SIMILAR PATTERNS OF AMINO ACIDS FOR 5NEL_A_ACTA302_0

List of similar pattern of amino acids derived from ASSAM search

Hit pattern: 3D amino acid arrangements similar to known drug binding site
Query pattern: Residues from known binding site for annotated drug that match the hit pattern

(Click link on the last column to view superposed patterns of amino acids in NGL viewer)
(Note that only 3-12 residue patterns can be used for ASSAM searches)
Filter list by:
Hit Macromolecule/
Organism		 Pfam Res. Interface HETATM RMSD Dali Z-score Seq. Identity (%) View Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1a5l UREASE (ALPHA
SUBUNIT)

(Klebsiella
aerogenes) 		PF00449
(Urease_alpha)
PF01979
(Amidohydro_1) 		4 ASP C 360
HIS C 272
HIS C 136
HIS C 219
 None
 0.90A 5nelA-1a5lC:
undetectable
5nelD-1a5lC:
3.3		 5nelA-1a5lC:
17.05
5nelD-1a5lC:
17.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1eyw PHOSPHOTRIESTERASE

(Brevundimonas
diminuta) 		PF02126
(PTE) 		4 ASP A 301
ASP A 253
HIS A 254
HIS A  55
 ZN  A 401 ( 2.6A)
None
None
ZN  A 401 (-3.2A)
 0.73A 5nelA-1eywA:
4.5
5nelD-1eywA:
3.2		 5nelA-1eywA:
21.43
5nelD-1eywA:
21.43
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1m68 HYPOTHETICAL PROTEIN
YCDX

(Escherichia
coli) 		PF02811
(PHP) 		4 ASP A 192
HIS A   9
HIS A 194
HIS A 131
 ZN  A 302 (-2.6A)
ZN  A 302 (-3.3A)
ZN  A 301 (-3.3A)
ZN  A 303 (-3.4A)
 0.86A 5nelA-1m68A:
3.5
5nelD-1m68A:
3.5		 5nelA-1m68A:
22.02
5nelD-1m68A:
22.02
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1ny1 PROBABLE
POLYSACCHARIDE
DEACETYLASE PDAA

(Bacillus
subtilis) 		PF01522
(Polysacc_deac_1) 		4 ASP A  73
HIS A 124
HIS A 128
HIS A 222
 None
 0.59A 5nelA-1ny1A:
21.0
5nelD-1ny1A:
20.9		 5nelA-1ny1A:
30.23
5nelD-1ny1A:
30.23
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1s3n HYPOTHETICAL PROTEIN
MJ0936

(Methanocaldococcus
jannaschii) 		PF12850
(Metallophos_2) 		5 ASP A  36
ASP A   8
HIS A  10
HIS A 122
HIS A  97
 MN  A 503 ( 3.1A)
MN  A 504 (-3.3A)
MN  A 504 (-3.5A)
MN  A 504 (-4.0A)
MN  A 503 (-3.6A)
 1.17A 5nelA-1s3nA:
undetectable
5nelD-1s3nA:
undetectable		 5nelA-1s3nA:
21.21
5nelD-1s3nA:
21.21
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1vme FLAVOPROTEIN

(Thermotoga
maritima) 		PF00258
(Flavodoxin_1) 		4 ASP A 168
HIS A  90
HIS A 228
HIS A 151
 FEO  A 401 (-2.5A)
FEO  A 401 (-3.3A)
FEO  A 401 (-3.3A)
FEO  A 401 (-3.5A)
 0.83A 5nelA-1vmeA:
undetectable
5nelD-1vmeA:
undetectable		 5nelA-1vmeA:
20.59
5nelD-1vmeA:
20.59
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1xm7 HYPOTHETICAL PROTEIN
AQ_1665

(Aquifex
aeolicus) 		PF12850
(Metallophos_2) 		5 ASP A  50
ASP A   7
HIS A   9
HIS A 147
HIS A 111
 None
 1.08A 5nelA-1xm7A:
undetectable
5nelD-1xm7A:
undetectable		 5nelA-1xm7A:
24.80
5nelD-1xm7A:
24.80
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ycg NITRIC OXIDE
REDUCTASE

(Moorella
thermoacetica) 		PF00258
(Flavodoxin_1)
PF00753
(Lactamase_B) 		5 ASP A 167
HIS A  86
HIS A 228
HIS A 148
HIS A  25
 FEO  A 501 ( 2.4A)
FEO  A 501 (-3.1A)
FEO  A 501 ( 3.1A)
FEO  A 501 (-2.8A)
EDO  A 602 ( 2.9A)
 1.10A 5nelA-1ycgA:
undetectable
5nelD-1ycgA:
undetectable		 5nelA-1ycgA:
22.25
5nelD-1ycgA:
22.25
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ycg NITRIC OXIDE
REDUCTASE

(Moorella
thermoacetica) 		PF00258
(Flavodoxin_1)
PF00753
(Lactamase_B) 		5 ASP A 167
HIS A 228
HIS A 172
HIS A 148
HIS A  25
 FEO  A 501 ( 2.4A)
FEO  A 501 ( 3.1A)
None
FEO  A 501 (-2.8A)
EDO  A 602 ( 2.9A)
 1.28A 5nelA-1ycgA:
undetectable
5nelD-1ycgA:
undetectable		 5nelA-1ycgA:
22.25
5nelD-1ycgA:
22.25
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2c1i PEPTIDOGLYCAN GLCNAC
DEACETYLASE

(Streptococcus
pneumoniae) 		PF01522
(Polysacc_deac_1) 		4 ASP A 276
HIS A 326
HIS A 330
HIS A 417
 ZN  A1465 ( 2.3A)
ZN  A1465 ( 3.2A)
ZN  A1465 ( 3.2A)
SO4  A1467 (-3.9A)
 0.25A 5nelA-2c1iA:
25.6
5nelD-2c1iA:
25.6		 5nelA-2c1iA:
23.52
5nelD-2c1iA:
23.52
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2c79 GLYCOSIDE HYDROLASE,
FAMILY
11:CLOSTRIDIUM
CELLULOSOME ENZYME,
DOCKERIN TYPE
I:POLYSACCHARIDE

(Ruminiclostridium
thermocellum) 		PF01522
(Polysacc_deac_1) 		4 ASP A 487
ASP A 488
HIS A 539
HIS A 630
 CO  A1685 ( 4.8A)
CO  A1685 (-2.8A)
CO  A1685 (-3.4A)
None
 0.42A 5nelA-2c79A:
23.6
5nelD-2c79A:
23.6		 5nelA-2c79A:
27.11
5nelD-2c79A:
27.11
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2cc0 ACETYL-XYLAN
ESTERASE

(Streptomyces
lividans) 		PF01522
(Polysacc_deac_1) 		5 ASP A  12
ASP A  13
HIS A  62
HIS A  66
HIS A 155
 ACT  A 201 (-3.4A)
ZN  A 200 (-2.7A)
ZN  A 200 ( 3.3A)
ZN  A 200 ( 3.3A)
ACT  A 201 (-4.4A)
 0.38A 5nelA-2cc0A:
23.5
5nelD-2cc0A:
23.7		 5nelA-2cc0A:
31.95
5nelD-2cc0A:
31.95
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2dqb DEOXYGUANOSINETRIPHO
SPHATE
TRIPHOSPHOHYDROLASE,
PUTATIVE

(Thermus
thermophilus) 		PF01966
(HD)
PF13286
(HD_assoc) 		4 HIS A 135
HIS A 112
HIS A 108
HIS A  79
 None
None
MG  A 506 (-4.6A)
MG  A 506 (-3.4A)
 0.80A 5nelA-2dqbA:
undetectable
5nelD-2dqbA:
undetectable		 5nelA-2dqbA:
22.02
5nelD-2dqbA:
22.02
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2e67 HYPOTHETICAL PROTEIN
TTHB029

(Thermus
thermophilus) 		PF04794
(YdjC) 		5 ASP A  20
ASP A  21
HIS A  60
HIS A 127
HIS A 215
 MG  A 301 (-4.3A)
MG  A 301 (-2.6A)
MG  A 301 (-3.3A)
MG  A 301 (-3.0A)
None
 0.79A 5nelA-2e67A:
9.8
5nelD-2e67A:
9.7		 5nelA-2e67A:
19.65
5nelD-2e67A:
19.65
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2eb0 MANGANESE-DEPENDENT
INORGANIC
PYROPHOSPHATASE

(Methanocaldococcus
jannaschii) 		PF01368
(DHH)
PF02833
(DHHA2) 		4 ASP A  87
HIS A  88
HIS A  89
HIS A   7
 None
MN  A 502 (-3.6A)
None
MN  A 501 (-3.5A)
 0.92A 5nelA-2eb0A:
undetectable
5nelD-2eb0A:
undetectable		 5nelA-2eb0A:
23.29
5nelD-2eb0A:
23.29
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2i5i UPF0249 PROTEIN
EF_3048

(Enterococcus
faecalis) 		PF04794
(YdjC) 		4 ASP A  11
ASP A  12
HIS A  63
HIS A 213
 None
 0.45A 5nelA-2i5iA:
10.5
5nelD-2i5iA:
10.6		 5nelA-2i5iA:
23.24
5nelD-2i5iA:
23.24
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2iw0 CHITIN DEACETYLASE

(Colletotrichum
lindemuthianum) 		PF01522
(Polysacc_deac_1) 		5 ASP A  49
ASP A  50
HIS A 104
HIS A 108
HIS A 206
 ACT  A1256 (-3.5A)
ZN  A1255 ( 2.5A)
ZN  A1255 ( 3.3A)
ZN  A1255 ( 3.2A)
ACT  A1256 (-4.3A)
 0.24A 5nelA-2iw0A:
24.1
5nelD-2iw0A:
24.2		 5nelA-2iw0A:
30.45
5nelD-2iw0A:
30.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2nly DIVERGENT
POLYSACCHARIDE
DEACETYLASE
HYPOTHETICAL PROTEIN

(Bacillus
halodurans) 		PF04748
(Polysacc_deac_2) 		5 ASP A  39
ASP A  40
HIS A  86
HIS A 133
HIS A 220
 ZN  A 300 ( 4.5A)
ZN  A 300 (-2.7A)
ZN  A 300 (-3.3A)
ZN  A 300 (-3.2A)
None
 0.76A 5nelA-2nlyA:
14.7
5nelD-2nlyA:
14.6		 5nelA-2nlyA:
19.85
5nelD-2nlyA:
19.85
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2ogi HYPOTHETICAL PROTEIN
SAG1661

(Streptococcus
agalactiae) 		PF01966
(HD) 		4 ASP A  59
HIS A 117
HIS A  91
HIS A  29
 FE  A 302 (-2.5A)
FE  A 302 ( 3.3A)
FE  A 302 ( 3.4A)
FE  A 301 ( 3.4A)
 0.91A 5nelA-2ogiA:
undetectable
5nelD-2ogiA:
undetectable		 5nelA-2ogiA:
24.32
5nelD-2ogiA:
24.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2p4z METAL-DEPENDENT
HYDROLASES OF THE
BETA-LACTAMASE
SUPERFAMILY II

(Caldanaerobacter
subterraneus) 		PF00753
(Lactamase_B) 		4 ASP A  80
HIS A  32
HIS A 255
HIS A 200
 FE  A1002 (-2.5A)
None
FE  A1002 (-3.5A)
FE  A1001 (-3.3A)
 0.84A 5nelA-2p4zA:
undetectable
5nelD-2p4zA:
undetectable		 5nelA-2p4zA:
22.55
5nelD-2p4zA:
22.55
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2q9u A-TYPE FLAVOPROTEIN

(Giardia
intestinalis) 		no annotation 5 ASP A 171
HIS A  90
HIS A 230
HIS A 152
HIS A  31
 FEO  A 701 ( 2.5A)
FEO  A 701 (-3.3A)
FEO  A 701 ( 3.3A)
FEO  A 701 ( 3.4A)
NO3  A 501 (-3.9A)
 1.28A 5nelA-2q9uA:
2.6
5nelD-2q9uA:
undetectable		 5nelA-2q9uA:
22.38
5nelD-2q9uA:
22.38
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2q9u A-TYPE FLAVOPROTEIN

(Giardia
intestinalis) 		no annotation 4 ASP A 171
HIS A 152
HIS A  85
HIS A 230
 FEO  A 701 ( 2.5A)
FEO  A 701 ( 3.4A)
FEO  A 701 (-3.5A)
FEO  A 701 ( 3.3A)
 0.92A 5nelA-2q9uA:
2.6
5nelD-2q9uA:
undetectable		 5nelA-2q9uA:
22.38
5nelD-2q9uA:
22.38
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2q9u A-TYPE FLAVOPROTEIN

(Giardia
intestinalis) 		no annotation 5 ASP A 171
HIS A 230
HIS A 176
HIS A 152
HIS A  31
 FEO  A 701 ( 2.5A)
FEO  A 701 ( 3.3A)
NO3  A 501 (-4.8A)
FEO  A 701 ( 3.4A)
NO3  A 501 (-3.9A)
 1.44A 5nelA-2q9uA:
2.6
5nelD-2q9uA:
undetectable		 5nelA-2q9uA:
22.38
5nelD-2q9uA:
22.38
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2w3z PUTATIVE DEACETYLASE

(Streptococcus
mutans) 		PF01522
(Polysacc_deac_1) 		5 ASP A 114
ASP A 115
HIS A 166
HIS A 170
HIS A 281
 PO4  A1313 (-3.4A)
ZN  A1312 (-2.6A)
ZN  A1312 ( 3.3A)
ZN  A1312 ( 3.3A)
PO4  A1313 (-3.9A)
 0.21A 5nelA-2w3zA:
22.1
5nelD-2w3zA:
22.1		 5nelA-2w3zA:
26.40
5nelD-2w3zA:
26.40
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2w9m POLYMERASE X

(Deinococcus
radiodurans) 		PF14520
(HHH_5)
PF14716
(HHH_8) 		4 ASP A 339
HIS A 518
HIS A 334
HIS A 428
 ZN  A1565 (-2.1A)
ZN  A1565 (-3.3A)
ZN  A1566 (-3.5A)
ZN  A1567 (-3.4A)
 0.85A 5nelA-2w9mA:
2.3
5nelD-2w9mA:
3.7		 5nelA-2w9mA:
17.62
5nelD-2w9mA:
17.62
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2wjf TYROSINE-PROTEIN
PHOSPHATASE CPSB

(Streptococcus
pneumoniae) 		no annotation 4 ASP A 199
HIS A   7
HIS A 201
HIS A 136
 MN  A1246 ( 2.8A)
MN  A1246 ( 3.3A)
MN  A1247 ( 3.3A)
MN  A1245 ( 3.5A)
 0.81A 5nelA-2wjfA:
5.2
5nelD-2wjfA:
5.4		 5nelA-2wjfA:
22.34
5nelD-2wjfA:
22.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2xmo LMO2642 PROTEIN

(Listeria
monocytogenes) 		PF00149
(Metallophos) 		5 ASP A 101
ASP A  47
HIS A  49
HIS A 283
HIS A 243
 FE  A 556 (-2.8A)
MN  A 555 (-3.2A)
MN  A 555 ( 3.4A)
MN  A 555 ( 3.4A)
FE  A 556 (-3.4A)
 1.08A 5nelA-2xmoA:
2.6
5nelD-2xmoA:
undetectable		 5nelA-2xmoA:
18.69
5nelD-2xmoA:
18.69
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2y8u CHITIN DEACETYLASE

(Aspergillus
nidulans) 		PF01522
(Polysacc_deac_1) 		5 ASP A  47
ASP A  48
HIS A  97
HIS A 101
HIS A 196
 PO4  A1238 (-3.9A)
CO  A1239 ( 2.4A)
CO  A1239 ( 3.3A)
CO  A1239 ( 3.2A)
PO4  A1238 (-4.1A)
 0.30A 5nelA-2y8uA:
24.9
5nelD-2y8uA:
25.1		 5nelA-2y8uA:
26.21
5nelD-2y8uA:
26.21
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2yb4 AMIDOHYDROLASE

(Chromobacterium
violaceum) 		PF02811
(PHP) 		4 ASP A 248
HIS A   9
HIS A 250
HIS A 191
 None
 0.93A 5nelA-2yb4A:
3.8
5nelD-2yb4A:
2.6		 5nelA-2yb4A:
23.79
5nelD-2yb4A:
23.79
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2z4g HISTIDINOL
PHOSPHATASE

(Thermus
thermophilus) 		PF02811
(PHP)
PF13263
(PHP_C) 		5 ASP A 224
HIS A   5
HIS A   7
HIS A 154
HIS A 108
 FE  A 503 (-2.5A)
FE  A 503 (-3.5A)
FE  A 503 (-3.4A)
FE  A 502 (-3.4A)
FE  A 502 (-3.5A)
 1.14A 5nelA-2z4gA:
3.2
5nelD-2z4gA:
3.3		 5nelA-2z4gA:
24.09
5nelD-2z4gA:
24.09
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2zoa PHOSPHOHYDROLASE

(Klebsiella
aerogenes) 		PF00149
(Metallophos) 		5 ASP A  50
ASP A   8
HIS A  10
HIS A 197
HIS A 156
 FE2  A 276 (-2.7A)
FE2  A 275 ( 3.1A)
FE2  A 275 ( 3.6A)
FE2  A 275 ( 3.6A)
FE2  A 276 (-3.6A)
 1.10A 5nelA-2zoaA:
undetectable
5nelD-2zoaA:
undetectable		 5nelA-2zoaA:
22.18
5nelD-2zoaA:
22.18
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2zwr METALLO-BETA-LACTAMA
SE SUPERFAMILY
PROTEIN

(Thermus
thermophilus) 		PF00753
(Lactamase_B) 		4 ASP A 144
HIS A 125
HIS A  54
HIS A 184
 ZN  A 208 ( 2.5A)
ZN  A 209 (-3.3A)
ZN  A 209 (-3.3A)
ZN  A 208 (-3.2A)
 0.92A 5nelA-2zwrA:
undetectable
5nelD-2zwrA:
undetectable		 5nelA-2zwrA:
23.74
5nelD-2zwrA:
23.74
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3auo DNA POLYMERASE BETA
FAMILY (X FAMILY)

(Thermus
thermophilus) 		PF14520
(HHH_5)
PF14716
(HHH_8)
PF14791
(DNA_pol_B_thumb) 		4 ASP A 529
HIS A 344
HIS A 468
HIS A 440
 ZN  A 579 ( 4.1A)
None
ZN  A 579 (-3.4A)
ZN  A 579 (-4.1A)
 0.88A 5nelA-3auoA:
2.7
5nelD-3auoA:
3.9		 5nelA-3auoA:
19.19
5nelD-3auoA:
19.19
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3auz DNA DOUBLE-STRAND
BREAK REPAIR PROTEIN
MRE11

(Methanocaldococcus
jannaschii) 		PF00149
(Metallophos) 		4 ASP A  49
ASP A   8
HIS A  10
HIS A 188
 MN  A 402 ( 2.9A)
MN  A 401 (-3.3A)
MN  A 401 (-3.4A)
MN  A 401 (-3.5A)
 0.82A 5nelA-3auzA:
2.2
5nelD-3auzA:
undetectable		 5nelA-3auzA:
19.10
5nelD-3auzA:
19.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3auz DNA DOUBLE-STRAND
BREAK REPAIR PROTEIN
MRE11

(Methanocaldococcus
jannaschii) 		PF00149
(Metallophos) 		4 ASP A  49
HIS A  10
HIS A 188
HIS A 158
 MN  A 402 ( 2.9A)
MN  A 401 (-3.4A)
MN  A 401 (-3.5A)
MN  A 402 (-3.5A)
 0.89A 5nelA-3auzA:
2.2
5nelD-3auzA:
undetectable		 5nelA-3auzA:
19.10
5nelD-3auzA:
19.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3b2r CGMP-SPECIFIC
3',5'-CYCLIC
PHOSPHODIESTERASE

(Homo sapiens) 		PF00233
(PDEase_I) 		4 ASP A 654
HIS A 613
HIS A 617
HIS A 684
 None
VDN  A   1 (-4.3A)
None
None
 0.87A 5nelA-3b2rA:
undetectable
5nelD-3b2rA:
undetectable		 5nelA-3b2rA:
21.92
5nelD-3b2rA:
21.92
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ccg HD SUPERFAMILY
HYDROLASE

(Clostridium
acetobutylicum) 		PF01966
(HD) 		4 ASP A  52
HIS A 111
HIS A  85
HIS A  22
 FE  A 190 (-2.6A)
FE  A 190 (-3.4A)
FE  A 190 ( 3.4A)
FE  A 191 ( 3.5A)
 0.88A 5nelA-3ccgA:
undetectable
5nelD-3ccgA:
undetectable		 5nelA-3ccgA:
20.46
5nelD-3ccgA:
20.46
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ck2 CONSERVED
UNCHARACTERIZED
PROTEIN (PREDICTED
PHOSPHOESTERASE
COG0622)

(Streptococcus
pneumoniae) 		PF12850
(Metallophos_2) 		5 ASP A  38
ASP A  11
HIS A  13
HIS A 112
HIS A  81
 MN  A 202 ( 2.9A)
MN  A 201 (-3.2A)
MN  A 201 (-3.5A)
MN  A 201 (-3.4A)
MN  A 202 (-3.3A)
 1.10A 5nelA-3ck2A:
undetectable
5nelD-3ck2A:
undetectable		 5nelA-3ck2A:
23.74
5nelD-3ck2A:
23.74
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3dev SH1221

(Staphylococcus
haemolyticus) 		PF01368
(DHH)
PF02272
(DHHA1) 		4 ASP A 105
HIS A 106
HIS A 107
HIS A  23
 None
MG  A 323 (-3.6A)
None
None
 0.93A 5nelA-3devA:
undetectable
5nelD-3devA:
undetectable		 5nelA-3devA:
21.82
5nelD-3devA:
21.82
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3gve YFKN PROTEIN

(Bacillus
subtilis) 		PF00149
(Metallophos) 		5 ASP A  61
ASP A  16
HIS A  18
HIS A 248
HIS A 213
 MG  A 403 ( 2.7A)
MN  A 402 (-3.2A)
MN  A 402 (-3.4A)
MN  A 402 (-3.4A)
MG  A 403 (-3.5A)
 1.07A 5nelA-3gveA:
undetectable
5nelD-3gveA:
undetectable		 5nelA-3gveA:
23.04
5nelD-3gveA:
23.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3h3e UNCHARACTERIZED
PROTEIN TM1679

(Thermotoga
maritima) 		PF00753
(Lactamase_B) 		4 ASP A  61
HIS A  19
HIS A 224
HIS A 170
 ZN  A 256 ( 4.5A)
None
None
ZN  A 256 (-3.6A)
 0.85A 5nelA-3h3eA:
undetectable
5nelD-3h3eA:
undetectable		 5nelA-3h3eA:
23.45
5nelD-3h3eA:
23.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3hc1 UNCHARACTERIZED HDOD
DOMAIN PROTEIN

(Geobacter
sulfurreducens) 		PF08668
(HDOD) 		4 ASP A 152
HIS A 216
HIS A 192
HIS A 121
 FE  A 306 ( 2.5A)
FE  A 305 (-3.4A)
FE  A 305 (-3.5A)
FE  A 306 (-3.4A)
 0.90A 5nelA-3hc1A:
undetectable
5nelD-3hc1A:
undetectable		 5nelA-3hc1A:
21.86
5nelD-3hc1A:
21.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3hft WBMS, POLYSACCHARIDE
DEACETYLASE INVOLVED
IN O-ANTIGEN
BIOSYNTHESIS

(Bordetella
bronchiseptica) 		no annotation 5 ASP A  43
ASP A  45
HIS A  91
HIS A 126
HIS A 207
 EDO  A 261 (-3.4A)
ZN  A 257 (-2.1A)
ZN  A 257 ( 3.4A)
ZN  A 257 ( 3.4A)
EDO  A 261 (-3.8A)
 0.76A 5nelA-3hftA:
10.8
5nelD-3hftA:
10.2		 5nelA-3hftA:
24.41
5nelD-3hftA:
24.41
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ovg AMIDOHYDROLASE

(Mycoplasma
synoviae) 		PF02126
(PTE) 		4 HIS A  26
HIS A  24
HIS A 100
HIS A 186
 ZN  A 362 (-3.5A)
ZN  A 362 (-3.6A)
KCX  A 153 ( 4.1A)
ZN  A 363 (-3.5A)
 0.92A 5nelA-3ovgA:
4.7
5nelD-3ovgA:
undetectable		 5nelA-3ovgA:
21.93
5nelD-3ovgA:
21.93
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3py6 BETA-LACTAMASE-LIKE

(Brucella
abortus) 		PF12706
(Lactamase_B_2) 		4 ASP A 188
HIS A 170
HIS A  86
HIS A 241
 MN  A 300 (-2.5A)
MN  A 301 ( 3.4A)
MN  A 301 (-3.4A)
MN  A 300 ( 3.4A)
 0.89A 5nelA-3py6A:
undetectable
5nelD-3py6A:
undetectable		 5nelA-3py6A:
22.60
5nelD-3py6A:
22.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3qfk UNCHARACTERIZED
PROTEIN

(Staphylococcus
aureus) 		PF00149
(Metallophos)
PF02872
(5_nucleotid_C) 		5 ASP A  56
ASP A  11
HIS A  13
HIS A 233
HIS A 191
 MN  A 513 ( 2.7A)
ZN  A 512 (-3.2A)
ZN  A 512 (-3.5A)
ZN  A 512 (-3.6A)
MN  A 513 (-3.6A)
 1.08A 5nelA-3qfkA:
undetectable
5nelD-3qfkA:
2.0		 5nelA-3qfkA:
18.29
5nelD-3qfkA:
18.29
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3qy7 TYROSINE-PROTEIN
PHOSPHATASE YWQE

(Bacillus
subtilis) 		no annotation 4 ASP A 194
HIS A   7
HIS A 196
HIS A 136
 FE  A 264 ( 2.6A)
FE  A 264 ( 3.3A)
MG  A 265 ( 3.3A)
FE  A 263 (-3.4A)
 0.77A 5nelA-3qy7A:
4.7
5nelD-3qy7A:
4.5		 5nelA-3qy7A:
21.35
5nelD-3qy7A:
21.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3rqz METALLOPHOSPHOESTERA
SE

(Sphaerobacter
thermophilus) 		PF12850
(Metallophos_2) 		5 ASP A  34
ASP A   8
HIS A  10
HIS A 149
HIS A 114
 ZN  A 301 ( 3.2A)
ZN  A 301 ( 3.1A)
ZN  A 301 (-3.4A)
ZN  A 301 (-3.5A)
ZN  A 302 (-4.2A)
 1.05A 5nelA-3rqzA:
undetectable
5nelD-3rqzA:
undetectable		 5nelA-3rqzA:
18.28
5nelD-3rqzA:
18.28
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3rxz POLYSACCHARIDE
DEACETYLASE

(Mycolicibacterium
smegmatis) 		PF01522
(Polysacc_deac_1) 		5 ASP A  29
ASP A  31
HIS A 104
HIS A 108
HIS A 239
 ZN  A 299 ( 4.4A)
ZN  A 299 (-2.1A)
ZN  A 299 (-3.4A)
ZN  A 299 (-3.4A)
None
 0.53A 5nelA-3rxzA:
16.6
5nelD-3rxzA:
16.6		 5nelA-3rxzA:
22.48
5nelD-3rxzA:
22.48
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3t1i DOUBLE-STRAND BREAK
REPAIR PROTEIN
MRE11A

(Homo sapiens) 		PF00149
(Metallophos)
PF04152
(Mre11_DNA_bind) 		5 ASP A  60
ASP A  20
HIS A  22
HIS A 247
HIS A 217
 MN  A 413 ( 2.9A)
MN  A 412 (-3.1A)
MN  A 412 (-3.4A)
MN  A 412 (-3.4A)
MN  A 413 (-3.5A)
 1.06A 5nelA-3t1iA:
undetectable
5nelD-3t1iA:
undetectable		 5nelA-3t1iA:
20.87
5nelD-3t1iA:
20.87
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3t8l ADENINE DEAMINASE 2

(Agrobacterium
fabrum) 		PF01979
(Amidohydro_1)
PF13382
(Adenine_deam_C) 		4 ASP A 289
HIS A 239
HIS A  92
HIS A 122
 UNX  A 608 ( 2.4A)
UNX  A 606 ( 3.6A)
UNX  A 608 ( 3.2A)
UNX  A 607 ( 3.5A)
 0.91A 5nelA-3t8lA:
4.3
5nelD-3t8lA:
3.9		 5nelA-3t8lA:
16.50
5nelD-3t8lA:
16.50
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3tmc UNCHARACTERIZED
PROTEIN

(Bdellovibrio
bacteriovorus) 		PF13487
(HD_5) 		4 ASP A 184
HIS A 237
HIS A 212
HIS A 150
 FE  A 310 (-2.5A)
FE  A 309 (-3.4A)
FE  A 309 ( 3.4A)
FE  A 310 ( 3.3A)
 0.87A 5nelA-3tmcA:
undetectable
5nelD-3tmcA:
undetectable		 5nelA-3tmcA:
21.83
5nelD-3tmcA:
21.83
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3vus POLY-BETA-1,6-N-ACET
YL-D-GLUCOSAMINE
N-DEACETYLASE

(Escherichia
coli) 		PF01522
(Polysacc_deac_1) 		5 ASP A 114
ASP A 115
HIS A 184
HIS A 189
HIS A  55
 ACT  A 402 (-3.8A)
ZN  A 401 ( 2.7A)
ZN  A 401 ( 3.4A)
ZN  A 401 ( 3.4A)
ACT  A 402 (-3.9A)
 0.49A 5nelA-3vusA:
9.4
5nelD-3vusA:
3.9		 5nelA-3vusA:
22.41
5nelD-3vusA:
22.41
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3wx7 CHITIN
OLIGOSACCHARIDE
DEACETYLASE

(Vibrio
parahaemolyticus) 		PF01522
(Polysacc_deac_1) 		5 ASP A  35
ASP A  36
HIS A  93
HIS A  97
HIS A 291
 ACT  A 903 (-3.5A)
ZN  A 902 ( 2.5A)
ZN  A 902 ( 3.4A)
ZN  A 902 ( 3.3A)
ACT  A 903 (-4.4A)
 0.36A 5nelA-3wx7A:
16.5
5nelD-3wx7A:
16.3		 5nelA-3wx7A:
21.10
5nelD-3wx7A:
21.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4cob KYNURENINE
FORMAMIDASE

(Pseudomonas
aeruginosa) 		PF04199
(Cyclase) 		4 ASP A  56
HIS A  60
HIS A 161
HIS A  54
 ZN  A 401 ( 2.5A)
ZN  A 401 ( 4.8A)
ZN  A 401 (-3.4A)
ZN  A 402 (-3.3A)
 0.77A 5nelA-4cobA:
undetectable
5nelD-4cobA:
undetectable		 5nelA-4cobA:
22.51
5nelD-4cobA:
22.51
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4cog KYNURENINE
FORMAMIDASE

(Burkholderia
cenocepacia) 		PF04199
(Cyclase) 		4 ASP A  54
HIS A  58
HIS A 160
HIS A  52
 ZN  A 401 (-2.5A)
GOL  A1213 ( 3.7A)
ZN  A 401 ( 3.3A)
CD  A 402 ( 3.4A)
 0.82A 5nelA-4cogA:
undetectable
5nelD-4cogA:
undetectable		 5nelA-4cogA:
24.81
5nelD-4cogA:
24.81
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4cz1 KYNURENINE
FORMAMIDASE

(Bacillus
anthracis) 		PF04199
(Cyclase) 		4 ASP A  56
HIS A  60
HIS A 161
HIS A  54
 ZN  A 401 ( 2.5A)
VNJ  A 501 (-4.2A)
ZN  A 401 (-3.4A)
ZN  A 402 (-3.5A)
 0.75A 5nelA-4cz1A:
undetectable
5nelD-4cz1A:
undetectable		 5nelA-4cz1A:
22.14
5nelD-4cz1A:
22.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4dwe UNCHARACTERIZED
PROTEIN

(Bacteroides
ovatus) 		PF15421
(Polysacc_deac_3) 		4 ASP A 101
ASP A 102
HIS A 213
HIS A 337
 GOL  A 500 (-3.4A)
GOL  A 500 ( 4.4A)
GOL  A 500 (-4.2A)
GOL  A 500 (-4.0A)
 0.49A 5nelA-4dweA:
9.6
5nelD-4dweA:
9.2		 5nelA-4dweA:
19.71
5nelD-4dweA:
19.71
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4efz METALLO-BETA-LACTAMA
SE FAMILY PROTEIN

(Burkholderia
pseudomallei) 		PF00753
(Lactamase_B) 		5 ASP A 170
HIS A 143
HIS A  68
HIS A 212
HIS A  73
 CA  A 301 (-3.3A)
CA  A 301 (-3.6A)
CA  A 301 (-3.5A)
None
None
 1.30A 5nelA-4efzA:
undetectable
5nelD-4efzA:
undetectable		 5nelA-4efzA:
21.52
5nelD-4efzA:
21.52
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4f9d POLY-BETA-1,6-N-ACET
YL-D-GLUCOSAMINE
N-DEACETYLASE

(Escherichia
coli) 		PF01522
(Polysacc_deac_1)
PF14883
(GHL13) 		5 ASP A 114
ASP A 115
HIS A 184
HIS A 189
HIS A  55
 ACY  A 702 (-3.7A)
NI  A 701 ( 2.7A)
NI  A 701 ( 3.4A)
NI  A 701 ( 3.4A)
ACY  A 702 (-3.8A)
 0.57A 5nelA-4f9dA:
3.9
5nelD-4f9dA:
4.6		 5nelA-4f9dA:
17.61
5nelD-4f9dA:
17.61
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4fbq DNA REPAIR AND
TELOMERE MAINTENANCE
PROTEIN NBS1,DNA
REPAIR PROTEIN RAD32
CHIMERIC PROTEIN

(Schizosaccharomyces
pombe) 		PF00149
(Metallophos)
PF04152
(Mre11_DNA_bind) 		4 ASP A1065
ASP A1025
HIS A1027
HIS A1252
 MN  A1501 ( 3.0A)
MN  A1502 (-3.2A)
MN  A1502 (-3.5A)
MN  A1502 (-3.7A)
 0.93A 5nelA-4fbqA:
undetectable
5nelD-4fbqA:
undetectable		 5nelA-4fbqA:
20.36
5nelD-4fbqA:
20.36
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4fcx DNA REPAIR PROTEIN
RAD32

(Schizosaccharomyces
pombe) 		no annotation 5 ASP B  65
ASP B  25
HIS B  27
HIS B 252
HIS B 222
 MN  B 502 ( 3.0A)
MN  B 501 (-3.3A)
MN  B 501 (-3.7A)
MN  B 501 (-3.5A)
MN  B 502 (-3.6A)
 1.04A 5nelA-4fcxB:
undetectable
5nelD-4fcxB:
undetectable		 5nelA-4fcxB:
20.46
5nelD-4fcxB:
20.46
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4gk8 HISTIDINOL-PHOSPHATA
SE

(Lactococcus
lactis) 		PF02811
(PHP) 		4 ASP A 228
HIS A  11
HIS A 154
HIS A 109
 ZN  A 303 ( 2.6A)
ZN  A 303 ( 3.3A)
ZN  A 301 ( 3.3A)
ZN  A 301 ( 3.3A)
 0.88A 5nelA-4gk8A:
4.5
5nelD-4gk8A:
3.9		 5nelA-4gk8A:
22.77
5nelD-4gk8A:
22.77
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4gxw ADENOSINE DEAMINASE

(Burkholderia
ambifaria) 		PF00962
(A_deaminase) 		4 ASP A 301
HIS A 305
HIS A  36
HIS A  34
 None
None
ZN  A 401 (-3.3A)
ZN  A 401 (-3.4A)
 0.92A 5nelA-4gxwA:
2.8
5nelD-4gxwA:
4.2		 5nelA-4gxwA:
19.79
5nelD-4gxwA:
19.79
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4hci CUPREDOXIN 1

(Bacillus
anthracis) 		PF13473
(Cupredoxin_1) 		4 ASP A  51
ASP A  52
HIS A  79
HIS A 117
 None
 0.93A 5nelA-4hciA:
undetectable
5nelD-4hciA:
undetectable		 5nelA-4hciA:
16.60
5nelD-4hciA:
16.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4i6m ACTIN-LIKE PROTEIN
ARP9

(Saccharomyces
cerevisiae) 		PF00022
(Actin) 		4 ASP B 163
ASP B 170
HIS B 168
HIS B 116
 PO4  B 504 (-2.8A)
None
PO4  B 501 (-3.9A)
None
 0.87A 5nelA-4i6mB:
undetectable
5nelD-4i6mB:
undetectable		 5nelA-4i6mB:
18.65
5nelD-4i6mB:
18.65
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4l1g PEPTIDOGLYCAN
N-ACETYLGLUCOSAMINE
DEACETYLASE

(Bacillus cereus) 		PF01522
(Polysacc_deac_1) 		5 ASP A  80
ASP A  81
HIS A 131
HIS A 135
HIS A 225
 ACT  A 302 (-3.8A)
ACT  A 302 ( 4.0A)
PXU  A 171 ( 3.8A)
PXU  A 171 (-3.6A)
ACT  A 302 (-4.0A)
 0.36A 5nelA-4l1gA:
24.4
5nelD-4l1gA:
24.4		 5nelA-4l1gA:
34.83
5nelD-4l1gA:
34.83
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ly4 PEPTIDOGLYCAN
DEACETYLASE

(Helicobacter
pylori) 		PF01522
(Polysacc_deac_1) 		5 ASP A  12
ASP A  14
HIS A  86
HIS A  90
HIS A 247
 ZN  A 301 (-4.6A)
ZN  A 301 (-2.1A)
ZN  A 301 (-3.4A)
ZN  A 301 (-3.4A)
None
 0.65A 5nelA-4ly4A:
15.8
5nelD-4ly4A:
4.5		 5nelA-4ly4A:
23.62
5nelD-4ly4A:
23.62
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4m0v EXONUCLEASE SUBUNIT
SBCD

(Escherichia
coli) 		PF00149
(Metallophos)
PF12320
(SbcD_C) 		4 ASP A  48
ASP A   8
HIS A  10
HIS A 224
 MN  A 403 ( 2.6A)
MN  A 402 (-3.2A)
MN  A 402 (-3.3A)
MN  A 402 (-4.0A)
 0.91A 5nelA-4m0vA:
undetectable
5nelD-4m0vA:
undetectable		 5nelA-4m0vA:
21.16
5nelD-4m0vA:
21.16
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4m8d PUTATIVE
UNCHARACTERIZED
PROTEIN

(Labrenzia
aggregata) 		PF04199
(Cyclase) 		4 ASP A  79
HIS A  83
HIS A 212
HIS A  77
 MN  A 301 ( 2.5A)
23J  A 302 (-3.6A)
23J  A 302 (-4.0A)
MN  A 301 ( 3.3A)
 0.68A 5nelA-4m8dA:
undetectable
5nelD-4m8dA:
undetectable		 5nelA-4m8dA:
23.02
5nelD-4m8dA:
23.02
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4nz5 DEACETYLASE DA1

(Vibrio cholerae) 		PF01522
(Polysacc_deac_1) 		5 ASP A  39
ASP A  40
HIS A  97
HIS A 101
HIS A 295
 ACT  A 503 (-3.4A)
CD  A 502 ( 2.6A)
CD  A 502 ( 3.6A)
NDG  A 504 ( 3.4A)
ACT  A 503 (-4.5A)
 0.42A 5nelA-4nz5A:
16.5
5nelD-4nz5A:
16.5		 5nelA-4nz5A:
20.36
5nelD-4nz5A:
20.36
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4orb SERINE/THREONINE-PRO
TEIN PHOSPHATASE 2B
CATALYTIC SUBUNIT
ALPHA ISOFORM

(Mus musculus) 		PF00149
(Metallophos) 		4 ASP A 118
ASP A  90
HIS A  92
HIS A 199
 ZN  A 601 ( 3.0A)
FE  A 602 ( 3.4A)
FE  A 602 (-4.1A)
ZN  A 601 (-3.5A)
 0.92A 5nelA-4orbA:
2.4
5nelD-4orbA:
2.4		 5nelA-4orbA:
18.13
5nelD-4orbA:
18.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4u10 POLY-BETA-1,6-N-ACET
YL-D-GLUCOSAMINE
N-DEACETYLASE

(Aggregatibacter
actinomycetemcomitans) 		PF01522
(Polysacc_deac_1) 		5 ASP A  98
ASP A  99
HIS A 168
HIS A 173
HIS A  34
 ZN  A 402 ( 3.1A)
ZN  A 401 (-2.4A)
ZN  A 401 (-3.3A)
ZN  A 401 (-3.2A)
ZN  A 402 ( 3.3A)
 0.47A 5nelA-4u10A:
3.9
5nelD-4u10A:
4.2		 5nelA-4u10A:
23.23
5nelD-4u10A:
23.23
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4uwq SULFUR OXIDATION
PROTEIN SOXB

(Thermus
thermophilus) 		PF02872
(5_nucleotid_C) 		5 ASP A 143
ASP A  47
HIS A  49
HIS A 299
HIS A 274
 MN  A 581 ( 2.9A)
MN  A 580 (-3.2A)
MN  A 580 (-3.9A)
MN  A 580 (-3.6A)
MN  A 581 (-3.5A)
 1.10A 5nelA-4uwqA:
undetectable
5nelD-4uwqA:
undetectable		 5nelA-4uwqA:
18.57
5nelD-4uwqA:
18.57
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4v33 POLYSACCHARIDE
DEACETYLASE-LIKE
PROTEIN

(Bacillus
anthracis) 		PF01522
(Polysacc_deac_1) 		5 ASP A 205
ASP A 206
HIS A 264
HIS A 268
HIS A 150
 ACT  A1361 (-3.5A)
ZN  A1362 (-2.7A)
ZN  A1362 ( 3.3A)
ZN  A1362 ( 3.3A)
ACT  A1361 (-4.0A)
 0.45A 5nelA-4v33A:
3.8
5nelD-4v33A:
3.9		 5nelA-4v33A:
22.47
5nelD-4v33A:
22.47
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4wcj POLYSACCHARIDE
DEACETYLASE

(Ammonifex
degensii) 		PF01522
(Polysacc_deac_1) 		5 ASP A 114
ASP A 115
HIS A 173
HIS A 178
HIS A  44
 ZN  A 301 ( 4.8A)
ZN  A 301 (-2.7A)
ZN  A 301 (-3.3A)
ZN  A 301 (-3.3A)
None
 0.44A 5nelA-4wcjA:
4.7
5nelD-4wcjA:
4.1		 5nelA-4wcjA:
21.07
5nelD-4wcjA:
21.07
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4wjb PUTATIVE
AMIDOHYDROLASE/PEPTI
DASE

(Burkholderia
cenocepacia) 		PF01546
(Peptidase_M20)
PF07687
(M20_dimer) 		4 ASP A  99
HIS A 195
HIS A  88
HIS A 387
 ZN  A 501 (-1.8A)
ZN  A 501 (-3.3A)
ZN  A 501 (-3.3A)
ZN  A 501 (-2.8A)
 0.93A 5nelA-4wjbA:
undetectable
5nelD-4wjbA:
undetectable		 5nelA-4wjbA:
21.75
5nelD-4wjbA:
21.75
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4xuk PUTATIVE HYDROLASE

(Acinetobacter
sp. NBRC 100985) 		PF00753
(Lactamase_B) 		4 ASP A 265
HIS A 244
HIS A 155
HIS A 312
 ZN  A 401 ( 2.5A)
ZN  A 402 (-3.3A)
ZN  A 402 (-3.5A)
ZN  A 401 (-3.4A)
 0.91A 5nelA-4xukA:
undetectable
5nelD-4xukA:
undetectable		 5nelA-4xukA:
19.60
5nelD-4xukA:
19.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5b7i CRISPR-ASSOCIATED
NUCLEASE/HELICASE
CAS3 SUBTYPE
I-F/YPEST

(Pseudomonas
aeruginosa) 		no annotation 5 ASP A 124
HIS A 352
HIS A 123
HIS A 149
HIS A 221
 CA  A1102 ( 2.6A)
CA  A1102 (-3.6A)
CA  A1102 (-3.9A)
CA  A1101 (-3.8A)
CA  A1101 (-3.5A)
 1.35A 5nelA-5b7iA:
undetectable
5nelD-5b7iA:
undetectable		 5nelA-5b7iA:
11.59
5nelD-5b7iA:
11.59
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5bu6 BPSB (PGAB),
POLY-BETA-1,6-N-ACET
YL-D-GLUCOSAMINE
N-DEACETYLASE

(Bordetella
bronchiseptica) 		PF01522
(Polysacc_deac_1) 		5 ASP A 113
ASP A 114
HIS A 184
HIS A 189
HIS A  49
 None
NI  A 401 (-2.5A)
NI  A 401 ( 3.3A)
NI  A 401 ( 3.3A)
None
 1.33A 5nelA-5bu6A:
3.2
5nelD-5bu6A:
2.4		 5nelA-5bu6A:
21.45
5nelD-5bu6A:
21.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5dgo CELL DIVISION
CONTROL PROTEIN 45
HOMOLOG

(Homo sapiens) 		PF02724
(CDC45) 		4 ASP A 543
HIS A 101
HIS A 194
HIS A 541
 None
 0.90A 5nelA-5dgoA:
undetectable
5nelD-5dgoA:
undetectable		 5nelA-5dgoA:
17.89
5nelD-5dgoA:
17.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5dny DNA DOUBLE-STRAND
BREAK REPAIR PROTEIN
MRE11

(Methanocaldococcus
jannaschii) 		PF00149
(Metallophos) 		4 ASP A  49
ASP A   8
HIS A  10
HIS A 188
 MG  A 402 ( 2.7A)
MG  A 401 (-2.8A)
MG  A 401 (-3.5A)
MG  A 401 (-3.4A)
 0.79A 5nelA-5dnyA:
undetectable
5nelD-5dnyA:
undetectable		 5nelA-5dnyA:
20.25
5nelD-5dnyA:
20.25
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5dny DNA DOUBLE-STRAND
BREAK REPAIR PROTEIN
MRE11

(Methanocaldococcus
jannaschii) 		PF00149
(Metallophos) 		4 ASP A  49
HIS A  10
HIS A 188
HIS A 158
 MG  A 402 ( 2.7A)
MG  A 401 (-3.5A)
MG  A 401 (-3.4A)
MG  A 402 (-4.2A)
 0.92A 5nelA-5dnyA:
undetectable
5nelD-5dnyA:
undetectable		 5nelA-5dnyA:
20.25
5nelD-5dnyA:
20.25
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5eqv BIFUNCTIONAL
2',3'-CYCLIC
NUCLEOTIDE
2'-PHOSPHODIESTERASE
/3'-NUCLEOTIDASE
PERIPLASMIC
PRECURSOR PROTEIN

(Yersinia pestis) 		PF00149
(Metallophos) 		5 ASP A  84
ASP A  39
HIS A  41
HIS A 267
HIS A 233
 FE  A 401 (-2.8A)
FE  A 402 (-3.1A)
FE  A 402 ( 3.4A)
FE  A 402 ( 3.4A)
FE  A 401 (-3.4A)
 1.10A 5nelA-5eqvA:
undetectable
5nelD-5eqvA:
undetectable		 5nelA-5eqvA:
24.22
5nelD-5eqvA:
24.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5fql IDURONATE-2-SULFATAS
E

(Homo sapiens) 		PF00884
(Sulfatase) 		4 ASP A  45
ASP A  46
HIS A 335
HIS A 229
 CA  A1551 (-3.0A)
CA  A1551 (-3.0A)
CA  A1551 (-3.3A)
ALS  A  84 ( 4.0A)
 0.87A 5nelA-5fqlA:
undetectable
5nelD-5fqlA:
undetectable		 5nelA-5fqlA:
20.34
5nelD-5fqlA:
20.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5jju UNCHARACTERIZED
PROTEIN RV2837C

(Mycobacterium
tuberculosis) 		PF01368
(DHH)
PF02272
(DHHA1) 		4 ASP A 130
HIS A 131
HIS A 132
HIS A  41
 None
MN  A1001 (-3.5A)
A  C1004 ( 3.5A)
MN  A1002 (-3.5A)
 0.93A 5nelA-5jjuA:
undetectable
5nelD-5jjuA:
undetectable		 5nelA-5jjuA:
20.00
5nelD-5jjuA:
20.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5jmu PEPTIDOGLYCAN
N-ACETYLGLUCOSAMINE
DEACETYLASE

([Eubacterium]
rectale) 		PF01522
(Polysacc_deac_1) 		5 ASP A 297
ASP A 298
HIS A 346
HIS A 350
HIS A 456
 ZN  A 502 ( 4.8A)
ZN  A 502 (-2.6A)
ZN  A 502 (-3.3A)
ZN  A 502 (-3.3A)
None
 0.35A 5nelA-5jmuA:
27.0
5nelD-5jmuA:
27.2		 5nelA-5jmuA:
31.44
5nelD-5jmuA:
31.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5jp6 PUTATIVE
POLYSACCHARIDE
DEACETYLASE

(Bdellovibrio
bacteriovorus) 		PF01522
(Polysacc_deac_1) 		4 ASP A 176
ASP A 177
HIS A 227
HIS A 335
 ZN  A 401 ( 4.6A)
ZN  A 401 (-2.4A)
ZN  A 401 (-3.0A)
None
 0.62A 5nelA-5jp6A:
20.7
5nelD-5jp6A:
20.7		 5nelA-5jp6A:
24.74
5nelD-5jp6A:
24.74
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5lgc ARCE4A

(Arthrobacter
sp. AW19M34-1) 		PF01522
(Polysacc_deac_1) 		5 ASP A  32
ASP A  33
HIS A  82
HIS A  86
HIS A 173
 CBS  A 301 (-4.0A)
CBS  A 301 (-2.9A)
CBS  A 301 (-3.8A)
CBS  A 301 (-3.7A)
CBS  A 301 (-4.3A)
 0.49A 5nelA-5lgcA:
24.6
5nelD-5lgcA:
24.9		 5nelA-5lgcA:
33.47
5nelD-5lgcA:
33.47
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5lmc ANAEROBIC NITRIC
OXIDE REDUCTASE
FLAVORUBREDOXIN

(Escherichia
coli) 		PF00258
(Flavodoxin_1)
PF00301
(Rubredoxin)
PF00753
(Lactamase_B) 		5 ASP A 166
HIS A  84
HIS A 227
HIS A 147
HIS A  23
 FEO  A 501 ( 2.5A)
FEO  A 501 (-3.2A)
FEO  A 501 ( 3.3A)
FEO  A 501 ( 3.4A)
PO4  A 503 ( 4.2A)
 1.19A 5nelA-5lmcA:
undetectable
5nelD-5lmcA:
undetectable		 5nelA-5lmcA:
19.42
5nelD-5lmcA:
19.42
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5lmc ANAEROBIC NITRIC
OXIDE REDUCTASE
FLAVORUBREDOXIN

(Escherichia
coli) 		PF00258
(Flavodoxin_1)
PF00301
(Rubredoxin)
PF00753
(Lactamase_B) 		5 ASP A 166
HIS A 227
HIS A 171
HIS A 147
HIS A  23
 FEO  A 501 ( 2.5A)
FEO  A 501 ( 3.3A)
PO4  A 503 (-4.5A)
FEO  A 501 ( 3.4A)
PO4  A 503 ( 4.2A)
 1.11A 5nelA-5lmcA:
undetectable
5nelD-5lmcA:
undetectable		 5nelA-5lmcA:
19.42
5nelD-5lmcA:
19.42
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5nc6 PEPTIDOGLYCAN
N-ACETYLGLUCOSAMINE
DEACETYLASE

(Bacillus cereus) 		no annotation 5 ASP A  76
ASP A  77
HIS A 126
HIS A 130
HIS A 230
 ACT  A 301 ( 3.5A)
ZN  A 302 ( 2.2A)
ZN  A 302 ( 3.3A)
ZN  A 302 ( 3.3A)
ACT  A 301 (-4.2A)
 0.15A 5nelA-5nc6A:
39.3
5nelD-5nc6A:
38.1		 5nelA-5nc6A:
undetectable
5nelD-5nc6A:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5nek PEPTIDOGLYCAN
N-ACETYLGLUCOSAMINE
DEACETYLASE

(Bacillus cereus) 		no annotation 5 ASP A  76
ASP A  77
HIS A 126
HIS A 130
HIS A 230
 ZN  A 301 ( 4.7A)
ZN  A 301 (-2.3A)
ZN  A 301 (-3.4A)
ZN  A 301 ( 3.3A)
ACT  A 302 (-4.0A)
 0.29A 5nelA-5nekA:
39.4
5nelD-5nekA:
38.1		 5nelA-5nekA:
undetectable
5nelD-5nekA:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5nmp ISATIN HYDROLASE

(Ralstonia
solanacearum) 		no annotation 4 ASP A  80
HIS A  84
HIS A 214
HIS A  78
 MN  A 301 ( 2.4A)
SIN  A 302 (-3.7A)
SIN  A 302 (-4.2A)
MN  A 301 (-3.3A)
 0.70A 5nelA-5nmpA:
undetectable
5nelD-5nmpA:
undetectable		 5nelA-5nmpA:
undetectable
5nelD-5nmpA:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5nnb ISATIN HYDROLASE A

(Labrenzia
aggregata) 		no annotation 4 ASP A  75
HIS A  79
HIS A 207
HIS A  73
 MN  A 301 ( 1.8A)
92K  A 302 (-3.2A)
92K  A 302 (-4.0A)
MN  A 301 (-3.2A)
 0.70A 5nelA-5nnbA:
undetectable
5nelD-5nnbA:
undetectable		 5nelA-5nnbA:
undetectable
5nelD-5nnbA:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5nny WIPB

(Legionella
pneumophila) 		no annotation 4 ASP A 118
ASP A 122
HIS A 151
HIS A  34
 None
 0.85A 5nelA-5nnyA:
undetectable
5nelD-5nnyA:
undetectable		 5nelA-5nnyA:
24.22
5nelD-5nnyA:
24.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5o25 TMPDE

(Thermotoga
maritima) 		no annotation 4 ASP A 103
HIS A 104
HIS A 105
HIS A  19
 None
MN  A 402 (-3.5A)
PG4  A 403 (-4.5A)
MN  A 401 (-3.5A)
 0.91A 5nelA-5o25A:
undetectable
5nelD-5o25A:
undetectable		 5nelA-5o25A:
20.40
5nelD-5o25A:
20.40
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5o6y PEPTIDOGLYCAN
N-ACETYLGLUCOSAMINE
DEACETYLASE

(Bacillus cereus) 		no annotation 5 ASP B  80
ASP B  81
HIS B 131
HIS B 135
HIS B 225
 5YA  B 302 (-3.7A)
5YA  B 302 ( 2.5A)
ZN  B 303 ( 3.4A)
ZN  B 303 ( 3.7A)
5YA  B 302 (-4.3A)
 0.53A 5nelA-5o6yB:
24.6
5nelD-5o6yB:
24.5		 5nelA-5o6yB:
undetectable
5nelD-5o6yB:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5xt3 PHOSPHODIESTERASE
ACTING ON CYCLIC
DINUCLEOTIDES

(Staphylococcus
aureus) 		no annotation 4 ASP A 441
HIS A 442
HIS A 443
HIS A 343
 None
MN  A 701 (-3.9A)
None
MN  A 702 (-3.6A)
 0.89A 5nelA-5xt3A:
undetectable
5nelD-5xt3A:
undetectable		 5nelA-5xt3A:
undetectable
5nelD-5xt3A:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5zb8 PFUENDOQ

(Pyrococcus
furiosus) 		no annotation 4 ASP A 193
HIS A  10
HIS A 195
HIS A 139
 ZN  A 502 (-2.5A)
ZN  A 502 (-3.3A)
None
ZN  A 501 (-3.3A)
 0.74A 5nelA-5zb8A:
undetectable
5nelD-5zb8A:
undetectable		 5nelA-5zb8A:
undetectable
5nelD-5zb8A:
undetectable