SIMILAR PATTERNS OF AMINO ACIDS FOR 4BZ6_B_SHHB700_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.
1c3r HDLP (HISTONE
DEACETYLASE-LIKE
PROTEIN)

(Aquifex
aeolicus) 		PF00850
(Hist_deacetyl) 		8 HIS A 131
HIS A 132
ASP A 168
HIS A 170
PHE A 198
ASP A 258
GLY A 295
TYR A 297
 TSN  A 502 (-4.0A)
TSN  A 502 (-3.9A)
ZN  A 501 ( 2.3A)
ZN  A 501 ( 3.1A)
TSN  A 502 ( 3.9A)
ZN  A 501 ( 2.5A)
ZN  A 501 ( 4.1A)
TSN  A 502 (-4.3A)
 0.38A 4bz6A-1c3rA:
42.8
4bz6B-1c3rA:
42.9		 4bz6A-1c3rA:
27.49
4bz6B-1c3rA:
27.49
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.
1hpl LIPASE

(Equus caballus) 		PF00151
(Lipase)
PF01477
(PLAT) 		5 ASP A 225
HIS A 156
ASP A 176
HIS A 203
GLY A 216
 None
 1.43A 4bz6A-1hplA:
undetectable
4bz6B-1hplA:
undetectable		 4bz6A-1hplA:
22.76
4bz6B-1hplA:
22.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1lpb LIPASE

(Homo sapiens) 		PF00151
(Lipase)
PF01477
(PLAT) 		5 ASP B 225
HIS B 156
ASP B 176
HIS B 203
GLY B 216
 None
 1.43A 4bz6A-1lpbB:
undetectable
4bz6B-1lpbB:
undetectable		 4bz6A-1lpbB:
22.75
4bz6B-1lpbB:
22.75
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.
1pv9 XAA-PRO DIPEPTIDASE

(Pyrococcus
furiosus) 		PF00557
(Peptidase_M24)
PF01321
(Creatinase_N) 		5 ASP A 179
HIS A 284
HIS A 291
ASP A 220
PRO A 176
 None
ZN  A 401 (-3.3A)
None
ZN  A 402 ( 2.4A)
None
 1.33A 4bz6A-1pv9A:
undetectable
4bz6B-1pv9A:
undetectable		 4bz6A-1pv9A:
22.17
4bz6B-1pv9A:
22.17
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.
1rkr AZURIN-I

(Achromobacter
xylosoxidans) 		PF00127
(Copper-bind) 		5 HIS A 117
HIS A  46
PHE A 114
HIS A  35
GLY A  12
 CU  A 200 (-3.0A)
CU  A 200 (-3.1A)
None
None
None
 1.47A 4bz6A-1rkrA:
undetectable
4bz6B-1rkrA:
undetectable		 4bz6A-1rkrA:
13.84
4bz6B-1rkrA:
13.84
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.
1w52 PANCREATIC LIPASE
RELATED PROTEIN 2

(Equus caballus) 		PF00151
(Lipase)
PF01477
(PLAT) 		5 ASP X 227
HIS X 158
ASP X 178
HIS X 205
GLY X 218
 None
 1.44A 4bz6A-1w52X:
undetectable
4bz6B-1w52X:
undetectable		 4bz6A-1w52X:
21.43
4bz6B-1w52X:
21.43
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1xso COPPER,ZINC
SUPEROXIDE DISMUTASE

(Xenopus laevis) 		PF00080
(Sod_Cu) 		5 ASP A  76
HIS A  44
HIS A  61
ASP A 122
GLY A 136
 None
CU  A   1 ( 3.0A)
ZN  A 152 (-3.1A)
None
None
 1.21A 4bz6A-1xsoA:
undetectable
4bz6B-1xsoA:
undetectable		 4bz6A-1xsoA:
18.67
4bz6B-1xsoA:
18.67
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.
1yb4 TARTRONIC
SEMIALDEHYDE
REDUCTASE

(Salmonella
enterica) 		PF03446
(NAD_binding_2)
PF14833
(NAD_binding_11) 		5 ASP A 238
HIS A 217
ASP A 275
HIS A 276
GLY A 229
 None
 1.33A 4bz6A-1yb4A:
undetectable
4bz6B-1yb4A:
undetectable		 4bz6A-1yb4A:
21.51
4bz6B-1yb4A:
21.51
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.
1zef ALKALINE PHOSPHATASE

(Homo sapiens) 		PF00245
(Alk_phosphatase) 		5 HIS A 317
HIS A 320
PRO A  90
HIS A 432
GLY A  43
 PHE  A 802 (-4.0A)
ZN  A 901 ( 3.3A)
None
ZN  A 901 ( 3.2A)
ZN  A 902 ( 4.9A)
 1.43A 4bz6A-1zefA:
2.9
4bz6B-1zefA:
2.9		 4bz6A-1zefA:
23.51
4bz6B-1zefA:
23.51
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.
1zz3 HISTONE
DEACETYLASE-LIKE
AMIDOHYDROLASE

(Alcaligenaceae
bacterium FB188) 		PF00850
(Hist_deacetyl) 		9 HIS A 142
HIS A 143
ASP A 180
HIS A 182
PHE A 208
ASP A 268
PRO A 274
GLY A 310
TYR A 312
 3YP  A1452 (-3.3A)
3YP  A1452 (-3.4A)
ZN  A1451 (-1.9A)
ZN  A1451 (-3.3A)
3YP  A1452 (-3.6A)
ZN  A1451 ( 2.5A)
None
3YP  A1452 ( 3.7A)
3YP  A1452 (-4.6A)
 0.67A 4bz6A-1zz3A:
40.3
4bz6B-1zz3A:
40.8		 4bz6A-1zz3A:
22.17
4bz6B-1zz3A:
22.17
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.
1zz3 HISTONE
DEACETYLASE-LIKE
AMIDOHYDROLASE

(Alcaligenaceae
bacterium FB188) 		PF00850
(Hist_deacetyl) 		5 HIS A 142
HIS A 182
ASP A 268
GLY A 311
TYR A 312
 3YP  A1452 (-3.3A)
ZN  A1451 (-3.3A)
ZN  A1451 ( 2.5A)
None
3YP  A1452 (-4.6A)
 1.26A 4bz6A-1zz3A:
40.3
4bz6B-1zz3A:
40.8		 4bz6A-1zz3A:
22.17
4bz6B-1zz3A:
22.17
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.
2a3l AMP DEAMINASE

(Arabidopsis
thaliana) 		PF00962
(A_deaminase) 		5 ASP A 602
HIS A 391
HIS A 681
ASP A 736
TYR A 467
 None
ZN  A 840 ( 3.2A)
CF5  A 841 (-4.2A)
CF5  A 841 ( 2.5A)
CF5  A 841 (-2.7A)
 1.41A 4bz6A-2a3lA:
undetectable
4bz6B-2a3lA:
undetectable		 4bz6A-2a3lA:
20.57
4bz6B-2a3lA:
20.57
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2cbn RIBONUCLEASE Z

(Escherichia
coli) 		PF12706
(Lactamase_B_2) 		5 HIS A  69
HIS A  64
ASP A  68
HIS A  66
GLY A  67
 ZN  A 402 (-3.3A)
ZN  A 401 (-3.4A)
ZN  A 402 (-2.6A)
ZN  A 401 (-3.2A)
None
 1.39A 4bz6A-2cbnA:
undetectable
4bz6B-2cbnA:
undetectable		 4bz6A-2cbnA:
21.65
4bz6B-2cbnA:
21.65
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.
2f4p HYPOTHETICAL PROTEIN
TM1010

(Thermotoga
maritima) 		PF07883
(Cupin_2) 		5 HIS A  93
HIS A  52
HIS A  95
HIS A 105
TYR A  39
 None
UNL  A 136 (-3.3A)
UNL  A 136 (-3.9A)
None
UNL  A 136 (-3.5A)
 1.47A 4bz6A-2f4pA:
undetectable
4bz6B-2f4pA:
undetectable		 4bz6A-2f4pA:
15.80
4bz6B-2f4pA:
15.80
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2ppl PANCREATIC
LIPASE-RELATED
PROTEIN 1

(Homo sapiens) 		PF00151
(Lipase)
PF01477
(PLAT) 		5 ASP A 243
HIS A 175
ASP A 194
HIS A 221
GLY A 234
 None
None
None
None
NA  A 480 (-4.3A)
 1.45A 4bz6A-2pplA:
undetectable
4bz6B-2pplA:
undetectable		 4bz6A-2pplA:
23.93
4bz6B-2pplA:
23.93
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.
2pvs PANCREATIC
LIPASE-RELATED
PROTEIN 2

(Homo sapiens) 		PF00151
(Lipase)
PF01477
(PLAT) 		5 ASP A 225
HIS A 156
ASP A 176
HIS A 203
GLY A 216
 None
 1.42A 4bz6A-2pvsA:
undetectable
4bz6B-2pvsA:
undetectable		 4bz6A-2pvsA:
22.87
4bz6B-2pvsA:
22.87
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.
2qvx 4-CHLOROBENZOATE COA
LIGASE

(Alcaligenes sp.
AL3007) 		PF00501
(AMP-binding)
PF13193
(AMP-binding_C) 		5 ASP X 235
HIS X 254
PHE X 231
PRO X  24
GLY X 201
 None
 1.31A 4bz6A-2qvxX:
undetectable
4bz6B-2qvxX:
undetectable		 4bz6A-2qvxX:
22.06
4bz6B-2qvxX:
22.06
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2z2x TK-SUBTILISIN

(Thermococcus
kodakarensis) 		PF00082
(Peptidase_S8) 		5 ASP A 119
ASP A 124
HIS A 122
GLY A 169
TYR A 317
 CA  A1007 (-2.3A)
CA  A1002 (-2.2A)
None
CA  A1002 ( 4.4A)
None
 1.36A 4bz6A-2z2xA:
undetectable
4bz6B-2z2xA:
undetectable		 4bz6A-2z2xA:
20.66
4bz6B-2z2xA:
20.66
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2z2z TK-SUBTILISIN
PRECURSOR

(Thermococcus
kodakarensis) 		PF00082
(Peptidase_S8) 		5 ASP A 119
ASP A 124
HIS A 122
GLY A 169
TYR A 317
 CA  A1002 (-2.3A)
CA  A1007 (-2.2A)
None
CA  A1007 ( 4.4A)
None
 1.37A 4bz6A-2z2zA:
2.1
4bz6B-2z2zA:
undetectable		 4bz6A-2z2zA:
22.04
4bz6B-2z2zA:
22.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3c10 HISTONE DEACETYLASE
7A

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 ASP A 707
HIS A 709
PHE A 738
ASP A 801
GLY A 842
 ZN  A 101 (-2.1A)
ZN  A 101 (-3.1A)
TSN  A 301 ( 4.0A)
ZN  A 101 ( 2.5A)
None
 1.01A 4bz6A-3c10A:
39.1
4bz6B-3c10A:
39.0		 4bz6A-3c10A:
25.40
4bz6B-3c10A:
25.40
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.
3c10 HISTONE DEACETYLASE
7A

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 ASP A 707
HIS A 709
PHE A 738
PRO A 807
GLY A 842
 ZN  A 101 (-2.1A)
ZN  A 101 (-3.1A)
TSN  A 301 ( 4.0A)
None
None
 1.02A 4bz6A-3c10A:
39.1
4bz6B-3c10A:
39.0		 4bz6A-3c10A:
25.40
4bz6B-3c10A:
25.40
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.
3c10 HISTONE DEACETYLASE
7A

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		7 HIS A 669
HIS A 670
ASP A 707
HIS A 709
PHE A 738
ASP A 801
GLY A 841
 TSN  A 301 (-3.9A)
TSN  A 301 (-3.8A)
ZN  A 101 (-2.1A)
ZN  A 101 (-3.1A)
TSN  A 301 ( 4.0A)
ZN  A 101 ( 2.5A)
TSN  A 301 ( 3.9A)
 0.31A 4bz6A-3c10A:
39.1
4bz6B-3c10A:
39.0		 4bz6A-3c10A:
25.40
4bz6B-3c10A:
25.40
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.
3c10 HISTONE DEACETYLASE
7A

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		6 HIS A 669
HIS A 670
ASP A 707
HIS A 709
PHE A 738
PRO A 807
 TSN  A 301 (-3.9A)
TSN  A 301 (-3.8A)
ZN  A 101 (-2.1A)
ZN  A 101 (-3.1A)
TSN  A 301 ( 4.0A)
None
 0.79A 4bz6A-3c10A:
39.1
4bz6B-3c10A:
39.0		 4bz6A-3c10A:
25.40
4bz6B-3c10A:
25.40
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.
3c10 HISTONE DEACETYLASE
7A

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 HIS A 669
HIS A 670
HIS A 709
ASP A 801
GLY A 799
 TSN  A 301 (-3.9A)
TSN  A 301 (-3.8A)
ZN  A 101 (-3.1A)
ZN  A 101 ( 2.5A)
None
 1.22A 4bz6A-3c10A:
39.1
4bz6B-3c10A:
39.0		 4bz6A-3c10A:
25.40
4bz6B-3c10A:
25.40
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.
3c7o ENDO-1,4-BETA-XYLANA
SE

(Bacillus
subtilis) 		PF03422
(CBM_6)
PF04616
(Glyco_hydro_43) 		5 HIS A  20
HIS A  19
PHE A 363
PRO A 380
GLY A  77
 None
 1.14A 4bz6A-3c7oA:
undetectable
4bz6B-3c7oA:
undetectable		 4bz6A-3c7oA:
20.92
4bz6B-3c7oA:
20.92
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.
3ef8 PUTATIVE SCYALONE
DEHYDRATASE

(Novosphingobium
aromaticivorans) 		PF13577
(SnoaL_4) 		5 ASP A  24
HIS A 138
HIS A  96
PHE A  66
HIS A  71
 None
 1.47A 4bz6A-3ef8A:
undetectable
4bz6B-3ef8A:
undetectable		 4bz6A-3ef8A:
16.63
4bz6B-3ef8A:
16.63
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.
3ib7 ICC PROTEIN

(Mycobacterium
tuberculosis) 		PF00149
(Metallophos) 		5 ASP A  21
HIS A 140
HIS A  98
ASP A  66
HIS A  23
 FE  A 444 (-3.1A)
BTB  A 777 (-4.0A)
ACT  A 666 ( 3.9A)
None
FE  A 444 ( 3.4A)
 1.32A 4bz6A-3ib7A:
undetectable
4bz6B-3ib7A:
undetectable		 4bz6A-3ib7A:
22.03
4bz6B-3ib7A:
22.03
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ib7 ICC PROTEIN

(Mycobacterium
tuberculosis) 		PF00149
(Metallophos) 		5 HIS A 140
HIS A  98
ASP A  66
HIS A  23
TYR A  32
 BTB  A 777 (-4.0A)
ACT  A 666 ( 3.9A)
None
FE  A 444 ( 3.4A)
None
 1.38A 4bz6A-3ib7A:
undetectable
4bz6B-3ib7A:
undetectable		 4bz6A-3ib7A:
22.03
4bz6B-3ib7A:
22.03
Potential target for repurposing, i.e. matched protein structure has less than 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) 		5 HIS A  59
ASP A 162
HIS A  17
GLY A 161
TYR A 159
 ZN  A 453 (-3.6A)
ZN  A 452 ( 2.6A)
None
None
None
 1.48A 4bz6A-3ie1A:
undetectable
4bz6B-3ie1A:
undetectable		 4bz6A-3ie1A:
23.92
4bz6B-3ie1A:
23.92
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) 		5 HIS A  84
HIS A  79
ASP A  83
HIS A  81
GLY A  82
 ZN  A 303 (-3.4A)
ZN  A 302 (-3.5A)
ZN  A 303 (-2.7A)
ZN  A 302 (-3.4A)
None
 1.39A 4bz6A-3kl7A:
undetectable
4bz6B-3kl7A:
undetectable		 4bz6A-3kl7A:
19.08
4bz6B-3kl7A:
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.
3lun ULILYSIN

(Methanosarcina
acetivorans) 		PF05572
(Peptidase_M43) 		5 ASP A 242
HIS A 232
PRO A 265
HIS A 238
TYR A 292
 None
ZN  A 999 (-3.1A)
None
ZN  A 999 (-3.0A)
ZN  A 999 ( 4.9A)
 1.42A 4bz6A-3lunA:
undetectable
4bz6B-3lunA:
undetectable		 4bz6A-3lunA:
18.28
4bz6B-3lunA:
18.28
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3max HISTONE DEACETYLASE
2

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 HIS A 145
HIS A 146
ASP A 181
ASP A 269
GLY A 267
 LLX  A 400 (-4.0A)
LLX  A 400 (-3.8A)
ZN  A 379 (-2.3A)
ZN  A 379 ( 2.5A)
None
 1.33A 4bz6A-3maxA:
52.3
4bz6B-3maxA:
52.3		 4bz6A-3maxA:
33.85
4bz6B-3maxA:
33.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3max HISTONE DEACETYLASE
2

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		8 HIS A 145
HIS A 146
ASP A 181
HIS A 183
PHE A 210
ASP A 269
GLY A 306
TYR A 308
 LLX  A 400 (-4.0A)
LLX  A 400 (-3.8A)
ZN  A 379 (-2.3A)
ZN  A 379 (-3.2A)
LLX  A 400 (-3.6A)
ZN  A 379 ( 2.5A)
LLX  A 400 (-3.7A)
LLX  A 400 (-4.4A)
 0.28A 4bz6A-3maxA:
52.3
4bz6B-3maxA:
52.3		 4bz6A-3maxA:
33.85
4bz6B-3maxA:
33.85
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3men ACETYLPOLYAMINE
AMINOHYDROLASE

(Burkholderia
pseudomallei) 		PF00850
(Hist_deacetyl) 		8 HIS A 156
HIS A 157
ASP A 192
HIS A 194
ASP A 281
PRO A 287
GLY A 318
TYR A 320
 SO4  A 401 (-3.6A)
SO4  A 401 (-3.4A)
ZN  A 400 (-2.3A)
ZN  A 400 (-3.3A)
ZN  A 400 ( 2.6A)
None
SO4  A 401 ( 3.7A)
SO4  A 401 (-4.5A)
 0.59A 4bz6A-3menA:
35.8
4bz6B-3menA:
35.7		 4bz6A-3menA:
21.43
4bz6B-3menA:
21.43
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3men ACETYLPOLYAMINE
AMINOHYDROLASE

(Burkholderia
pseudomallei) 		PF00850
(Hist_deacetyl) 		6 HIS A 157
HIS A 194
ASP A 281
PRO A 287
GLY A 318
TYR A 320
 SO4  A 401 (-3.4A)
ZN  A 400 (-3.3A)
ZN  A 400 ( 2.6A)
None
SO4  A 401 ( 3.7A)
SO4  A 401 (-4.5A)
 1.47A 4bz6A-3menA:
35.8
4bz6B-3menA:
35.7		 4bz6A-3menA:
21.43
4bz6B-3menA:
21.43
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ndy ENDOGLUCANASE D

(Clostridium
cellulovorans) 		PF00150
(Cellulase) 		5 ASP A  99
ASP A 143
HIS A 144
PHE A  96
GLY A   9
 None
 1.42A 4bz6A-3ndyA:
undetectable
4bz6B-3ndyA:
undetectable		 4bz6A-3ndyA:
20.92
4bz6B-3ndyA:
20.92
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.
3pao ADENOSINE DEAMINASE

(Pseudomonas
aeruginosa) 		PF00962
(A_deaminase) 		5 HIS A  16
HIS A 196
ASP A 277
ASP A 278
TYR A  63
 ZN  A 327 (-3.4A)
ZN  A 327 ( 3.5A)
ZN  A 327 ( 2.6A)
ADE  A 328 (-2.8A)
ADE  A 328 (-4.0A)
 1.25A 4bz6A-3paoA:
undetectable
4bz6B-3paoA:
undetectable		 4bz6A-3paoA:
22.62
4bz6B-3paoA:
22.62
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.
3q9c ACETYLPOLYAMINE
AMIDOHYDROLASE

(Mycoplana
ramosa) 		PF00850
(Hist_deacetyl) 		8 HIS A 158
ASP A 195
HIS A 197
PHE A 225
ASP A 284
PRO A 290
GLY A 321
TYR A 323
 Q9C  A 401 (-4.2A)
ZN  A 343 (-2.3A)
ZN  A 343 (-3.4A)
Q9C  A 401 (-3.8A)
ZN  A 343 (-2.7A)
None
Q9C  A 401 (-3.6A)
None
 0.62A 4bz6A-3q9cA:
35.4
4bz6B-3q9cA:
35.3		 4bz6A-3q9cA:
22.01
4bz6B-3q9cA:
22.01
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.
3q9c ACETYLPOLYAMINE
AMIDOHYDROLASE

(Mycoplana
ramosa) 		PF00850
(Hist_deacetyl) 		5 HIS A 158
HIS A 197
ASP A 284
GLY A 322
TYR A 323
 Q9C  A 401 (-4.2A)
ZN  A 343 (-3.4A)
ZN  A 343 (-2.7A)
None
None
 1.22A 4bz6A-3q9cA:
35.4
4bz6B-3q9cA:
35.3		 4bz6A-3q9cA:
22.01
4bz6B-3q9cA:
22.01
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.
3q9c ACETYLPOLYAMINE
AMIDOHYDROLASE

(Mycoplana
ramosa) 		PF00850
(Hist_deacetyl) 		5 HIS A 158
HIS A 197
ASP A 284
PRO A 290
TYR A 323
 Q9C  A 401 (-4.2A)
ZN  A 343 (-3.4A)
ZN  A 343 (-2.7A)
None
None
 0.97A 4bz6A-3q9cA:
35.4
4bz6B-3q9cA:
35.3		 4bz6A-3q9cA:
22.01
4bz6B-3q9cA:
22.01
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.
3r2u METALLO-BETA-LACTAMA
SE FAMILY PROTEIN

(Staphylococcus
aureus) 		PF00753
(Lactamase_B) 		5 ASP A   8
HIS A  56
HIS A  58
ASP A 145
GLY A 194
 None
FE  A 443 (-3.6A)
None
FE  A 443 (-3.2A)
None
 1.39A 4bz6A-3r2uA:
undetectable
4bz6B-3r2uA:
undetectable		 4bz6A-3r2uA:
21.21
4bz6B-3r2uA:
21.21
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3r2u METALLO-BETA-LACTAMA
SE FAMILY PROTEIN

(Staphylococcus
aureus) 		PF00753
(Lactamase_B) 		5 HIS A  56
HIS A  58
ASP A 145
HIS A 195
GLY A 144
 FE  A 443 (-3.6A)
None
FE  A 443 (-3.2A)
None
None
 1.39A 4bz6A-3r2uA:
undetectable
4bz6B-3r2uA:
undetectable		 4bz6A-3r2uA:
21.21
4bz6B-3r2uA:
21.21
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3r2u METALLO-BETA-LACTAMA
SE FAMILY PROTEIN

(Staphylococcus
aureus) 		PF00753
(Lactamase_B) 		5 HIS A  56
HIS A  58
ASP A 145
PHE A  61
GLY A 144
 FE  A 443 (-3.6A)
None
FE  A 443 (-3.2A)
None
None
 1.18A 4bz6A-3r2uA:
undetectable
4bz6B-3r2uA:
undetectable		 4bz6A-3r2uA:
21.21
4bz6B-3r2uA:
21.21
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3rys ADENOSINE DEAMINASE
1

(Paenarthrobacter
aurescens) 		PF00962
(A_deaminase) 		5 HIS A  19
HIS A 199
ASP A 280
ASP A 281
TYR A  66
 ZN  A 344 (-3.5A)
ZN  A 344 ( 3.4A)
ZN  A 344 ( 2.5A)
ADE  A 345 (-2.8A)
ADE  A 345 (-4.0A)
 1.22A 4bz6A-3rysA:
undetectable
4bz6B-3rysA:
undetectable		 4bz6A-3rysA:
21.41
4bz6B-3rysA:
21.41
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3tp9 BETA-LACTAMASE AND
RHODANESE DOMAIN
PROTEIN

(Alicyclobacillus
acidocaldarius) 		PF00581
(Rhodanese)
PF00753
(Lactamase_B) 		5 HIS A  56
HIS A  58
ASP A 146
HIS A 196
GLY A 145
 ZN  A 472 (-3.3A)
None
ZN  A 472 (-3.1A)
None
None
 1.42A 4bz6A-3tp9A:
undetectable
4bz6B-3tp9A:
undetectable		 4bz6A-3tp9A:
21.62
4bz6B-3tp9A:
21.62
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.
3uuf LIP1, SECRETORY
LIPASE (FAMILY 3)

(Malassezia
globosa) 		PF01764
(Lipase_3) 		5 ASP A 228
HIS A 170
PHE A 198
HIS A 281
GLY A 100
 None
 1.31A 4bz6A-3uufA:
undetectable
4bz6B-3uufA:
undetectable		 4bz6A-3uufA:
20.61
4bz6B-3uufA:
20.61
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.
3wj2 CARBOXYLESTERASE

(Ferroplasma
acidiphilum) 		PF07859
(Abhydrolase_3) 		5 ASP A 155
PHE A  89
HIS A  83
GLY A 158
TYR A 115
 None
 1.25A 4bz6A-3wj2A:
undetectable
4bz6B-3wj2A:
undetectable		 4bz6A-3wj2A:
21.40
4bz6B-3wj2A:
21.40
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.
3x2z UPF0173
METAL-DEPENDENT
HYDROLASE TM_1162

(Thermotoga
maritima) 		PF12706
(Lactamase_B_2) 		5 HIS A  53
HIS A  48
ASP A  52
HIS A  50
GLY A  51
 NI  A 302 (-3.6A)
NI  A 301 (-3.5A)
NI  A 302 (-2.7A)
NI  A 301 (-3.3A)
None
 1.45A 4bz6A-3x2zA:
undetectable
4bz6B-3x2zA:
undetectable		 4bz6A-3x2zA:
18.00
4bz6B-3x2zA:
18.00
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.
3zwf ZINC
PHOSPHODIESTERASE
ELAC PROTEIN 1

(Homo sapiens) 		PF00753
(Lactamase_B)
PF12706
(Lactamase_B_2) 		5 HIS A  67
HIS A  62
ASP A  66
HIS A  64
GLY A  65
 ZN  A1363 (-3.4A)
ZN  A1364 (-3.5A)
ZN  A1363 ( 2.6A)
ZN  A1364 ( 3.2A)
None
 1.34A 4bz6A-3zwfA:
undetectable
4bz6B-3zwfA:
undetectable		 4bz6A-3zwfA:
21.68
4bz6B-3zwfA:
21.68
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4a69 HISTONE DEACETYLASE
3,

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 HIS A 134
HIS A 135
ASP A 170
ASP A 259
GLY A 257
 ACT  A 501 (-4.0A)
ACT  A 501 (-3.7A)
ZN  A 500 (-2.2A)
ZN  A 500 ( 2.4A)
None
 1.42A 4bz6A-4a69A:
52.2
4bz6B-4a69A:
52.2		 4bz6A-4a69A:
34.59
4bz6B-4a69A:
34.59
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4a69 HISTONE DEACETYLASE
3,

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		8 HIS A 134
HIS A 135
ASP A 170
HIS A 172
PHE A 200
ASP A 259
GLY A 296
TYR A 298
 ACT  A 501 (-4.0A)
ACT  A 501 (-3.7A)
ZN  A 500 (-2.2A)
ZN  A 500 (-3.1A)
None
ZN  A 500 ( 2.4A)
ACT  A 501 (-3.0A)
ACT  A 501 (-4.7A)
 0.34A 4bz6A-4a69A:
52.2
4bz6B-4a69A:
52.2		 4bz6A-4a69A:
34.59
4bz6B-4a69A:
34.59
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4a69 HISTONE DEACETYLASE
3,

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 HIS A 134
HIS A 172
ASP A 259
GLY A 296
TYR A 298
 ACT  A 501 (-4.0A)
ZN  A 500 (-3.1A)
ZN  A 500 ( 2.4A)
ACT  A 501 (-3.0A)
ACT  A 501 (-4.7A)
 0.97A 4bz6A-4a69A:
52.2
4bz6B-4a69A:
52.2		 4bz6A-4a69A:
34.59
4bz6B-4a69A:
34.59
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.
4bkx HISTONE DEACETYLASE
1

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		8 HIS B 140
HIS B 141
ASP B 176
HIS B 178
PHE B 205
ASP B 264
GLY B 301
TYR B 303
 ACT  B 601 (-3.7A)
ACT  B 601 (-3.8A)
ZN  B 600 (-2.2A)
ZN  B 600 (-3.3A)
None
ZN  B 600 ( 2.5A)
ACT  B 601 (-3.4A)
ACT  B 601 ( 4.7A)
 0.31A 4bz6A-4bkxB:
51.7
4bz6B-4bkxB:
51.7		 4bz6A-4bkxB:
30.00
4bz6B-4bkxB:
30.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bz7 HISTONE DEACETYLASE
8

(Schistosoma
mansoni) 		PF00850
(Hist_deacetyl) 		5 HIS A 141
HIS A 142
ASP A 186
ASP A 285
GLY A 283
 B3N  A 700 (-3.9A)
B3N  A 700 (-3.7A)
ZN  A 500 (-2.3A)
ZN  A 500 ( 2.5A)
None
 1.27A 4bz6A-4bz7A:
74.6
4bz6B-4bz7A:
71.5		 4bz6A-4bz7A:
100.00
4bz6B-4bz7A:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bz7 HISTONE DEACETYLASE
8

(Schistosoma
mansoni) 		PF00850
(Hist_deacetyl) 		10 HIS A 141
HIS A 142
ASP A 186
HIS A 188
PHE A 216
ASP A 285
PRO A 291
HIS A 292
GLY A 339
TYR A 341
 B3N  A 700 (-3.9A)
B3N  A 700 (-3.7A)
ZN  A 500 (-2.3A)
ZN  A 500 (-3.1A)
B3N  A 700 ( 3.7A)
ZN  A 500 ( 2.5A)
None
None
B3N  A 700 ( 4.1A)
B3N  A 700 (-4.4A)
 0.16A 4bz6A-4bz7A:
74.6
4bz6B-4bz7A:
71.5		 4bz6A-4bz7A:
100.00
4bz6B-4bz7A:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bz7 HISTONE DEACETYLASE
8

(Schistosoma
mansoni) 		PF00850
(Hist_deacetyl) 		5 LYS A  20
HIS A 141
HIS A 142
ASP A 186
GLY A 338
 None
B3N  A 700 (-3.9A)
B3N  A 700 (-3.7A)
ZN  A 500 (-2.3A)
None
 1.28A 4bz6A-4bz7A:
74.6
4bz6B-4bz7A:
71.5		 4bz6A-4bz7A:
100.00
4bz6B-4bz7A:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bz7 HISTONE DEACETYLASE
8

(Schistosoma
mansoni) 		PF00850
(Hist_deacetyl) 		9 LYS A  20
HIS A 141
HIS A 142
ASP A 186
HIS A 188
ASP A 285
HIS A 292
GLY A 339
TYR A 341
 None
B3N  A 700 (-3.9A)
B3N  A 700 (-3.7A)
ZN  A 500 (-2.3A)
ZN  A 500 (-3.1A)
ZN  A 500 ( 2.5A)
None
B3N  A 700 ( 4.1A)
B3N  A 700 (-4.4A)
 0.69A 4bz6A-4bz7A:
74.6
4bz6B-4bz7A:
71.5		 4bz6A-4bz7A:
100.00
4bz6B-4bz7A:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bz7 HISTONE DEACETYLASE
8

(Schistosoma
mansoni) 		PF00850
(Hist_deacetyl) 		7 LYS A  20
HIS A 142
HIS A 188
ASP A 285
HIS A 292
GLY A 339
TYR A 341
 None
B3N  A 700 (-3.7A)
ZN  A 500 (-3.1A)
ZN  A 500 ( 2.5A)
None
B3N  A 700 ( 4.1A)
B3N  A 700 (-4.4A)
 1.08A 4bz6A-4bz7A:
74.6
4bz6B-4bz7A:
71.5		 4bz6A-4bz7A:
100.00
4bz6B-4bz7A:
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.
4cby HISTONE DEACETYLASE
4

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		7 HIS A 802
HIS A 803
ASP A 840
HIS A 842
PHE A 871
ASP A 934
GLY A 974
 KEE  A2033 (-3.8A)
KEE  A2033 (-4.0A)
ZN  A2034 (-2.0A)
ZN  A2034 (-3.2A)
KEE  A2033 (-3.8A)
ZN  A2034 ( 2.4A)
KEE  A2033 (-3.6A)
 0.30A 4bz6A-4cbyA:
39.2
4bz6B-4cbyA:
39.1		 4bz6A-4cbyA:
24.12
4bz6B-4cbyA:
24.12
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.
4cby HISTONE DEACETYLASE
4

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 HIS A 802
HIS A 803
HIS A 842
ASP A 934
GLY A 932
 KEE  A2033 (-3.8A)
KEE  A2033 (-4.0A)
ZN  A2034 (-3.2A)
ZN  A2034 ( 2.4A)
None
 1.25A 4bz6A-4cbyA:
39.2
4bz6B-4cbyA:
39.1		 4bz6A-4cbyA:
24.12
4bz6B-4cbyA:
24.12
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.
4cmr GLYCOSYL
HYDROLASE/DEACETYLAS
E FAMILY PROTEIN

(Pyrococcus sp.
ST04) 		no annotation 5 HIS A   8
ASP A  78
HIS A  10
PRO A 116
HIS A 115
 None
 0.98A 4bz6A-4cmrA:
undetectable
4bz6B-4cmrA:
undetectable		 4bz6A-4cmrA:
22.26
4bz6B-4cmrA:
22.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4dz4 AGMATINASE

(Burkholderia
thailandensis) 		PF00491
(Arginase) 		5 HIS A 175
ASP A 242
HIS A 161
ASP A 244
PRO A 248
 UNK  A 407 ( 3.8A)
MN  A 401 ( 2.8A)
MN  A 401 (-3.4A)
MN  A 401 (-2.0A)
None
 1.42A 4bz6A-4dz4A:
11.8
4bz6B-4dz4A:
11.4		 4bz6A-4dz4A:
21.69
4bz6B-4dz4A:
21.69
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.
4fbq DNA REPAIR AND
TELOMERE MAINTENANCE
PROTEIN NBS1,DNA
REPAIR PROTEIN RAD32
CHIMERIC PROTEIN

(Schizosaccharomyces
pombe) 		PF00149
(Metallophos)
PF04152
(Mre11_DNA_bind) 		5 HIS A1134
ASP A1065
PRO A1026
HIS A1027
GLY A1132
 None
MN  A1501 ( 3.0A)
None
MN  A1502 (-3.5A)
None
 1.44A 4bz6A-4fbqA:
undetectable
4bz6B-4fbqA:
undetectable		 4bz6A-4fbqA:
22.96
4bz6B-4fbqA:
22.96
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.
4fsp PROBABLE PORIN

(Pseudomonas
aeruginosa) 		PF03573
(OprD) 		5 ASP A 236
HIS A 275
PHE A 172
ASP A 274
GLY A 273
 None
 1.41A 4bz6A-4fspA:
undetectable
4bz6B-4fspA:
undetectable		 4bz6A-4fspA:
20.34
4bz6B-4fspA:
20.34
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4j6o METALLOPHOSPHOESTERA
SE

(Ruminiclostridium
thermocellum) 		PF00149
(Metallophos) 		5 ASP A 187
HIS A 264
ASP A 236
HIS A 189
GLY A 282
 MN  A 508 ( 3.2A)
GOL  A 506 ( 3.2A)
None
MN  A 508 ( 3.5A)
None
 1.36A 4bz6A-4j6oA:
undetectable
4bz6B-4j6oA:
undetectable		 4bz6A-4j6oA:
22.28
4bz6B-4j6oA:
22.28
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4jso OLIGOPEPTIDE ABC
TRANSPORTER,
PERIPLASMIC
OLIGOPEPTIDE-BINDING
PROTEIN

(Thermotoga
maritima) 		PF00496
(SBP_bac_5) 		5 ASP A 538
HIS A 509
ASP A 261
HIS A 536
GLY A 262
 None
None
BGC  A 602 ( 4.9A)
None
None
 1.40A 4bz6A-4jsoA:
undetectable
4bz6B-4jsoA:
undetectable		 4bz6A-4jsoA:
21.31
4bz6B-4jsoA:
21.31
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.
4jso OLIGOPEPTIDE ABC
TRANSPORTER,
PERIPLASMIC
OLIGOPEPTIDE-BINDING
PROTEIN

(Thermotoga
maritima) 		PF00496
(SBP_bac_5) 		5 ASP A 538
PHE A 530
ASP A 261
HIS A 536
GLY A 262
 None
None
BGC  A 602 ( 4.9A)
None
None
 1.30A 4bz6A-4jsoA:
undetectable
4bz6B-4jsoA:
undetectable		 4bz6A-4jsoA:
21.31
4bz6B-4jsoA:
21.31
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.
4lr2 BIS(5'-ADENOSYL)-TRI
PHOSPHATASE ENPP4

(Homo sapiens) 		PF01663
(Phosphodiest) 		5 ASP A 335
HIS A  74
ASP A  34
HIS A 193
GLY A  35
 None
None
ZN  A 505 (-2.1A)
ZN  A 506 ( 3.3A)
ZN  A 505 ( 4.8A)
 1.46A 4bz6A-4lr2A:
2.1
4bz6B-4lr2A:
undetectable		 4bz6A-4lr2A:
21.12
4bz6B-4lr2A:
21.12
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.
4qpb LYSOSTAPHIN

(Staphylococcus
simulans) 		PF01551
(Peptidase_M23) 		5 HIS A 360
HIS A 329
ASP A 283
HIS A 362
TYR A 270
 None
None
ZN  A 401 (-2.3A)
ZN  A 401 (-3.1A)
None
 1.18A 4bz6A-4qpbA:
undetectable
4bz6B-4qpbA:
undetectable		 4bz6A-4qpbA:
14.74
4bz6B-4qpbA:
14.74
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4r8z CYCLIC DI-GMP
PHOSPHODIESTERASE

(Pseudomonas
aeruginosa) 		PF13487
(HD_5) 		5 ASP A 313
HIS A 249
HIS A 282
HIS A 220
HIS A 180
 None
NI  A 402 (-3.2A)
NI  A 402 (-3.2A)
NI  A 401 (-3.2A)
NI  A 401 (-3.3A)
 1.46A 4bz6A-4r8zA:
undetectable
4bz6B-4r8zA:
undetectable		 4bz6A-4r8zA:
20.22
4bz6B-4r8zA:
20.22
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.
4rnz CONSERVED
HYPOTHETICAL
SECRETED PROTEIN

(Helicobacter
pylori) 		PF01551
(Peptidase_M23) 		5 HIS A 339
HIS A 306
ASP A 263
HIS A 341
PRO A 258
 None
None
ZN  A 501 (-2.1A)
ZN  A 501 (-3.1A)
None
 1.27A 4bz6A-4rnzA:
undetectable
4bz6B-4rnzA:
undetectable		 4bz6A-4rnzA:
20.71
4bz6B-4rnzA:
20.71
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.
4ug4 CHOLINE SULFATASE

(Sinorhizobium
meliloti) 		PF00884
(Sulfatase)
PF12411
(Choline_sulf_C) 		5 HIS A 297
ASP A  14
PRO A 124
HIS A 104
TYR A 123
 MN  A1513 (-3.5A)
MN  A1513 (-2.4A)
None
None
None
 1.38A 4bz6A-4ug4A:
undetectable
4bz6B-4ug4A:
undetectable		 4bz6A-4ug4A:
22.57
4bz6B-4ug4A:
22.57
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ysb METALLO-BETA-LACTAMA
SE FAMILY PROTEIN

(Myxococcus
xanthus) 		PF00753
(Lactamase_B) 		5 HIS A  57
HIS A  59
ASP A 129
HIS A 170
GLY A 128
 FE  A 301 (-3.4A)
None
FE  A 301 (-3.1A)
None
None
 1.44A 4bz6A-4ysbA:
undetectable
4bz6B-4ysbA:
undetectable		 4bz6A-4ysbA:
21.21
4bz6B-4ysbA:
21.21
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ysl BETA-LACTAMASE
DOMAIN PROTEIN

(Pseudomonas
putida) 		PF00753
(Lactamase_B) 		5 HIS A  74
HIS A  76
ASP A 170
HIS A 212
GLY A 169
 FE  A 301 (-3.4A)
None
FE  A 301 ( 3.1A)
GSH  A 302 ( 4.8A)
None
 1.44A 4bz6A-4yslA:
undetectable
4bz6B-4yslA:
undetectable		 4bz6A-4yslA:
23.21
4bz6B-4yslA:
23.21
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.
5edu MALTOSE-BINDING
PERIPLASMIC PROTEIN,
HISTONE DEACETYLASE
6 CHIMERA

(Escherichia
coli;
Homo sapiens) 		no annotation 5 HIS B 610
HIS B 611
ASP B 649
ASP B 742
GLY B 740
 TSN  B2501 (-3.8A)
TSN  B2501 (-3.9A)
ZN  B2502 (-2.2A)
ZN  B2502 ( 2.7A)
None
 1.33A 4bz6A-5eduB:
40.9
4bz6B-5eduB:
40.8		 4bz6A-5eduB:
19.03
4bz6B-5eduB:
19.03
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5edu MALTOSE-BINDING
PERIPLASMIC PROTEIN,
HISTONE DEACETYLASE
6 CHIMERA

(Escherichia
coli;
Homo sapiens) 		no annotation 9 HIS B 610
HIS B 611
ASP B 649
HIS B 651
PHE B 680
ASP B 742
PRO B 748
GLY B 780
TYR B 782
 TSN  B2501 (-3.8A)
TSN  B2501 (-3.9A)
ZN  B2502 (-2.2A)
ZN  B2502 (-3.2A)
TSN  B2501 (-3.7A)
ZN  B2502 ( 2.7A)
None
TSN  B2501 ( 4.0A)
TSN  B2501 (-4.2A)
 0.41A 4bz6A-5eduB:
40.9
4bz6B-5eduB:
40.8		 4bz6A-5eduB:
19.03
4bz6B-5eduB:
19.03
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5edu MALTOSE-BINDING
PERIPLASMIC PROTEIN,
HISTONE DEACETYLASE
6 CHIMERA

(Escherichia
coli;
Homo sapiens) 		no annotation 5 HIS B 610
HIS B 651
ASP B 742
GLY B 781
TYR B 782
 TSN  B2501 (-3.8A)
ZN  B2502 (-3.2A)
ZN  B2502 ( 2.7A)
None
TSN  B2501 (-4.2A)
 1.23A 4bz6A-5eduB:
40.9
4bz6B-5eduB:
40.8		 4bz6A-5eduB:
19.03
4bz6B-5eduB:
19.03
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5edu MALTOSE-BINDING
PERIPLASMIC PROTEIN,
HISTONE DEACETYLASE
6 CHIMERA

(Escherichia
coli;
Homo sapiens) 		no annotation 6 HIS B 611
HIS B 651
ASP B 742
PRO B 748
GLY B 780
TYR B 782
 TSN  B2501 (-3.9A)
ZN  B2502 (-3.2A)
ZN  B2502 ( 2.7A)
None
TSN  B2501 ( 4.0A)
TSN  B2501 (-4.2A)
 1.23A 4bz6A-5eduB:
40.9
4bz6B-5eduB:
40.8		 4bz6A-5eduB:
19.03
4bz6B-5eduB:
19.03
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5eef HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		5 HIS A 192
HIS A 193
ASP A 230
ASP A 323
GLY A 321
 TSN  A2002 (-3.9A)
TSN  A2002 (-3.9A)
ZN  A2001 (-2.3A)
ZN  A2001 ( 2.7A)
None
 1.29A 4bz6A-5eefA:
40.4
4bz6B-5eefA:
40.5		 4bz6A-5eefA:
27.59
4bz6B-5eefA:
27.59
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.
5eef HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		8 HIS A 192
HIS A 193
ASP A 230
HIS A 232
ASP A 323
PRO A 329
GLY A 361
TYR A 363
 TSN  A2002 (-3.9A)
TSN  A2002 (-3.9A)
ZN  A2001 (-2.3A)
ZN  A2001 (-3.1A)
ZN  A2001 ( 2.7A)
None
TSN  A2002 ( 3.8A)
TSN  A2002 (-4.3A)
 0.33A 4bz6A-5eefA:
40.4
4bz6B-5eefA:
40.5		 4bz6A-5eefA:
27.59
4bz6B-5eefA:
27.59
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.
5eef HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		6 HIS A 193
HIS A 232
ASP A 323
PRO A 329
GLY A 361
TYR A 363
 TSN  A2002 (-3.9A)
ZN  A2001 (-3.1A)
ZN  A2001 ( 2.7A)
None
TSN  A2002 ( 3.8A)
TSN  A2002 (-4.3A)
 1.15A 4bz6A-5eefA:
40.4
4bz6B-5eefA:
40.5		 4bz6A-5eefA:
27.59
4bz6B-5eefA:
27.59
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.
5efn HDAC6 PROTEIN

(Danio rerio) 		no annotation 8 HIS B 573
ASP B 612
HIS B 614
PHE B 643
ASP B 705
PRO B 711
GLY B 743
TYR B 745
 None
ZN  B 801 ( 2.1A)
ZN  B 801 ( 3.2A)
None
ZN  B 801 (-2.6A)
None
ZN  B 801 ( 4.1A)
None
 0.52A 4bz6A-5efnB:
40.8
4bz6B-5efnB:
40.6		 4bz6A-5efnB:
26.07
4bz6B-5efnB:
26.07
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.
5efn HDAC6 PROTEIN

(Danio rerio) 		no annotation 5 HIS B 573
HIS B 614
ASP B 705
GLY B 744
TYR B 745
 None
ZN  B 801 ( 3.2A)
ZN  B 801 (-2.6A)
None
None
 1.20A 4bz6A-5efnB:
40.8
4bz6B-5efnB:
40.6		 4bz6A-5efnB:
26.07
4bz6B-5efnB:
26.07
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.
5efn HDAC6 PROTEIN

(Danio rerio) 		no annotation 6 HIS B 573
HIS B 614
ASP B 705
PRO B 711
GLY B 743
TYR B 745
 None
ZN  B 801 ( 3.2A)
ZN  B 801 (-2.6A)
None
ZN  B 801 ( 4.1A)
None
 1.11A 4bz6A-5efnB:
40.8
4bz6B-5efnB:
40.6		 4bz6A-5efnB:
26.07
4bz6B-5efnB:
26.07
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.
5g0h HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		9 HIS A 573
HIS A 574
ASP A 612
HIS A 614
PHE A 643
ASP A 705
PRO A 711
GLY A 743
TYR A 745
 E1Z  A1801 (-3.9A)
E1Z  A1801 (-3.8A)
ZN  A1804 (-2.1A)
ZN  A1804 (-3.2A)
E1Z  A1801 (-3.6A)
ZN  A1804 ( 2.5A)
None
ZN  A1804 ( 4.2A)
E1Z  A1801 (-4.4A)
 0.59A 4bz6A-5g0hA:
40.8
4bz6B-5g0hA:
40.5		 4bz6A-5g0hA:
21.36
4bz6B-5g0hA:
21.36
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.
5g0h HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		5 HIS A 573
HIS A 574
HIS A 614
ASP A 705
GLY A 703
 E1Z  A1801 (-3.9A)
E1Z  A1801 (-3.8A)
ZN  A1804 (-3.2A)
ZN  A1804 ( 2.5A)
None
 1.24A 4bz6A-5g0hA:
40.8
4bz6B-5g0hA:
40.5		 4bz6A-5g0hA:
21.36
4bz6B-5g0hA:
21.36
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.
5g0h HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		5 HIS A 573
HIS A 614
ASP A 705
GLY A 744
TYR A 745
 E1Z  A1801 (-3.9A)
ZN  A1804 (-3.2A)
ZN  A1804 ( 2.5A)
None
E1Z  A1801 (-4.4A)
 1.21A 4bz6A-5g0hA:
40.8
4bz6B-5g0hA:
40.5		 4bz6A-5g0hA:
21.36
4bz6B-5g0hA:
21.36
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.
5g0h HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		6 HIS A 574
HIS A 614
ASP A 705
PRO A 711
GLY A 743
TYR A 745
 E1Z  A1801 (-3.8A)
ZN  A1804 (-3.2A)
ZN  A1804 ( 2.5A)
None
ZN  A1804 ( 4.2A)
E1Z  A1801 (-4.4A)
 1.41A 4bz6A-5g0hA:
40.8
4bz6B-5g0hA:
40.5		 4bz6A-5g0hA:
21.36
4bz6B-5g0hA:
21.36
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.
5g0h HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		5 HIS A 614
PHE A 643
ASP A 705
GLY A 744
TYR A 745
 ZN  A1804 (-3.2A)
E1Z  A1801 (-3.6A)
ZN  A1804 ( 2.5A)
None
E1Z  A1801 (-4.4A)
 1.34A 4bz6A-5g0hA:
40.8
4bz6B-5g0hA:
40.5		 4bz6A-5g0hA:
21.36
4bz6B-5g0hA:
21.36
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.
5g10 HDAH

(Pseudomonas
aeruginosa) 		PF00850
(Hist_deacetyl) 		9 HIS A 143
HIS A 144
ASP A 181
HIS A 183
PHE A 209
ASP A 269
PRO A 275
GLY A 311
TYR A 313
 6DK  A1375 (-4.1A)
6DK  A1375 (-3.9A)
ZN  A1372 (-2.0A)
ZN  A1372 (-3.2A)
6DK  A1375 ( 4.0A)
ZN  A1372 ( 2.5A)
None
6DK  A1375 (-3.3A)
6DK  A1375 (-4.4A)
 0.65A 4bz6A-5g10A:
40.2
4bz6B-5g10A:
40.3		 4bz6A-5g10A:
24.05
4bz6B-5g10A:
24.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5g10 HDAH

(Pseudomonas
aeruginosa) 		PF00850
(Hist_deacetyl) 		5 HIS A 143
HIS A 144
HIS A 183
ASP A 269
GLY A 267
 6DK  A1375 (-4.1A)
6DK  A1375 (-3.9A)
ZN  A1372 (-3.2A)
ZN  A1372 ( 2.5A)
None
 1.25A 4bz6A-5g10A:
40.2
4bz6B-5g10A:
40.3		 4bz6A-5g10A:
24.05
4bz6B-5g10A:
24.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5i3a TYROSINASE

(Bacillus
megaterium) 		PF00264
(Tyrosinase) 		5 HIS A 208
HIS A 204
HIS A  60
PHE A  65
PRO A 268
 HQE  A 303 ( 3.0A)
ZN  A 302 ( 3.4A)
ZN  A 301 ( 3.2A)
None
None
 1.33A 4bz6A-5i3aA:
undetectable
4bz6B-5i3aA:
undetectable		 4bz6A-5i3aA:
18.16
4bz6B-5i3aA:
18.16
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ji5 BUPHA.10154.A.B1

(Paraburkholderia
phymatum) 		PF00850
(Hist_deacetyl) 		7 HIS A 125
HIS A 126
ASP A 163
HIS A 165
ASP A 244
GLY A 286
TYR A 288
 None
EDO  A 403 (-4.2A)
ZN  A 401 ( 2.2A)
ZN  A 401 (-3.1A)
ZN  A 401 (-2.5A)
ZN  A 401 ( 4.2A)
None
 0.27A 4bz6A-5ji5A:
36.7
4bz6B-5ji5A:
36.6		 4bz6A-5ji5A:
23.27
4bz6B-5ji5A:
23.27
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.
5mew LACCASE 2

(Steccherinum
murashkinskyi) 		PF00394
(Cu-oxidase)
PF07731
(Cu-oxidase_2)
PF07732
(Cu-oxidase_3) 		5 HIS A 110
HIS A  65
ASP A  78
PRO A 448
GLY A  79
 CU  A 502 (-3.1A)
CU  A 503 (-3.1A)
None
None
None
 1.45A 4bz6A-5mewA:
undetectable
4bz6B-5mewA:
undetectable		 4bz6A-5mewA:
21.40
4bz6B-5mewA:
21.40
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.
5nhb XYLOSE ISOMERASE

(Piromyces sp.
E2) 		no annotation 5 HIS A  51
ASP A 310
ASP A 308
PRO A 236
HIS A 272
 None
FE2  A 502 ( 3.9A)
FE2  A 502 (-3.2A)
None
FE2  A 502 (-3.6A)
 1.40A 4bz6A-5nhbA:
undetectable
4bz6B-5nhbA:
undetectable		 4bz6A-5nhbA:
20.70
4bz6B-5nhbA:
20.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5td7 ZGC:55652

(Danio rerio) 		PF00850
(Hist_deacetyl) 		7 HIS A 136
HIS A 137
ASP A 174
HIS A 176
ASP A 267
PRO A 273
GLY A 305
 FKS  A 711 (-4.0A)
FKS  A 711 (-3.5A)
ZN  A 701 (-1.9A)
ZN  A 701 (-3.3A)
ZN  A 701 ( 2.6A)
None
FKS  A 711 (-3.2A)
 0.49A 4bz6A-5td7A:
40.1
4bz6B-5td7A:
40.1		 4bz6A-5td7A:
22.21
4bz6B-5td7A:
22.21
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.
5td7 ZGC:55652

(Danio rerio) 		PF00850
(Hist_deacetyl) 		5 HIS A 136
HIS A 137
HIS A 176
ASP A 267
GLY A 265
 FKS  A 711 (-4.0A)
FKS  A 711 (-3.5A)
ZN  A 701 (-3.3A)
ZN  A 701 ( 2.6A)
None
 1.21A 4bz6A-5td7A:
40.1
4bz6B-5td7A:
40.1		 4bz6A-5td7A:
22.21
4bz6B-5td7A:
22.21
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.
5ve3 BPPRF

(Paraburkholderia
phytofirmans) 		no annotation 5 HIS B  58
HIS B  60
ASP B 133
HIS B 174
GLY B 132
 FE  B 500 (-3.3A)
None
FE  B 500 (-3.1A)
None
None
 1.43A 4bz6A-5ve3B:
undetectable
4bz6B-5ve3B:
undetectable		 4bz6A-5ve3B:
23.08
4bz6B-5ve3B:
23.08
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5vi6 HISTONE DEACETYLASE
8

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		9 HIS A 142
HIS A 143
ASP A 178
HIS A 180
PHE A 208
ASP A 267
PRO A 273
GLY A 304
TYR A 306
 None
EDO  A 410 (-4.4A)
ZN  A 401 ( 2.3A)
ZN  A 401 ( 3.1A)
EDO  A 410 ( 3.7A)
ZN  A 401 (-2.4A)
EDO  A 407 ( 3.6A)
ZN  A 401 ( 4.2A)
EDO  A 407 ( 3.3A)
 0.32A 4bz6A-5vi6A:
54.1
4bz6B-5vi6A:
54.0		 4bz6A-5vi6A:
38.60
4bz6B-5vi6A:
38.60
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5vi6 HISTONE DEACETYLASE
8

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		6 HIS A 142
HIS A 180
ASP A 267
PRO A 273
GLY A 304
TYR A 306
 None
ZN  A 401 ( 3.1A)
ZN  A 401 (-2.4A)
EDO  A 407 ( 3.6A)
ZN  A 401 ( 4.2A)
EDO  A 407 ( 3.3A)
 1.04A 4bz6A-5vi6A:
54.1
4bz6B-5vi6A:
54.0		 4bz6A-5vi6A:
38.60
4bz6B-5vi6A:
38.60