SIMILAR PATTERNS OF AMINO ACIDS FOR 5NEK_B_AZMB302_1

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.
1e5d RUBREDOXIN:OXYGEN
OXIDOREDUCTASE

(Desulfovibrio
gigas) 		PF00258
(Flavodoxin_1)
PF00753
(Lactamase_B) 		4 ASP A 165
HIS A 146
HIS A  79
HIS A 226
 FEO  A 404 ( 2.3A)
FEO  A 404 (-3.3A)
FEO  A 404 (-3.3A)
FEO  A 404 ( 3.2A)
 0.97A 5nekB-1e5dA:
undetectable		 5nekB-1e5dA:
12.50
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.
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)
 0.72A 5nekB-1eywA:
undetectable		 5nekB-1eywA:
12.62
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.
1hkh GAMMA LACTAMASE

(Microbacterium) 		PF00561
(Abhydrolase_1) 		4 ASP A 230
HIS A 259
ARG A 241
HIS A 226
 None
 0.90A 5nekB-1hkhA:
undetectable		 5nekB-1hkhA:
14.02
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.
1ir6 EXONUCLEASE RECJ

(Thermus
thermophilus) 		PF01368
(DHH)
PF02272
(DHHA1) 		4 ASP A 136
HIS A 160
HIS A 161
ARG A 277
 MN  A1434 (-2.4A)
MN  A1434 (-3.4A)
MN  A1434 (-4.3A)
None
 0.84A 5nekB-1ir6A:
undetectable		 5nekB-1ir6A:
12.00
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.
1j6o TATD-RELATED
DEOXYRIBONUCLEASE

(Thermotoga
maritima) 		PF01026
(TatD_DNase) 		4 ASP A 201
HIS A   4
HIS A   6
ARG A  97
 None
 0.84A 5nekB-1j6oA:
4.7		 5nekB-1j6oA:
17.96
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)
 1.00A 5nekB-1m68A:
3.4		 5nekB-1m68A:
15.51
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.
1ny1 PROBABLE
POLYSACCHARIDE
DEACETYLASE PDAA

(Bacillus
subtilis) 		PF01522
(Polysacc_deac_1) 		5 ASP A  73
HIS A 124
HIS A 128
PRO A 165
TRP A 194
 None
 0.81A 5nekB-1ny1A:
21.1		 5nekB-1ny1A:
18.97
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.
1ny1 PROBABLE
POLYSACCHARIDE
DEACETYLASE PDAA

(Bacillus
subtilis) 		PF01522
(Polysacc_deac_1) 		5 ASP A  73
HIS A 124
HIS A 128
TRP A 194
HIS A 222
 None
 0.72A 5nekB-1ny1A:
21.1		 5nekB-1ny1A:
18.97
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.
1olp ALPHA-TOXIN

(Clostridium
sardiniense) 		PF00882
(Zn_dep_PLPC)
PF01477
(PLAT) 		4 ASP A 130
HIS A 126
PRO A  55
HIS A 136
 ZN  A1375 ( 2.5A)
ZN  A1375 (-3.3A)
None
ZN  A1374 (-3.4A)
 0.96A 5nekB-1olpA:
undetectable		 5nekB-1olpA:
13.11
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.
1r3n BETA-ALANINE
SYNTHASE

(Lachancea
kluyveri) 		PF01546
(Peptidase_M20)
PF07687
(M20_dimer) 		4 ASP A 125
HIS A 226
HIS A 114
HIS A 421
 ZN  A 501 ( 2.3A)
ZN  A 500 (-3.2A)
ZN  A 500 (-3.2A)
ZN  A 501 (-3.2A)
 0.97A 5nekB-1r3nA:
undetectable		 5nekB-1r3nA:
13.55
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.
1ycg NITRIC OXIDE
REDUCTASE

(Moorella
thermoacetica) 		PF00258
(Flavodoxin_1)
PF00753
(Lactamase_B) 		4 ASP A 167
HIS A 148
HIS A  81
HIS A 228
 FEO  A 501 ( 2.4A)
FEO  A 501 (-2.8A)
FEO  A 501 (-3.3A)
FEO  A 501 ( 3.1A)
 1.01A 5nekB-1ycgA:
undetectable		 5nekB-1ycgA:
12.60
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.
2c1i PEPTIDOGLYCAN GLCNAC
DEACETYLASE

(Streptococcus
pneumoniae) 		PF01522
(Polysacc_deac_1) 		6 ASP A 276
HIS A 326
HIS A 330
PRO A 366
TRP A 392
HIS A 417
 ZN  A1465 ( 2.3A)
ZN  A1465 ( 3.2A)
ZN  A1465 ( 3.2A)
SO4  A1467 (-4.9A)
MES  A1464 (-3.3A)
SO4  A1467 (-3.9A)
 0.62A 5nekB-2c1iA:
25.7		 5nekB-2c1iA:
18.22
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.
2c79 GLYCOSIDE HYDROLASE,
FAMILY
11:CLOSTRIDIUM
CELLULOSOME ENZYME,
DOCKERIN TYPE
I:POLYSACCHARIDE

(Ruminiclostridium
thermocellum) 		PF01522
(Polysacc_deac_1) 		5 ASP A 487
ASP A 488
HIS A 539
PRO A 579
HIS A 630
 CO  A1685 ( 4.8A)
CO  A1685 (-2.8A)
CO  A1685 (-3.4A)
None
None
 0.55A 5nekB-2c79A:
23.7		 5nekB-2c79A:
18.27
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.
2cc0 ACETYL-XYLAN
ESTERASE

(Streptomyces
lividans) 		PF01522
(Polysacc_deac_1) 		7 ASP A  12
ASP A  13
HIS A  62
HIS A  66
PRO A 102
TRP A 131
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 (-4.7A)
None
ACT  A 201 (-4.4A)
 0.56A 5nekB-2cc0A:
23.7		 5nekB-2cc0A:
19.46
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.
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
 0.77A 5nekB-2e67A:
9.7		 5nekB-2e67A:
15.15
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.
2gwn DIHYDROOROTASE

(Porphyromonas
gingivalis) 		PF01979
(Amidohydro_1) 		5 ASP A 313
HIS A 239
HIS A 181
PRO A 287
HIS A  65
 ZN  A 602 (-2.5A)
ZN  A 601 (-3.5A)
ZN  A 601 ( 3.2A)
None
ZN  A 602 ( 3.4A)
 1.44A 5nekB-2gwnA:
2.9		 5nekB-2gwnA:
10.60
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.
2i5i UPF0249 PROTEIN
EF_3048

(Enterococcus
faecalis) 		PF04794
(YdjC) 		4 ASP A  11
ASP A  12
HIS A  63
HIS A 213
 None
 0.49A 5nekB-2i5iA:
11.5		 5nekB-2i5iA:
17.67
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 129
HIS A 213
 None
 0.90A 5nekB-2i5iA:
11.5		 5nekB-2i5iA:
17.67
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.
2iw0 CHITIN DEACETYLASE

(Colletotrichum
lindemuthianum) 		PF01522
(Polysacc_deac_1) 		6 ASP A  49
ASP A  50
HIS A 104
HIS A 108
PRO A 144
HIS A 206
 ACT  A1256 (-3.5A)
ZN  A1255 ( 2.5A)
ZN  A1255 ( 3.3A)
ZN  A1255 ( 3.2A)
ACT  A1256 (-4.5A)
ACT  A1256 (-4.3A)
 0.32A 5nekB-2iw0A:
24.2		 5nekB-2iw0A:
17.31
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.
2j13 POLYSACCHARIDE
DEACETYLASE

(Bacillus
anthracis) 		PF01522
(Polysacc_deac_1) 		4 ASP A  52
HIS A 103
HIS A 107
PRO A 144
 CAC  A1242 ( 3.3A)
ZN  A1236 (-3.2A)
ZN  A1236 (-3.2A)
None
 0.35A 5nekB-2j13A:
18.6		 5nekB-2j13A:
17.82
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.
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
 0.74A 5nekB-2nlyA:
14.4		 5nekB-2nlyA:
15.02
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.
2o08 BH1327 PROTEIN

(Bacillus
halodurans) 		PF01966
(HD) 		4 ASP A  51
HIS A 109
HIS A  83
HIS A  21
 FE  A 401 (-2.6A)
FE  A 401 (-3.4A)
FE  A 401 ( 3.4A)
FE  A 400 ( 3.3A)
 1.01A 5nekB-2o08A:
undetectable		 5nekB-2o08A:
16.49
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)
 0.99A 5nekB-2ogiA:
undetectable		 5nekB-2ogiA:
17.19
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.
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)
 0.97A 5nekB-2q9uA:
undetectable		 5nekB-2q9uA:
12.59
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.
2w3z PUTATIVE DEACETYLASE

(Streptococcus
mutans) 		PF01522
(Polysacc_deac_1) 		6 ASP A 114
ASP A 115
HIS A 166
HIS A 170
PRO A 213
HIS A 281
 PO4  A1313 (-3.4A)
ZN  A1312 (-2.6A)
ZN  A1312 ( 3.3A)
ZN  A1312 ( 3.3A)
PO4  A1313 (-4.6A)
PO4  A1313 (-3.9A)
 0.31A 5nekB-2w3zA:
22.0		 5nekB-2w3zA:
13.09
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.
2w3z PUTATIVE DEACETYLASE

(Streptococcus
mutans) 		PF01522
(Polysacc_deac_1) 		4 ASP A 114
HIS A 166
HIS A 170
ARG A 252
 PO4  A1313 (-3.4A)
ZN  A1312 ( 3.3A)
ZN  A1312 ( 3.3A)
None
 0.96A 5nekB-2w3zA:
22.0		 5nekB-2w3zA:
13.09
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.
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)
 0.93A 5nekB-2wjfA:
5.4		 5nekB-2wjfA:
17.47
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.
2wym L-ASCORBATE-6-PHOSPH
ATE LACTONASE ULAG

(Escherichia
coli) 		PF13483
(Lactamase_B_3) 		4 ASP A 226
HIS A 117
TRP A 285
HIS A 281
 MN  A1341 (-3.6A)
None
None
MN  A1341 (-3.6A)
 0.90A 5nekB-2wymA:
undetectable		 5nekB-2wymA:
12.73
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) 		6 ASP A  47
ASP A  48
HIS A  97
HIS A 101
PRO A 137
HIS A 196
 PO4  A1238 (-3.9A)
CO  A1239 ( 2.4A)
CO  A1239 ( 3.3A)
CO  A1239 ( 3.2A)
None
PO4  A1238 (-4.1A)
 0.34A 5nekB-2y8uA:
25.2		 5nekB-2y8uA:
17.07
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.
2yb4 AMIDOHYDROLASE

(Chromobacterium
violaceum) 		PF02811
(PHP) 		4 ASP A 248
HIS A   9
HIS A 250
HIS A 191
 None
 1.00A 5nekB-2yb4A:
3.7		 5nekB-2yb4A:
16.27
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.
2z2b DIHYDROOROTASE

(Escherichia
coli) 		PF01979
(Amidohydro_1) 		5 ASP A 240
HIS A 167
HIS A 129
PRO A 213
HIS A  18
 ZN  A 338 (-2.7A)
ZN  A1337 (-3.2A)
ZN  A1337 (-3.1A)
None
ZN  A 338 (-3.2A)
 1.41A 5nekB-2z2bA:
3.1		 5nekB-2z2bA:
12.39
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)
 0.95A 5nekB-3auzA:
2.1		 5nekB-3auzA:
12.61
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.
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
 0.90A 5nekB-3b2rA:
undetectable		 5nekB-3b2rA:
15.00
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.
3bv6 METAL-DEPENDENT
HYDROLASE

(Vibrio cholerae) 		PF13483
(Lactamase_B_3) 		4 ASP A 227
HIS A 117
TRP A 286
HIS A 282
 FE  A 401 ( 2.5A)
FE  A 401 (-3.1A)
None
FE  A 402 (-3.4A)
 0.98A 5nekB-3bv6A:
undetectable		 5nekB-3bv6A:
11.68
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)
 0.94A 5nekB-3ccgA:
undetectable		 5nekB-3ccgA:
17.37
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.
3e38 TWO-DOMAIN PROTEIN
CONTAINING PREDICTED
PHP-LIKE
METAL-DEPENDENT
PHOSPHOESTERASE

(Bacteroides
vulgatus) 		PF16392
(DUF5001) 		4 ASP A 214
HIS A  46
HIS A 216
HIS A 157
 ZN  A   2 ( 2.6A)
ZN  A   2 ( 3.2A)
ZN  A   3 ( 3.2A)
ZN  A   1 ( 3.4A)
 0.99A 5nekB-3e38A:
2.4		 5nekB-3e38A:
11.94
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.
3g1p PROTEIN PHNP

(Escherichia
coli) 		PF12706
(Lactamase_B_2) 		4 ASP A 164
ASP A 187
HIS A 222
ARG A 198
 MN  A 401 (-2.1A)
None
MN  A 401 (-3.7A)
None
 0.92A 5nekB-3g1pA:
undetectable		 5nekB-3g1pA:
16.79
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.
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)
 0.96A 5nekB-3hc1A:
undetectable		 5nekB-3hc1A:
17.44
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.
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)
 0.72A 5nekB-3hftA:
10.9		 5nekB-3hftA:
13.92
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.
3ibj CGMP-DEPENDENT
3',5'-CYCLIC
PHOSPHODIESTERASE

(Homo sapiens) 		PF00233
(PDEase_I)
PF01590
(GAF)
PF13185
(GAF_2) 		4 ASP A 697
HIS A 656
ARG A 728
HIS A 730
 ZN  A   1 ( 2.9A)
None
None
None
 0.99A 5nekB-3ibjA:
undetectable		 5nekB-3ibjA:
8.87
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.
3jze DIHYDROOROTASE

(Salmonella
enterica) 		PF01979
(Amidohydro_1) 		5 ASP A 251
HIS A 178
HIS A 140
PRO A 224
HIS A  19
 ZN  A 401 (-2.7A)
ZN  A 402 (-3.3A)
ZN  A 402 (-3.2A)
None
ZN  A 401 ( 3.3A)
 1.35A 5nekB-3jzeA:
3.5		 5nekB-3jzeA:
11.82
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.
3kgl CRUCIFERIN

(Brassica napus) 		PF00190
(Cupin_1) 		4 ASP A  32
HIS A  33
HIS A  34
HIS A  19
 None
 0.94A 5nekB-3kglA:
undetectable		 5nekB-3kglA:
9.44
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.
3n5f N-CARBAMOYL-L-AMINO
ACID HYDROLASE

(Geobacillus
stearothermophilus) 		PF01546
(Peptidase_M20)
PF07687
(M20_dimer) 		4 ASP A  90
HIS A 189
HIS A  79
HIS A 380
 CO  A 410 (-2.8A)
CO  A 410 (-3.5A)
CO  A 410 (-3.2A)
None
 1.01A 5nekB-3n5fA:
undetectable		 5nekB-3n5fA:
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.
3pnu DIHYDROOROTASE

(Campylobacter
jejuni) 		PF04909
(Amidohydro_2) 		4 ASP A 237
HIS A  12
ARG A 141
HIS A 165
 ZN  A 337 (-2.9A)
ZN  A 337 (-3.4A)
None
ZN  A 336 (-3.2A)
 0.88A 5nekB-3pnuA:
undetectable		 5nekB-3pnuA:
13.25
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.
3pnu DIHYDROOROTASE

(Campylobacter
jejuni) 		PF04909
(Amidohydro_2) 		5 ASP A 237
HIS A 165
HIS A 131
PRO A 210
HIS A  12
 ZN  A 337 (-2.9A)
ZN  A 336 (-3.2A)
ZN  A 336 (-3.1A)
None
ZN  A 337 (-3.4A)
 1.40A 5nekB-3pnuA:
undetectable		 5nekB-3pnuA:
13.25
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.
3py6 BETA-LACTAMASE-LIKE

(Brucella
abortus) 		PF12706
(Lactamase_B_2) 		4 HIS A 170
HIS A  86
ARG A  42
HIS A 241
 MN  A 301 ( 3.4A)
MN  A 301 (-3.4A)
None
MN  A 300 ( 3.4A)
 0.74A 5nekB-3py6A:
undetectable		 5nekB-3py6A:
13.09
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.
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)
 0.91A 5nekB-3qy7A:
4.7		 5nekB-3qy7A:
17.31
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.
3rpc POSSIBLE
METAL-DEPENDENT
HYDROLASE

(Veillonella
parvula) 		PF12706
(Lactamase_B_2) 		4 ASP A 165
HIS A  74
HIS A 223
HIS A 129
 ZN  A 302 ( 2.5A)
ZN  A 302 (-3.4A)
ZN  A 302 (-3.5A)
ZN  A 301 (-3.3A)
 0.99A 5nekB-3rpcA:
undetectable		 5nekB-3rpcA:
17.79
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.
3rxz POLYSACCHARIDE
DEACETYLASE

(Mycolicibacterium
smegmatis) 		PF01522
(Polysacc_deac_1) 		6 ASP A  29
ASP A  31
HIS A 104
HIS A 108
PRO A 144
HIS A 239
 ZN  A 299 ( 4.4A)
ZN  A 299 (-2.1A)
ZN  A 299 (-3.4A)
ZN  A 299 (-3.4A)
None
None
 0.63A 5nekB-3rxzA:
16.8		 5nekB-3rxzA:
17.18
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.
3sng NUCLEASE

(Solanum
lycopersicum) 		PF02265
(S1-P1_nuclease) 		4 ASP A 151
HIS A  85
HIS A 147
ARG A 186
 ZN  A 402 ( 2.4A)
ZN  A 402 ( 3.1A)
ZN  A 402 (-3.2A)
None
 0.81A 5nekB-3sngA:
undetectable		 5nekB-3sngA:
12.64
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.
3sng NUCLEASE

(Solanum
lycopersicum) 		PF02265
(S1-P1_nuclease) 		4 ASP A 151
HIS A  85
HIS A 147
HIS A 157
 ZN  A 402 ( 2.4A)
ZN  A 402 ( 3.1A)
ZN  A 402 (-3.2A)
SO4  A 601 ( 3.2A)
 0.99A 5nekB-3sngA:
undetectable		 5nekB-3sngA:
12.64
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.
3sng NUCLEASE

(Solanum
lycopersicum) 		PF02265
(S1-P1_nuclease) 		4 ASP A 151
HIS A 147
PRO A  69
ARG A 186
 ZN  A 402 ( 2.4A)
ZN  A 402 (-3.2A)
None
None
 0.82A 5nekB-3sngA:
undetectable		 5nekB-3sngA:
12.64
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) 		5 ASP A 184
HIS A 150
HIS A 183
TRP A 209
HIS A 187
 FE  A 310 (-2.5A)
FE  A 310 ( 3.3A)
FE  A 310 (-3.4A)
PO4  A 311 (-4.3A)
PO4  A 311 (-3.9A)
 1.43A 5nekB-3tmcA:
undetectable		 5nekB-3tmcA:
12.84
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)
 0.94A 5nekB-3tmcA:
undetectable		 5nekB-3tmcA:
12.84
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) 		6 ASP A 114
ASP A 115
HIS A 184
HIS A 189
PRO A 251
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 (-4.6A)
ACT  A 402 (-3.9A)
 0.50A 5nekB-3vusA:
9.7		 5nekB-3vusA:
15.00
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.
3whe HEMAGGLUTININ

(Influenza A
virus) 		PF00509
(Hemagglutinin) 		4 ASP A  73
ASP A  68
HIS A  75
ARG A 229
 None
 0.98A 5nekB-3wheA:
undetectable		 5nekB-3wheA:
11.19
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.
3wx7 CHITIN
OLIGOSACCHARIDE
DEACETYLASE

(Vibrio
parahaemolyticus) 		PF01522
(Polysacc_deac_1) 		6 ASP A  35
ASP A  36
HIS A  93
HIS A  97
PRO A 164
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 (-4.3A)
ACT  A 903 (-4.4A)
 0.26A 5nekB-3wx7A:
16.4		 5nekB-3wx7A:
12.95
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.
3zq4 RIBONUCLEASE J 1

(Bacillus
subtilis) 		PF00753
(Lactamase_B)
PF07521
(RMMBL) 		4 ASP A 164
HIS A  74
HIS A  79
HIS A 368
 ZN  A1556 ( 2.7A)
ZN  A1557 (-3.0A)
ZN  A1556 (-3.2A)
None
 0.96A 5nekB-3zq4A:
undetectable		 5nekB-3zq4A:
8.86
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.
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)
 0.85A 5nekB-4cobA:
undetectable		 5nekB-4cobA:
17.97
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)
 0.89A 5nekB-4cogA:
undetectable		 5nekB-4cogA:
14.95
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.
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)
 0.84A 5nekB-4cz1A:
undetectable		 5nekB-4cz1A:
18.75
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.
4dwe UNCHARACTERIZED
PROTEIN

(Bacteroides
ovatus) 		PF15421
(Polysacc_deac_3) 		5 ASP A 101
ASP A 102
HIS A 213
PRO A 253
HIS A 337
 GOL  A 500 (-3.4A)
GOL  A 500 ( 4.4A)
GOL  A 500 (-4.2A)
None
GOL  A 500 (-4.0A)
 0.54A 5nekB-4dweA:
9.6		 5nekB-4dweA:
10.15
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 127
HIS A 105
ARG A  44
HIS A 130
 None
 0.98A 5nekB-4dweA:
9.6		 5nekB-4dweA:
10.15
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) 		6 ASP A 114
ASP A 115
HIS A 184
HIS A 189
PRO A 251
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 (-4.5A)
ACY  A 702 (-3.8A)
 0.56A 5nekB-4f9dA:
4.0		 5nekB-4f9dA:
8.69
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.
4hci CUPREDOXIN 1

(Bacillus
anthracis) 		PF13473
(Cupredoxin_1) 		4 ASP A  51
ASP A  52
HIS A  79
HIS A 117
 None
 1.00A 5nekB-4hciA:
undetectable		 5nekB-4hciA:
25.93
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.
4hec -

(-) 		PF16473
(DUF5051) 		4 ASP A 146
ASP A 149
TRP A  91
ARG A 122
 None
 0.98A 5nekB-4hecA:
undetectable		 5nekB-4hecA:
17.01
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.
4l1g PEPTIDOGLYCAN
N-ACETYLGLUCOSAMINE
DEACETYLASE

(Bacillus cereus) 		PF01522
(Polysacc_deac_1) 		6 ASP A  80
ASP A  81
HIS A 131
HIS A 135
TRP A 200
HIS A 225
 ACT  A 302 (-3.8A)
ACT  A 302 ( 4.0A)
PXU  A 171 ( 3.8A)
PXU  A 171 (-3.6A)
None
ACT  A 302 (-4.0A)
 0.54A 5nekB-4l1gA:
24.6		 5nekB-4l1gA:
20.19
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.
4lfy DIHYDROOROTASE

(Burkholderia
cenocepacia) 		PF01979
(Amidohydro_1) 		5 ASP A 268
HIS A 192
HIS A 154
PRO A 241
HIS A  33
 ZN  A 401 (-2.7A)
ZN  A 402 (-3.2A)
ZN  A 402 (-3.2A)
None
ZN  A 401 (-3.3A)
 1.42A 5nekB-4lfyA:
3.5		 5nekB-4lfyA:
13.87
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.
4ly4 PEPTIDOGLYCAN
DEACETYLASE

(Helicobacter
pylori) 		PF01522
(Polysacc_deac_1) 		6 ASP A  12
ASP A  14
HIS A  86
HIS A  90
PRO A 126
HIS A 247
 ZN  A 301 (-4.6A)
ZN  A 301 (-2.1A)
ZN  A 301 (-3.4A)
ZN  A 301 (-3.4A)
None
None
 0.65A 5nekB-4ly4A:
15.9		 5nekB-4ly4A:
15.10
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.
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)
 0.70A 5nekB-4m8dA:
undetectable		 5nekB-4m8dA:
16.15
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.
4nov XYLOSIDASE/ARABINOFU
RANOSIDASE XSA43E

(Butyrivibrio
proteoclasticus) 		PF04616
(Glyco_hydro_43) 		4 ASP A  24
HIS A 273
TRP A  86
ARG A  84
 TRS  A 402 (-2.9A)
None
TRS  A 402 (-3.6A)
None
 0.74A 5nekB-4novA:
undetectable		 5nekB-4novA:
13.65
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.
4nz5 DEACETYLASE DA1

(Vibrio cholerae) 		PF01522
(Polysacc_deac_1) 		6 ASP A  39
ASP A  40
HIS A  97
HIS A 101
PRO A 168
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)
ACT  A 503 (-4.5A)
 0.28A 5nekB-4nz5A:
16.4		 5nekB-4nz5A:
10.63
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.
4q2c CRISPR-ASSOCIATED
HELICASE CAS3

(Thermobaculum
terrenum) 		PF00271
(Helicase_C) 		4 ASP A  99
HIS A 171
HIS A 138
HIS A  52
 NI  A1001 (-2.7A)
NI  A1002 (-3.3A)
NI  A1002 (-3.3A)
NI  A1001 (-3.2A)
 0.99A 5nekB-4q2cA:
undetectable		 5nekB-4q2cA:
6.59
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.
4s1b LMO1466 PROTEIN

(Listeria
monocytogenes) 		PF01966
(HD) 		4 ASP A 544
HIS A 604
HIS A 580
HIS A 514
 FE  A 802 (-2.7A)
FE  A 801 (-3.5A)
FE  A 801 ( 3.5A)
FE  A 802 ( 3.4A)
 1.01A 5nekB-4s1bA:
undetectable		 5nekB-4s1bA:
16.20
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) 		6 ASP A  98
ASP A  99
HIS A 168
HIS A 173
PRO A 233
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 401 ( 4.9A)
ZN  A 402 ( 3.3A)
 0.60A 5nekB-4u10A:
3.6		 5nekB-4u10A:
14.84
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)
 0.46A 5nekB-4v33A:
3.8		 5nekB-4v33A:
13.37
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) 		6 ASP A 114
ASP A 115
HIS A 173
HIS A 178
PRO A 223
HIS A  44
 ZN  A 301 ( 4.8A)
ZN  A 301 (-2.7A)
ZN  A 301 (-3.3A)
ZN  A 301 (-3.3A)
None
None
 0.37A 5nekB-4wcjA:
10.0		 5nekB-4wcjA:
13.58
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)
 0.94A 5nekB-4wjbA:
undetectable		 5nekB-4wjbA:
10.44
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.
5aho 5' EXONUCLEASE
APOLLO

(Homo sapiens) 		PF07522
(DRMBL) 		5 ASP A 120
HIS A  31
HIS A  36
ARG A 259
HIS A 276
 ZN  A1320 (-2.5A)
ZN  A1321 (-3.3A)
ZN  A1320 ( 3.4A)
None
TLA  A1319 ( 3.9A)
 1.11A 5nekB-5ahoA:
undetectable		 5nekB-5ahoA:
19.02
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.
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
PRO A 251
 None
NI  A 401 (-2.5A)
NI  A 401 ( 3.3A)
NI  A 401 ( 3.3A)
SCN  A 404 ( 4.7A)
 0.48A 5nekB-5bu6A:
9.3		 5nekB-5bu6A:
12.27
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
 0.99A 5nekB-5dgoA:
undetectable		 5nekB-5dgoA:
8.12
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)
 0.97A 5nekB-5dnyA:
undetectable		 5nekB-5dnyA:
13.17
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.
5jmu PEPTIDOGLYCAN
N-ACETYLGLUCOSAMINE
DEACETYLASE

([Eubacterium]
rectale) 		PF01522
(Polysacc_deac_1) 		6 ASP A 297
ASP A 298
HIS A 346
HIS A 350
PRO A 387
HIS A 456
 ZN  A 502 ( 4.8A)
ZN  A 502 (-2.6A)
ZN  A 502 (-3.3A)
ZN  A 502 (-3.3A)
None
None
 0.50A 5nekB-5jmuA:
27.2		 5nekB-5jmuA:
19.08
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
 0.58A 5nekB-5jp6A:
20.8		 5nekB-5jp6A:
15.14
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.
5kan HEMAGGLUTININ HA1

(Influenza A
virus) 		PF00509
(Hemagglutinin) 		4 ASP A  73
ASP A  68
HIS A  75
ARG A 229
 None
 1.02A 5nekB-5kanA:
undetectable		 5nekB-5kanA:
11.71
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.
5lgc ARCE4A

(Arthrobacter
sp. AW19M34-1) 		PF01522
(Polysacc_deac_1) 		7 ASP A  32
ASP A  33
HIS A  82
HIS A  86
PRO A 122
TRP A 148
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 ( 4.6A)
CBS  A 301 (-3.7A)
CBS  A 301 (-4.3A)
 0.53A 5nekB-5lgcA:
24.9		 5nekB-5lgcA:
15.56
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) 		4 ASP A 166
HIS A  84
HIS A 227
HIS A 147
 FEO  A 501 ( 2.5A)
FEO  A 501 (-3.2A)
FEO  A 501 ( 3.3A)
FEO  A 501 ( 3.4A)
 0.94A 5nekB-5lmcA:
undetectable		 5nekB-5lmcA:
10.40
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.
5lmc ANAEROBIC NITRIC
OXIDE REDUCTASE
FLAVORUBREDOXIN

(Escherichia
coli) 		PF00258
(Flavodoxin_1)
PF00301
(Rubredoxin)
PF00753
(Lactamase_B) 		4 ASP A 166
HIS A 147
HIS A  79
HIS A 227
 FEO  A 501 ( 2.5A)
FEO  A 501 ( 3.4A)
FEO  A 501 (-3.3A)
FEO  A 501 ( 3.3A)
 1.00A 5nekB-5lmcA:
undetectable		 5nekB-5lmcA:
10.40
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5nc6 PEPTIDOGLYCAN
N-ACETYLGLUCOSAMINE
DEACETYLASE

(Bacillus cereus) 		no annotation 6 ASP A  76
ASP A  77
HIS A 126
HIS A 130
PRO A 166
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 (-4.6A)
ACT  A 301 (-4.2A)
 0.36A 5nekB-5nc6A:
38.0		 5nekB-5nc6A:
100.00
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)
 0.76A 5nekB-5nmpA:
undetectable		 5nekB-5nmpA:
24.42
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.
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)
 0.77A 5nekB-5nnbA:
undetectable		 5nekB-5nnbA:
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.
5nny WIPB

(Legionella
pneumophila) 		no annotation 4 ASP A 118
ASP A 122
HIS A 151
HIS A  34
 None
 0.90A 5nekB-5nnyA:
undetectable		 5nekB-5nnyA:
14.38
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5o6y PEPTIDOGLYCAN
N-ACETYLGLUCOSAMINE
DEACETYLASE

(Bacillus cereus) 		no annotation 6 ASP B  80
ASP B  81
HIS B 131
HIS B 135
TRP B 200
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 ( 4.6A)
5YA  B 302 (-4.3A)
 0.58A 5nekB-5o6yB:
24.7		 5nekB-5o6yB:
36.08
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.
5vgm DIHYDROOROTASE

(Vibrio cholerae) 		PF01979
(Amidohydro_1) 		5 ASP A 246
HIS A 173
HIS A 135
PRO A 219
HIS A  15
 ZN  A 402 (-2.7A)
ZN  A 401 (-3.3A)
ZN  A 401 (-3.2A)
None
ZN  A 402 (-3.3A)
 1.40A 5nekB-5vgmA:
3.0		 5nekB-5vgmA:
15.12
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   8
HIS A  10
HIS A 139
 ZN  A 502 (-2.5A)
ZN  A 502 (-3.3A)
ZN  A 502 (-3.3A)
ZN  A 501 (-3.3A)
 1.01A 5nekB-5zb8A:
2.2		 5nekB-5zb8A:
22.83
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.
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)
 0.89A 5nekB-5zb8A:
2.2		 5nekB-5zb8A:
22.83
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.
6brm PUTATIVE
METAL-DEPENDENT
ISOTHIOCYANATE
HYDROLASE SAXA

(Pectobacterium
carotovorum) 		no annotation 4 ASP A 164
HIS A  67
ARG A   7
HIS A 221
 ZN  A 302 ( 2.5A)
ZN  A 301 (-3.4A)
None
ZN  A 302 (-3.4A)
 0.98A 5nekB-6brmA:
undetectable		 5nekB-6brmA:
21.59
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.
6brm PUTATIVE
METAL-DEPENDENT
ISOTHIOCYANATE
HYDROLASE SAXA

(Pectobacterium
carotovorum) 		no annotation 4 HIS A 128
HIS A  67
ARG A   7
HIS A 221
 ZN  A 301 (-3.3A)
ZN  A 301 (-3.4A)
None
ZN  A 302 (-3.4A)
 0.79A 5nekB-6brmA:
undetectable		 5nekB-6brmA:
21.59
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.
6cty DIHYDROOROTASE

(Yersinia pestis) 		no annotation 5 ASP A 251
HIS A 178
HIS A 140
PRO A 224
HIS A  19
 ZN  A 402 ( 2.8A)
ZN  A 401 ( 3.4A)
ZN  A 401 ( 3.2A)
None
ZN  A 402 ( 3.3A)
 1.37A 5nekB-6ctyA:
3.8		 5nekB-6ctyA:
16.09