SIMILAR PATTERNS OF AMINO ACIDS FOR 5NEK_D_AZMD302_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)
 0.93A 5nekD-1e5dA:
undetectable		 5nekD-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)
 0.77A 5nekD-1eywA:
undetectable		 5nekD-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
 0.84A 5nekD-1hkhA:
undetectable		 5nekD-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.
1j6o TATD-RELATED
DEOXYRIBONUCLEASE

(Thermotoga
maritima) 		PF01026
(TatD_DNase) 		4 ASP A 201
HIS A   4
HIS A   6
ARG A  97
 None
 0.86A 5nekD-1j6oA:
4.0		 5nekD-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.
1ny1 PROBABLE
POLYSACCHARIDE
DEACETYLASE PDAA

(Bacillus
subtilis) 		PF01522
(Polysacc_deac_1) 		6 ASP A  73
HIS A 124
HIS A 128
TRP A 187
TRP A 194
HIS A 222
 None
 0.74A 5nekD-1ny1A:
21.0		 5nekD-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.
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)
 0.84A 5nekD-1r3nA:
undetectable		 5nekD-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.
1zkp HYPOTHETICAL PROTEIN
BA1088

(Bacillus
anthracis) 		PF12706
(Lactamase_B_2) 		4 ASP A 155
HIS A 134
HIS A  59
HIS A 211
 ZN  A 246 ( 2.4A)
ZN  A 245 (-3.3A)
ZN  A 245 (-3.3A)
ZN  A 246 (-3.2A)
 0.87A 5nekD-1zkpA:
undetectable		 5nekD-1zkpA:
16.47
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.
2a7m N-ACYL HOMOSERINE
LACTONE HYDROLASE

(Bacillus
thuringiensis) 		PF00753
(Lactamase_B) 		4 ASP A 191
HIS A 169
HIS A 104
HIS A 235
 ZN  A 251 ( 2.4A)
ZN  A 252 (-3.3A)
ZN  A 252 (-3.3A)
ZN  A 251 (-3.3A)
 0.90A 5nekD-2a7mA:
undetectable		 5nekD-2a7mA:
16.81
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.
2ahd PHOSPHODIESTERASE
MJ0936

(Methanocaldococcus
jannaschii) 		PF12850
(Metallophos_2) 		5 ASP A  36
ASP A   8
HIS A  10
HIS A 122
HIS A  97
 None
 1.23A 5nekD-2ahdA:
undetectable		 5nekD-2ahdA:
17.68
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.
2c1i PEPTIDOGLYCAN GLCNAC
DEACETYLASE

(Streptococcus
pneumoniae) 		PF01522
(Polysacc_deac_1) 		6 ASP A 276
HIS A 326
HIS A 330
TRP A 385
TRP A 392
HIS A 417
 ZN  A1465 ( 2.3A)
ZN  A1465 ( 3.2A)
ZN  A1465 ( 3.2A)
None
MES  A1464 (-3.3A)
SO4  A1467 (-3.9A)
 0.77A 5nekD-2c1iA:
25.6		 5nekD-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.
2cbn RIBONUCLEASE Z

(Escherichia
coli) 		PF12706
(Lactamase_B_2) 		4 ASP A 212
HIS A 270
HIS A 248
HIS A  64
 ZN  A 402 ( 2.3A)
ZN  A 402 (-3.3A)
None
ZN  A 401 (-3.4A)
 0.90A 5nekD-2cbnA:
undetectable		 5nekD-2cbnA:
13.29
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.
2cc0 ACETYL-XYLAN
ESTERASE

(Streptomyces
lividans) 		PF01522
(Polysacc_deac_1) 		7 ASP A  12
ASP A  13
HIS A  62
HIS A  66
TRP A 124
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)
None
None
ACT  A 201 (-4.4A)
 0.72A 5nekD-2cc0A:
23.7		 5nekD-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
 0.79A 5nekD-2e67A:
9.7		 5nekD-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.
2e7y TRNASE Z

(Thermotoga
maritima) 		PF12706
(Lactamase_B_2) 		4 ASP A 190
HIS A 134
HIS A  48
HIS A 244
 ZN  A1301 ( 2.3A)
ZN  A1302 (-3.7A)
ZN  A1302 (-3.5A)
ZN  A1301 (-3.1A)
 0.93A 5nekD-2e7yA:
undetectable		 5nekD-2e7yA:
16.48
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.
2fk6 RIBONUCLEASE Z

(Bacillus
subtilis) 		PF12706
(Lactamase_B_2) 		4 ASP A 211
HIS A 269
HIS A 247
HIS A  63
 ZN  A 401 (-2.6A)
ZN  A 401 (-3.6A)
None
None
 0.92A 5nekD-2fk6A:
undetectable		 5nekD-2fk6A:
13.59
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.
2i5i UPF0249 PROTEIN
EF_3048

(Enterococcus
faecalis) 		PF04794
(YdjC) 		4 ASP A  11
ASP A  12
HIS A  63
HIS A 213
 None
 0.58A 5nekD-2i5iA:
11.2		 5nekD-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.
2i7t CLEAVAGE AND
POLYADENYLATION
SPECIFICITY FACTOR
73 KDA SUBUNIT

(Homo sapiens) 		PF00753
(Lactamase_B)
PF07521
(RMMBL)
PF10996
(Beta-Casp) 		4 ASP A 179
HIS A  76
HIS A 418
HIS A 158
 ZN  A 481 (-2.5A)
ZN  A 481 (-3.4A)
ZN  A 481 ( 3.4A)
ZN  A 482 ( 3.3A)
 0.88A 5nekD-2i7tA:
undetectable		 5nekD-2i7tA:
9.98
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) 		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)
 0.39A 5nekD-2iw0A:
24.3		 5nekD-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
TRP A 166
 CAC  A1242 ( 3.3A)
ZN  A1236 (-3.2A)
ZN  A1236 (-3.2A)
ACT  A1241 (-4.4A)
 0.31A 5nekD-2j13A:
18.5		 5nekD-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
 0.81A 5nekD-2nlyA:
14.8		 5nekD-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.
2p18 GLYOXALASE II

(Leishmania
infantum) 		PF00753
(Lactamase_B)
PF16123
(HAGH_C) 		4 ASP A 164
HIS A 139
HIS A  76
HIS A 210
 ZN  A 301 (-2.5A)
ZN  A 302 ( 3.2A)
ZN  A 302 (-3.4A)
ZN  A 301 ( 3.3A)
 0.91A 5nekD-2p18A:
undetectable		 5nekD-2p18A:
13.75
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.
2q42 PUTATIVE
HYDROXYACYLGLUTATHIO
NE HYDROLASE 2

(Arabidopsis
thaliana) 		PF00753
(Lactamase_B)
PF16123
(HAGH_C) 		4 ASP A 131
HIS A 112
HIS A  54
HIS A 169
 FE  A 701 ( 2.4A)
ZN  A 700 (-3.3A)
ZN  A 700 (-3.2A)
FE  A 701 (-3.3A)
 0.90A 5nekD-2q42A:
undetectable		 5nekD-2q42A:
16.37
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.
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 5nekD-2q9uA:
undetectable		 5nekD-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.
2qed HYDROXYACYLGLUTATHIO
NE HYDROLASE

(Salmonella
enterica) 		PF00753
(Lactamase_B)
PF16123
(HAGH_C) 		4 ASP A 127
HIS A 110
HIS A  53
HIS A 165
 FE  A 252 ( 2.3A)
FE  A 253 (-3.2A)
FE  A 253 (-3.3A)
FE  A 252 (-3.2A)
 0.86A 5nekD-2qedA:
undetectable		 5nekD-2qedA:
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.
2w3z PUTATIVE DEACETYLASE

(Streptococcus
mutans) 		PF01522
(Polysacc_deac_1) 		6 ASP A 114
ASP A 115
HIS A 166
HIS A 170
TRP A 239
HIS A 281
 PO4  A1313 (-3.4A)
ZN  A1312 (-2.6A)
ZN  A1312 ( 3.3A)
ZN  A1312 ( 3.3A)
None
PO4  A1313 (-3.9A)
 0.38A 5nekD-2w3zA:
22.1		 5nekD-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) 		5 ASP A 114
HIS A 166
HIS A 170
ARG A 252
HIS A 281
 PO4  A1313 (-3.4A)
ZN  A1312 ( 3.3A)
ZN  A1312 ( 3.3A)
None
PO4  A1313 (-3.9A)
 1.20A 5nekD-2w3zA:
22.1		 5nekD-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.
2xr1 CLEAVAGE AND
POLYADENYLATION
SPECIFICITY FACTOR
100 KD SUBUNIT

(Methanosarcina
mazei) 		PF07521
(RMMBL)
PF07650
(KH_2)
PF10996
(Beta-Casp)
PF16661
(Lactamase_B_6)
PF17214
(KH_7) 		4 ASP A 352
HIS A 247
HIS A 604
HIS A 329
 ZN  A1639 ( 2.3A)
ZN  A1639 (-3.3A)
ZN  A1639 (-3.3A)
ZN  A1638 (-3.5A)
 0.92A 5nekD-2xr1A:
undetectable		 5nekD-2xr1A:
10.02
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.
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)
 0.37A 5nekD-2y8uA:
25.1		 5nekD-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.
2z00 DIHYDROOROTASE

(Thermus
thermophilus) 		PF01979
(Amidohydro_1) 		4 ASP A 306
HIS A  57
ARG A 181
HIS A 233
 ZN  A1004 (-2.9A)
ZN  A1004 (-3.4A)
None
ZN  A1006 (-3.4A)
 0.91A 5nekD-2z00A:
undetectable		 5nekD-2z00A:
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.
2zo4 METALLO-BETA-LACTAMA
SE FAMILY PROTEIN

(Thermus
thermophilus) 		PF00753
(Lactamase_B) 		4 ASP A 190
HIS A 171
HIS A  70
HIS A 233
 ZN  A 319 ( 2.4A)
ZN  A 318 (-3.3A)
ZN  A 318 (-3.4A)
ZN  A 319 (-3.3A)
 0.87A 5nekD-2zo4A:
undetectable		 5nekD-2zo4A:
12.38
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.
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)
 0.85A 5nekD-2zwrA:
undetectable		 5nekD-2zwrA:
15.61
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
 0.85A 5nekD-3b2rA:
undetectable		 5nekD-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.
3g1p PROTEIN PHNP

(Escherichia
coli) 		PF12706
(Lactamase_B_2) 		4 ASP A 164
HIS A 143
HIS A  76
HIS A 222
 MN  A 401 (-2.1A)
MN  A 400 ( 3.4A)
MN  A 400 ( 3.4A)
MN  A 401 (-3.7A)
 0.92A 5nekD-3g1pA:
undetectable		 5nekD-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)
 0.93A 5nekD-3hc1A:
undetectable		 5nekD-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)
 0.71A 5nekD-3hftA:
10.6		 5nekD-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.
3ie1 RIBONUCLEASE
TTHA0252

(Thermus
thermophilus) 		PF00753
(Lactamase_B)
PF07521
(RMMBL)
PF10996
(Beta-Casp) 		4 ASP A 162
HIS A  64
HIS A 400
HIS A 141
 ZN  A 452 ( 2.6A)
ZN  A 452 (-3.5A)
ZN  A 452 (-3.3A)
ZN  A 453 (-3.3A)
 0.93A 5nekD-3ie1A:
undetectable		 5nekD-3ie1A:
8.92
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.
3ie1 RIBONUCLEASE
TTHA0252

(Thermus
thermophilus) 		PF00753
(Lactamase_B)
PF07521
(RMMBL)
PF10996
(Beta-Casp) 		4 ASP A 162
HIS A 141
HIS A  59
HIS A 400
 ZN  A 452 ( 2.6A)
ZN  A 453 (-3.3A)
ZN  A 453 (-3.6A)
ZN  A 452 (-3.3A)
 0.90A 5nekD-3ie1A:
undetectable		 5nekD-3ie1A:
8.92
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.
3kl7 PUTATIVE
METAL-DEPENDENT
HYDROLASE

(Parabacteroides
distasonis) 		PF13483
(Lactamase_B_3) 		4 ASP A 168
HIS A  84
HIS A 215
HIS A 146
 ZN  A 303 ( 2.5A)
ZN  A 303 (-3.4A)
ZN  A 303 (-3.3A)
ZN  A 302 (-3.3A)
 0.91A 5nekD-3kl7A:
undetectable		 5nekD-3kl7A:
20.00
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.
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
 0.88A 5nekD-3n5fA:
undetectable		 5nekD-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.
3py6 BETA-LACTAMASE-LIKE

(Brucella
abortus) 		PF12706
(Lactamase_B_2) 		5 ASP A 188
HIS A 170
HIS A  86
ARG A  42
HIS A 241
 MN  A 300 (-2.5A)
MN  A 301 ( 3.4A)
MN  A 301 (-3.4A)
None
MN  A 300 ( 3.4A)
 0.93A 5nekD-3py6A:
undetectable		 5nekD-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.
3py6 BETA-LACTAMASE-LIKE

(Brucella
abortus) 		PF12706
(Lactamase_B_2) 		4 ASP A 188
HIS A 241
HIS A 219
HIS A  86
 MN  A 300 (-2.5A)
MN  A 300 ( 3.4A)
5GP  A 303 (-4.1A)
MN  A 301 (-3.4A)
 0.92A 5nekD-3py6A:
undetectable		 5nekD-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.
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)
 1.19A 5nekD-3qfkA:
undetectable		 5nekD-3qfkA:
10.08
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.
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)
 0.88A 5nekD-3rpcA:
undetectable		 5nekD-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.
3rpc POSSIBLE
METAL-DEPENDENT
HYDROLASE

(Veillonella
parvula) 		PF12706
(Lactamase_B_2) 		4 ASP A 165
HIS A 129
HIS A  69
HIS A 223
 ZN  A 302 ( 2.5A)
ZN  A 301 (-3.3A)
ZN  A 301 (-3.4A)
ZN  A 302 (-3.5A)
 0.91A 5nekD-3rpcA:
undetectable		 5nekD-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) 		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
 0.55A 5nekD-3rxzA:
16.8		 5nekD-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
 0.89A 5nekD-3sngA:
undetectable		 5nekD-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.
3t3o METAL DEPENDENT
HYDROLASE

(Thermus
thermophilus) 		PF07521
(RMMBL)
PF12706
(Lactamase_B_2) 		4 ASP A 172
HIS A 150
HIS A  75
HIS A 398
 ZN  A 600 (-2.4A)
None
ZN  A 600 (-4.8A)
ZN  A 600 (-3.6A)
 0.92A 5nekD-3t3oA:
undetectable		 5nekD-3t3oA:
9.71
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.
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)
 1.49A 5nekD-3tmcA:
undetectable		 5nekD-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)
 0.92A 5nekD-3tmcA:
undetectable		 5nekD-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) 		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)
 0.53A 5nekD-3vusA:
9.6		 5nekD-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.
3w5n PUTATIVE
RHAMNOSIDASE

(Streptomyces
avermitilis) 		PF05592
(Bac_rhamnosid)
PF08531
(Bac_rhamnosid_N)
PF17389
(Bac_rhamnosid6H)
PF17390
(Bac_rhamnosid_C) 		4 ASP A 630
ASP A 643
ARG A 896
HIS A 916
 RAM  A1202 (-3.4A)
RAM  A1202 (-2.8A)
None
RAM  A1202 (-4.0A)
 0.67A 5nekD-3w5nA:
undetectable		 5nekD-3w5nA:
5.34
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.
3wx7 CHITIN
OLIGOSACCHARIDE
DEACETYLASE

(Vibrio
parahaemolyticus) 		PF01522
(Polysacc_deac_1) 		6 ASP A  35
ASP A  36
HIS A  93
HIS A  97
TRP A 225
HIS A 291
 ACT  A 903 (-3.5A)
ZN  A 902 ( 2.5A)
ZN  A 902 ( 3.4A)
ZN  A 902 ( 3.3A)
None
ACT  A 903 (-4.4A)
 0.32A 5nekD-3wx7A:
16.4		 5nekD-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  79
HIS A 390
HIS A 142
 ZN  A1556 ( 2.7A)
ZN  A1556 (-3.2A)
ZN  A1556 (-3.4A)
ZN  A1557 (-3.3A)
 0.92A 5nekD-3zq4A:
undetectable		 5nekD-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.
3zq4 RIBONUCLEASE J 1

(Bacillus
subtilis) 		PF00753
(Lactamase_B)
PF07521
(RMMBL) 		4 ASP A 164
HIS A 142
HIS A  74
HIS A 390
 ZN  A1556 ( 2.7A)
ZN  A1557 (-3.3A)
ZN  A1557 (-3.0A)
ZN  A1556 (-3.4A)
 0.91A 5nekD-3zq4A:
undetectable		 5nekD-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.
3zq4 RIBONUCLEASE J 1

(Bacillus
subtilis) 		PF00753
(Lactamase_B)
PF07521
(RMMBL) 		4 ASP A 164
HIS A 390
HIS A 368
HIS A  74
 ZN  A1556 ( 2.7A)
ZN  A1556 (-3.4A)
None
ZN  A1557 (-3.0A)
 0.90A 5nekD-3zq4A:
undetectable		 5nekD-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.
3zwf ZINC
PHOSPHODIESTERASE
ELAC PROTEIN 1

(Homo sapiens) 		PF00753
(Lactamase_B)
PF12706
(Lactamase_B_2) 		4 ASP A 253
HIS A 313
HIS A 291
HIS A  62
 ZN  A1363 (-2.5A)
ZN  A1363 ( 3.4A)
PO4  A1365 (-3.8A)
ZN  A1364 (-3.5A)
 0.93A 5nekD-3zwfA:
undetectable		 5nekD-3zwfA:
16.12
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.
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)
 0.74A 5nekD-4cobA:
undetectable		 5nekD-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)
 0.79A 5nekD-4cogA:
undetectable		 5nekD-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.
4cxo ENDONUCLEASE 2

(Arabidopsis
thaliana) 		PF02265
(S1-P1_nuclease) 		4 ASP A 124
HIS A 120
HIS A   6
HIS A 130
 ZN  A 453 (-2.6A)
ZN  A 451 ( 3.4A)
ZN  A 453 ( 3.2A)
ZN  A 452 (-3.3A)
 0.92A 5nekD-4cxoA:
undetectable		 5nekD-4cxoA:
15.30
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)
 0.81A 5nekD-4cz1A:
undetectable		 5nekD-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) 		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)
 0.54A 5nekD-4dweA:
9.7		 5nekD-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
 0.91A 5nekD-4dweA:
9.7		 5nekD-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) 		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)
 0.59A 5nekD-4f9dA:
9.6		 5nekD-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.
4l1g PEPTIDOGLYCAN
N-ACETYLGLUCOSAMINE
DEACETYLASE

(Bacillus cereus) 		PF01522
(Polysacc_deac_1) 		7 ASP A  80
ASP A  81
HIS A 131
HIS A 135
TRP A 193
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
None
ACT  A 302 (-4.0A)
 0.56A 5nekD-4l1gA:
24.4		 5nekD-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.
4le6 ORGANOPHOSPHORUS
HYDROLASE

(Pseudomonas
pseudoalcaligenes) 		PF00753
(Lactamase_B) 		4 ASP A 247
HIS A 226
HIS A 139
HIS A 294
 ZN  A 406 ( 2.3A)
ZN  A 405 (-3.1A)
ZN  A 405 (-3.3A)
ZN  A 406 (-3.2A)
 0.82A 5nekD-4le6A:
undetectable		 5nekD-4le6A:
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.
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
 0.67A 5nekD-4ly4A:
15.8		 5nekD-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.
4m1b POLYSACCHARIDE
DEACETYLASE

(Bacillus
anthracis) 		PF01522
(Polysacc_deac_1) 		4 ASP A  64
TRP A 178
TRP A 185
HIS A 210
 None
 0.41A 5nekD-4m1bA:
22.6		 5nekD-4m1bA:
20.90
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)
 0.66A 5nekD-4m8dA:
undetectable		 5nekD-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
 0.76A 5nekD-4novA:
undetectable		 5nekD-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
TRP A 229
HIS A 295
 ACT  A 503 (-3.4A)
CD  A 502 ( 2.6A)
CD  A 502 ( 3.6A)
NDG  A 504 ( 3.4A)
None
ACT  A 503 (-4.5A)
 0.36A 5nekD-4nz5A:
16.4		 5nekD-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.
4ojx 3',5'-CYCLIC-NUCLEOT
IDE
PHOSPHODIESTERASE 1

(Saccharomyces
cerevisiae) 		PF02112
(PDEase_II) 		4 ASP A 244
HIS A 326
HIS A 294
HIS A 128
 ZN  A 404 (-2.4A)
ZN  A 404 ( 3.3A)
G  A 402 (-3.6A)
ZN  A 403 (-3.4A)
 0.91A 5nekD-4ojxA:
undetectable		 5nekD-4ojxA:
13.39
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.
4qn9 N-ACYL-PHOSPHATIDYLE
THANOLAMINE-HYDROLYZ
ING PHOSPHOLIPASE D

(Homo sapiens) 		PF12706
(Lactamase_B_2) 		4 ASP A 284
HIS A 343
HIS A 321
HIS A 185
 ZN  A 502 (-2.5A)
ZN  A 502 ( 3.6A)
3PE  A 503 (-3.8A)
ZN  A 501 (-3.6A)
 0.91A 5nekD-4qn9A:
undetectable		 5nekD-4qn9A:
12.21
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.
4ru4 TAIL SPIKE PROTEIN
GP49

(Pseudomonas
virus LKA1) 		PF13229
(Beta_helix) 		4 ASP A 497
HIS A 460
HIS A 494
HIS A 499
 None
 0.92A 5nekD-4ru4A:
undetectable		 5nekD-4ru4A:
8.47
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.
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)
 0.57A 5nekD-4u10A:
9.4		 5nekD-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.
4v0h METALLO-BETA-LACTAMA
SE DOMAIN-CONTAINING
PROTEIN 1 1

(Homo sapiens) 		PF00753
(Lactamase_B) 		4 ASP A 195
HIS A 172
HIS A 117
HIS A 234
 FE  A1243 ( 2.4A)
FE  A1242 (-3.4A)
FE  A1242 (-3.5A)
FE  A1243 (-3.2A)
 0.92A 5nekD-4v0hA:
undetectable		 5nekD-4v0hA:
14.60
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.
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)
 0.53A 5nekD-4v33A:
10.3		 5nekD-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) 		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
 0.46A 5nekD-4wcjA:
10.1		 5nekD-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)
 0.89A 5nekD-4wjbA:
undetectable		 5nekD-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.
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)
 0.85A 5nekD-4xukA:
undetectable		 5nekD-4xukA:
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.
4xwt DR2417

(Deinococcus
radiodurans) 		PF00753
(Lactamase_B)
PF07521
(RMMBL) 		4 ASP A 175
HIS A  89
HIS A 403
HIS A 153
 ZN  A 602 ( 2.5A)
ZN  A 602 (-3.3A)
ZN  A 602 (-3.2A)
ZN  A 601 (-3.4A)
 0.94A 5nekD-4xwtA:
undetectable		 5nekD-4xwtA:
8.60
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.
4xwt DR2417

(Deinococcus
radiodurans) 		PF00753
(Lactamase_B)
PF07521
(RMMBL) 		4 ASP A 175
HIS A 153
HIS A  84
HIS A 403
 ZN  A 602 ( 2.5A)
ZN  A 601 (-3.4A)
ZN  A 601 (-3.5A)
ZN  A 602 (-3.2A)
 0.93A 5nekD-4xwtA:
undetectable		 5nekD-4xwtA:
8.60
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.
4zo3 ACYLHOMOSERINE
LACTONASE

(Chryseobacterium
sp. StRB126) 		PF00753
(Lactamase_B) 		4 ASP A 258
HIS A 237
HIS A 145
HIS A 305
 ZN  A 402 (-2.3A)
ZN  A 401 ( 3.2A)
ZN  A 401 (-3.3A)
ZN  A 402 ( 3.3A)
 0.85A 5nekD-4zo3A:
undetectable		 5nekD-4zo3A:
15.64
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.
4zyo ACYL-COA DESATURASE

(Homo sapiens) 		no annotation 4 HIS A 298
HIS A 302
TRP A 153
HIS A 171
 ZN  A 402 (-3.3A)
ZN  A 402 (-3.5A)
ST9  A 403 (-4.0A)
ST9  A 403 (-4.3A)
 0.93A 5nekD-4zyoA:
undetectable		 5nekD-4zyoA:
15.32
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.
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)
 1.10A 5nekD-5ahoA:
undetectable		 5nekD-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) 		4 ASP A 113
ASP A 114
HIS A 184
HIS A 189
 None
NI  A 401 (-2.5A)
NI  A 401 ( 3.3A)
NI  A 401 ( 3.3A)
 0.58A 5nekD-5bu6A:
9.4		 5nekD-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.
5hif RECONSTRUCTED
LACTONASE ANCESTOR,
ANC1-MPH

(synthetic
construct) 		PF00753
(Lactamase_B) 		4 ASP A 221
HIS A 200
HIS A 114
HIS A 268
 ZN  A 401 ( 2.4A)
ZN  A 402 (-3.4A)
ZN  A 402 (-3.4A)
ZN  A 401 ( 3.2A)
 0.93A 5nekD-5hifA:
undetectable		 5nekD-5hifA:
14.09
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.
5jjt SERINE/THREONINE-PRO
TEIN PHOSPHATASE 5

(Arabidopsis
thaliana) 		PF00149
(Metallophos)
PF00515
(TPR_1)
PF08321
(PPP5)
PF13431
(TPR_17) 		5 ASP A 257
ASP A 228
HIS A 230
TRP A 372
HIS A 338
 NI  A 501 ( 3.1A)
NI  A 502 (-3.6A)
NI  A 502 (-3.8A)
None
NI  A 501 (-3.8A)
 1.25A 5nekD-5jjtA:
2.0		 5nekD-5jjtA:
12.36
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.
5jmu PEPTIDOGLYCAN
N-ACETYLGLUCOSAMINE
DEACETYLASE

([Eubacterium]
rectale) 		PF01522
(Polysacc_deac_1) 		6 ASP A 297
ASP A 298
HIS A 346
HIS A 350
TRP A 420
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
 0.56A 5nekD-5jmuA:
27.1		 5nekD-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) 		5 ASP A 176
ASP A 177
HIS A 227
TRP A 301
HIS A 335
 ZN  A 401 ( 4.6A)
ZN  A 401 (-2.4A)
ZN  A 401 (-3.0A)
None
None
 0.54A 5nekD-5jp6A:
20.7		 5nekD-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.
5kar ACID
SPHINGOMYELINASE-LIK
E PHOSPHODIESTERASE
3B

(Mus musculus) 		PF00149
(Metallophos) 		5 ASP A  93
HIS A 135
HIS A  30
TRP A 250
HIS A 236
 ZN  A 501 ( 2.6A)
None
ZN  A 502 (-3.3A)
None
ZN  A 501 (-3.3A)
 1.28A 5nekD-5karA:
2.1		 5nekD-5karA:
12.14
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.
5lgc ARCE4A

(Arthrobacter
sp. AW19M34-1) 		PF01522
(Polysacc_deac_1) 		7 ASP A  32
ASP A  33
HIS A  82
HIS A  86
TRP A 141
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)
 0.58A 5nekD-5lgcA:
24.8		 5nekD-5lgcA:
15.56
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
TRP A 191
HIS A 230
 ACT  A 301 ( 3.5A)
ZN  A 302 ( 2.2A)
ZN  A 302 ( 3.3A)
ZN  A 302 ( 3.3A)
None
ACT  A 301 (-4.2A)
 0.35A 5nekD-5nc6A:
38.1		 5nekD-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)
 0.75A 5nekD-5nmpA:
undetectable		 5nekD-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)
 0.69A 5nekD-5nnbA:
undetectable		 5nekD-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
 0.74A 5nekD-5nnyA:
undetectable		 5nekD-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 7 ASP B  80
ASP B  81
HIS B 131
HIS B 135
TRP B 193
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)
None
5YA  B 302 ( 4.6A)
5YA  B 302 (-4.3A)
 0.65A 5nekD-5o6yB:
24.5		 5nekD-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.
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 5nekD-5zb8A:
undetectable		 5nekD-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  72
HIS A 221
HIS A 128
 ZN  A 302 ( 2.5A)
ZN  A 302 (-3.3A)
ZN  A 302 (-3.4A)
ZN  A 301 (-3.3A)
 0.89A 5nekD-6brmA:
undetectable		 5nekD-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 ASP A 164
HIS A 128
HIS A  67
HIS A 221
 ZN  A 302 ( 2.5A)
ZN  A 301 (-3.3A)
ZN  A 301 (-3.4A)
ZN  A 302 (-3.4A)
 0.92A 5nekD-6brmA:
undetectable		 5nekD-6brmA:
21.59