SIMILAR PATTERNS OF AMINO ACIDS FOR 3JWQ_B_VIAB901_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.
1dk8 AXIN

(Homo sapiens) 		PF00615
(RGS) 		5 TYR A 185
LEU A 143
ALA A 157
VAL A 193
THR A 234
 None
 1.42A 3jwqB-1dk8A:
2.2
3jwqC-1dk8A:
undetectable		 3jwqB-1dk8A:
21.80
3jwqC-1dk8A:
21.80
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.
1gpe PROTEIN (GLUCOSE
OXIDASE)

(Penicillium
amagasakiense) 		PF00732
(GMC_oxred_N)
PF05199
(GMC_oxred_C) 		5 HIS A 563
ALA A 413
VAL A 353
LEU A 193
THR A 336
 FAD  A 600 (-4.4A)
None
None
None
None
 1.28A 3jwqB-1gpeA:
undetectable
3jwqC-1gpeA:
undetectable		 3jwqB-1gpeA:
17.94
3jwqC-1gpeA:
17.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1soj CGMP-INHIBITED
3',5'-CYCLIC
PHOSPHODIESTERASE B

(Homo sapiens) 		PF00233
(PDEase_I) 		6 TYR A 736
HIS A 737
LEU A 895
LEU A 984
GLN A 988
PHE A 991
 IBM  A2111 (-4.5A)
IBM  A2111 ( 4.8A)
None
None
IBM  A2111 (-3.3A)
IBM  A2111 (-3.6A)
 0.66A 3jwqB-1sojA:
37.3
3jwqC-1sojA:
37.3		 3jwqB-1sojA:
24.24
3jwqC-1sojA:
24.24
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ued P450 MONOOXYGENASE

(Amycolatopsis
orientalis) 		PF00067
(p450) 		5 ASN A  23
LEU A 289
ALA A 153
VAL A 402
LEU A 380
 None
 1.38A 3jwqB-1uedA:
undetectable
3jwqC-1uedA:
undetectable		 3jwqB-1uedA:
19.57
3jwqC-1uedA:
19.57
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.
1z8l GLUTAMATE
CARBOXYPEPTIDASE II

(Homo sapiens) 		PF02225
(PA)
PF04253
(TFR_dimer)
PF04389
(Peptidase_M28) 		6 TYR A 692
HIS A 689
LEU A 671
LEU A 632
PHE A 639
THR A 745
 None
 1.47A 3jwqB-1z8lA:
2.7
3jwqC-1z8lA:
undetectable		 3jwqB-1z8lA:
18.08
3jwqC-1z8lA:
18.08
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.
1zkl HIGH-AFFINITY
CAMP-SPECIFIC
3',5'-CYCLIC
PHOSPHODIESTERASE 7A

(Homo sapiens) 		PF00233
(PDEase_I) 		6 TYR A 211
HIS A 212
ASN A 260
VAL A 380
GLN A 413
PHE A 416
 IBM  A 503 (-4.6A)
None
None
IBM  A 503 (-4.7A)
IBM  A 503 (-3.0A)
IBM  A 503 (-3.4A)
 0.82A 3jwqB-1zklA:
37.8
3jwqC-1zklA:
38.0		 3jwqB-1zklA:
27.69
3jwqC-1zklA:
27.69
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.
2bnh RIBONUCLEASE
INHIBITOR

(Sus scrofa) 		PF13516
(LRR_6) 		5 ASN A 346
LEU A 372
ALA A 359
VAL A 328
LEU A 303
 None
 1.37A 3jwqB-2bnhA:
undetectable
3jwqC-2bnhA:
undetectable		 3jwqB-2bnhA:
21.89
3jwqC-2bnhA:
21.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2fr1 ERYTHROMYCIN
SYNTHASE, ERYAI

(Saccharopolyspora
erythraea) 		PF08659
(KR) 		5 LEU A1877
ALA A1690
LEU A1746
PHE A1750
THR A1835
 None
 1.48A 3jwqB-2fr1A:
undetectable
3jwqC-2fr1A:
undetectable		 3jwqB-2fr1A:
21.59
3jwqC-2fr1A:
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.
2iht CARBOXYETHYLARGININE
SYNTHASE

(Streptomyces
clavuligerus) 		PF00205
(TPP_enzyme_M)
PF02775
(TPP_enzyme_C)
PF02776
(TPP_enzyme_N) 		5 HIS A  25
ASN A 185
ALA A  76
VAL A 149
LEU A 168
 None
 1.47A 3jwqB-2ihtA:
undetectable
3jwqC-2ihtA:
undetectable		 3jwqB-2ihtA:
20.34
3jwqC-2ihtA:
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.
2l6f FOCAL ADHESION
KINASE 1, LINKER1,
PAXILLIN, LINKER2,
PAXILLIN

(Gallus gallus;
unidentified) 		PF03535
(Paxillin)
PF03623
(Focal_AT) 		5 LEU A  21
ALA A  76
VAL A  58
LEU A  65
THR A  19
 None
 1.43A 3jwqB-2l6fA:
3.1
3jwqC-2l6fA:
undetectable		 3jwqB-2l6fA:
18.07
3jwqC-2l6fA:
18.07
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.
2qyk CYCLIC AMP-SPECIFIC
PHOSPHODIESTERASE
HSPDE4A10

(Homo sapiens) 		PF00233
(PDEase_I) 		5 TYR A 371
HIS A 372
MET A 569
GLN A 581
PHE A 584
 NPV  A   3 (-4.4A)
NPV  A   3 (-4.6A)
NPV  A   3 (-3.1A)
NPV  A   3 (-3.1A)
NPV  A   3 (-3.3A)
 0.75A 3jwqB-2qykA:
39.1
3jwqC-2qykA:
39.2		 3jwqB-2qykA:
29.07
3jwqC-2qykA:
29.07
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2r8q CLASS I
PHOSPHODIESTERASE
PDEB1

(Leishmania
major) 		PF00233
(PDEase_I) 		6 HIS A 681
ASN A 729
VAL A 853
MET A 874
GLN A 887
PHE A 890
 IBM  A   3 ( 4.8A)
None
IBM  A   3 ( 4.8A)
IBM  A   3 ( 3.8A)
IBM  A   3 (-3.3A)
IBM  A   3 (-3.6A)
 0.83A 3jwqB-2r8qA:
40.5
3jwqC-2r8qA:
40.3		 3jwqB-2r8qA:
31.58
3jwqC-2r8qA:
31.58
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2r8q CLASS I
PHOSPHODIESTERASE
PDEB1

(Leishmania
major) 		PF00233
(PDEase_I) 		6 TYR A 680
HIS A 681
VAL A 853
LEU A 883
GLN A 887
PHE A 890
 IBM  A   3 ( 4.7A)
IBM  A   3 ( 4.8A)
IBM  A   3 ( 4.8A)
None
IBM  A   3 (-3.3A)
IBM  A   3 (-3.6A)
 0.76A 3jwqB-2r8qA:
40.5
3jwqC-2r8qA:
40.3		 3jwqB-2r8qA:
31.58
3jwqC-2r8qA:
31.58
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2r8q CLASS I
PHOSPHODIESTERASE
PDEB1

(Leishmania
major) 		PF00233
(PDEase_I) 		6 TYR A 680
HIS A 681
VAL A 853
MET A 874
GLN A 887
PHE A 890
 IBM  A   3 ( 4.7A)
IBM  A   3 ( 4.8A)
IBM  A   3 ( 4.8A)
IBM  A   3 ( 3.8A)
IBM  A   3 (-3.3A)
IBM  A   3 (-3.6A)
 0.67A 3jwqB-2r8qA:
40.5
3jwqC-2r8qA:
40.3		 3jwqB-2r8qA:
31.58
3jwqC-2r8qA:
31.58
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.
2rnn E3 SUMO-PROTEIN
LIGASE SIZ1

(Saccharomyces
cerevisiae) 		PF02037
(SAP) 		5 TYR A 101
ALA A  84
VAL A  49
LEU A  60
PHE A  67
 None
 1.36A 3jwqB-2rnnA:
undetectable
3jwqC-2rnnA:
undetectable		 3jwqB-2rnnA:
15.96
3jwqC-2rnnA:
15.96
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3b2r CGMP-SPECIFIC
3',5'-CYCLIC
PHOSPHODIESTERASE

(Homo sapiens) 		PF00233
(PDEase_I) 		7 TYR A 612
HIS A 613
LEU A 725
ALA A 767
VAL A 782
GLN A 817
PHE A 820
 VDN  A   1 (-4.8A)
VDN  A   1 (-4.3A)
None
VDN  A   1 ( 3.8A)
VDN  A   1 ( 4.7A)
VDN  A   1 (-3.0A)
VDN  A   1 (-3.6A)
 0.40A 3jwqB-3b2rA:
44.9
3jwqC-3b2rA:
44.9		 3jwqB-3b2rA:
93.33
3jwqC-3b2rA:
93.33
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3bjc CGMP-SPECIFIC
3',5'-CYCLIC
PHOSPHODIESTERASE

(Homo sapiens) 		PF00233
(PDEase_I) 		6 TYR A 612
HIS A 613
ASN A 661
ALA A 767
VAL A 782
GLN A 817
 None
MG  A 877 (-4.4A)
None
WAN  A 901 ( 3.9A)
WAN  A 901 ( 4.9A)
WAN  A 901 (-3.1A)
 1.39A 3jwqB-3bjcA:
47.6
3jwqC-3bjcA:
47.4		 3jwqB-3bjcA:
35.69
3jwqC-3bjcA:
35.69
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3bjc CGMP-SPECIFIC
3',5'-CYCLIC
PHOSPHODIESTERASE

(Homo sapiens) 		PF00233
(PDEase_I) 		7 TYR A 612
HIS A 613
LEU A 725
ALA A 767
VAL A 782
GLN A 817
PHE A 820
 None
MG  A 877 (-4.4A)
None
WAN  A 901 ( 3.9A)
WAN  A 901 ( 4.9A)
WAN  A 901 (-3.1A)
WAN  A 901 (-3.7A)
 0.38A 3jwqB-3bjcA:
47.6
3jwqC-3bjcA:
47.4		 3jwqB-3bjcA:
35.69
3jwqC-3bjcA:
35.69
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.
3fed GLUTAMATE
CARBOXYPEPTIDASE III

(Homo sapiens) 		PF02225
(PA)
PF04253
(TFR_dimer)
PF04389
(Peptidase_M28) 		5 HIS A 679
LEU A 661
ALA A 593
LEU A 622
PHE A 629
 None
 1.15A 3jwqB-3fedA:
undetectable
3jwqC-3fedA:
undetectable		 3jwqB-3fedA:
17.98
3jwqC-3fedA:
17.98
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.
3fed GLUTAMATE
CARBOXYPEPTIDASE III

(Homo sapiens) 		PF02225
(PA)
PF04253
(TFR_dimer)
PF04389
(Peptidase_M28) 		5 HIS A 679
LEU A 661
ALA A 593
PHE A 629
THR A 735
 None
 1.24A 3jwqB-3fedA:
undetectable
3jwqC-3fedA:
undetectable		 3jwqB-3fedA:
17.98
3jwqC-3fedA:
17.98
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.
3g9q FERRICHROME-BINDING
PROTEIN

(Bacillus
subtilis) 		PF01497
(Peripla_BP_2) 		6 LEU A 118
ALA A  65
VAL A 141
LEU A 146
GLN A 151
THR A 159
 None
 1.50A 3jwqB-3g9qA:
undetectable
3jwqC-3g9qA:
undetectable		 3jwqB-3g9qA:
18.96
3jwqC-3g9qA:
18.96
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.
3gaz ALCOHOL
DEHYDROGENASE
SUPERFAMILY PROTEIN

(Novosphingobium
aromaticivorans) 		PF00107
(ADH_zinc_N)
PF08240
(ADH_N) 		5 ASN A 275
ALA A  56
VAL A  98
LEU A 133
PHE A 267
 None
 1.29A 3jwqB-3gazA:
undetectable
3jwqC-3gazA:
undetectable		 3jwqB-3gazA:
19.15
3jwqC-3gazA:
19.15
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.
3gg4 GLYCEROL KINASE

(Yersinia
pseudotuberculosis) 		PF00370
(FGGY_N)
PF02782
(FGGY_C) 		5 LEU A 233
ALA A  58
LEU A 165
PHE A  78
THR A 174
 None
 1.33A 3jwqB-3gg4A:
undetectable
3jwqC-3gg4A:
undetectable		 3jwqB-3gg4A:
20.80
3jwqC-3gg4A:
20.80
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.
3ibj CGMP-DEPENDENT
3',5'-CYCLIC
PHOSPHODIESTERASE

(Homo sapiens) 		PF00233
(PDEase_I)
PF01590
(GAF)
PF13185
(GAF_2) 		5 TYR A 655
HIS A 656
LEU A 770
GLN A 859
PHE A 862
 None
 0.68A 3jwqB-3ibjA:
38.5
3jwqC-3ibjA:
38.4		 3jwqB-3ibjA:
21.08
3jwqC-3ibjA:
21.08
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.
3ivu HOMOCITRATE
SYNTHASE,
MITOCHONDRIAL

(Schizosaccharomyces
pombe) 		PF00682
(HMGL-like) 		5 ASN A 227
LEU A 266
ALA A 242
VAL A 206
THR A 249
 None
 1.49A 3jwqB-3ivuA:
undetectable
3jwqC-3ivuA:
undetectable		 3jwqB-3ivuA:
20.59
3jwqC-3ivuA:
20.59
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3m1y PHOSPHOSERINE
PHOSPHATASE (SERB)

(Helicobacter
pylori) 		PF00702
(Hydrolase) 		5 ASN A 167
LEU A  50
ALA A  23
LEU A  72
PHE A  99
 CL  A 302 (-4.4A)
None
None
None
None
 1.22A 3jwqB-3m1yA:
undetectable
3jwqC-3m1yA:
undetectable		 3jwqB-3m1yA:
22.36
3jwqC-3m1yA:
22.36
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.
3o5a PERIPLASMIC NITRATE
REDUCTASE

(Cupriavidus
necator) 		PF00384
(Molybdopterin)
PF01568
(Molydop_binding)
PF04879
(Molybdop_Fe4S4) 		5 ASN A 358
LEU A 381
ALA A 179
LEU A 329
THR A 345
 None
None
None
None
MGD  A1804 (-3.7A)
 1.46A 3jwqB-3o5aA:
undetectable
3jwqC-3o5aA:
undetectable		 3jwqB-3o5aA:
17.08
3jwqC-3o5aA:
17.08
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.
3pop GILR OXIDASE

(Streptomyces
griseoflavus) 		PF01565
(FAD_binding_4)
PF08031
(BBE) 		5 LEU A 355
ALA A 344
VAL A 373
LEU A 420
PHE A 427
 None
 1.44A 3jwqB-3popA:
undetectable
3jwqC-3popA:
undetectable		 3jwqB-3popA:
20.85
3jwqC-3popA:
20.85
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.
3qdf 2-HYDROXYHEPTA-2,4-D
IENE-1,7-DIOATE
ISOMERASE

(Mycobacterium
marinum) 		PF01557
(FAA_hydrolase)
PF10370
(DUF2437) 		5 LEU A 255
ALA A  97
VAL A 149
LEU A 107
THR A 256
 None
 1.24A 3jwqB-3qdfA:
undetectable
3jwqC-3qdfA:
undetectable		 3jwqB-3qdfA:
20.65
3jwqC-3qdfA:
20.65
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.
3sl5 CAMP-SPECIFIC
3',5'-CYCLIC
PHOSPHODIESTERASE 4D

(Homo sapiens) 		PF00233
(PDEase_I) 		5 TYR A 159
HIS A 160
MET A 357
GLN A 369
PHE A 372
 TYR  A 159 (-1.3A)
HIS  A 160 ( 1.0A)
MET  A 357 (-0.0A)
GLN  A 369 (-0.6A)
PHE  A 372 (-1.3A)
 0.94A 3jwqB-3sl5A:
39.0
3jwqC-3sl5A:
39.2		 3jwqB-3sl5A:
28.41
3jwqC-3sl5A:
28.41
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.
3te7 RIBOSYLDIHYDRONICOTI
NAMIDE DEHYDROGENASE
[QUINONE]

(Homo sapiens) 		PF02525
(Flavodoxin_2) 		5 LEU A 120
ALA A  94
LEU A 184
PHE A 181
THR A 175
 None
 1.42A 3jwqB-3te7A:
undetectable
3jwqC-3te7A:
undetectable		 3jwqB-3te7A:
22.02
3jwqC-3te7A:
22.02
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ui7 CAMP AND
CAMP-INHIBITED CGMP
3',5'-CYCLIC
PHOSPHODIESTERASE
10A

(Homo sapiens) 		PF00233
(PDEase_I) 		6 TYR A 524
HIS A 525
LEU A 635
MET A 713
GLN A 726
PHE A 729
 C1L  A   1 ( 4.8A)
C1L  A   1 (-4.1A)
None
C1L  A   1 (-3.7A)
C1L  A   1 (-2.9A)
C1L  A   1 (-3.5A)
 0.77A 3jwqB-3ui7A:
44.0
3jwqC-3ui7A:
44.0		 3jwqB-3ui7A:
42.11
3jwqC-3ui7A:
42.11
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ulv FAB12 HEAVY CHAIN

(Homo sapiens) 		PF07654
(C1-set)
PF07686
(V-set) 		5 TYR D 154
HIS D 209
LEU D 117
ALA D 177
THR D  94
 None
 1.21A 3jwqB-3ulvD:
undetectable
3jwqC-3ulvD:
undetectable		 3jwqB-3ulvD:
19.17
3jwqC-3ulvD:
19.17
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.
3v94 CYCLIC NUCLEOTIDE
SPECIFIC
PHOSPHODIESTERASE

(Trypanosoma
cruzi) 		PF00233
(PDEase_I) 		5 TYR A 367
HIS A 368
ALA A 524
GLN A 570
PHE A 573
 WYQ  A 701 (-4.5A)
None
None
WYQ  A 701 (-3.3A)
WYQ  A 701 (-3.4A)
 0.71A 3jwqB-3v94A:
36.9
3jwqC-3v94A:
37.0		 3jwqB-3v94A:
27.67
3jwqC-3v94A:
27.67
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.
4atw ALPHA-L-ARABINOFURAN
OSIDASE DOMAIN
PROTEIN

(Thermotoga
maritima) 		PF06964
(Alpha-L-AF_C) 		5 TYR A 297
ALA A 325
VAL A 346
LEU A 309
THR A 249
 None
 1.41A 3jwqB-4atwA:
undetectable
3jwqC-4atwA:
undetectable		 3jwqB-4atwA:
21.16
3jwqC-4atwA:
21.16
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4bqi ALPHA-GLUCAN
PHOSPHORYLASE 2,
CYTOSOLIC

(Arabidopsis
thaliana) 		PF00343
(Phosphorylase) 		5 TYR A 111
ASN A 100
LEU A  66
ALA A  24
THR A 242
 None
 1.36A 3jwqB-4bqiA:
undetectable
3jwqC-4bqiA:
undetectable		 3jwqB-4bqiA:
17.47
3jwqC-4bqiA:
17.47
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4cuk D-LACTATE
DEHYDROGENASE

(Salmonella
enterica) 		PF00389
(2-Hacid_dh)
PF02826
(2-Hacid_dh_C) 		5 TYR A   6
ASN A  81
LEU A  61
ALA A  42
LEU A 315
 None
 1.43A 3jwqB-4cukA:
undetectable
3jwqC-4cukA:
undetectable		 3jwqB-4cukA:
24.32
3jwqC-4cukA:
24.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4f0s 5-METHYLTHIOADENOSIN
E/S-ADENOSYLHOMOCYST
EINE DEAMINASE

(Chromobacterium
violaceum) 		PF01979
(Amidohydro_1) 		5 HIS A  70
ASN A 282
LEU A  87
LEU A 242
THR A 223
 None
None
NOS  A 501 (-4.8A)
None
None
 1.35A 3jwqB-4f0sA:
undetectable
3jwqC-4f0sA:
undetectable		 3jwqB-4f0sA:
21.12
3jwqC-4f0sA:
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.
4fze N26_I1 FAB HEAVY
CHAIN

(Homo sapiens) 		PF07654
(C1-set)
PF07686
(V-set) 		5 TYR H 145
HIS H 200
LEU H 108
ALA H 168
THR H  87
 None
 1.11A 3jwqB-4fzeH:
undetectable
3jwqC-4fzeH:
undetectable		 3jwqB-4fzeH:
19.77
3jwqC-4fzeH:
19.77
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4htz CGMP-DEPENDENT
3',5'-CYCLIC
PHOSPHODIESTERASE

(Homo sapiens) 		PF00233
(PDEase_I) 		7 TYR A 655
HIS A 656
ASN A 704
LEU A 770
MET A 847
GLN A 859
PHE A 862
 None
 0.80A 3jwqB-4htzA:
44.1
3jwqC-4htzA:
44.2		 3jwqB-4htzA:
35.54
3jwqC-4htzA:
35.54
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4i15 CLASS 1
PHOSPHODIESTERASE
PDEB1

(Trypanosoma
brucei) 		PF00233
(PDEase_I) 		5 HIS A 669
ASN A 717
VAL A 840
MET A 861
PHE A 877
 None
 0.73A 3jwqB-4i15A:
39.5
3jwqC-4i15A:
39.3		 3jwqB-4i15A:
32.96
3jwqC-4i15A:
32.96
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4i15 CLASS 1
PHOSPHODIESTERASE
PDEB1

(Trypanosoma
brucei) 		PF00233
(PDEase_I) 		6 TYR A 668
HIS A 669
VAL A 840
LEU A 870
GLN A 874
PHE A 877
 None
 0.76A 3jwqB-4i15A:
39.5
3jwqC-4i15A:
39.3		 3jwqB-4i15A:
32.96
3jwqC-4i15A:
32.96
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4i15 CLASS 1
PHOSPHODIESTERASE
PDEB1

(Trypanosoma
brucei) 		PF00233
(PDEase_I) 		6 TYR A 668
HIS A 669
VAL A 840
MET A 861
GLN A 874
PHE A 877
 None
 0.73A 3jwqB-4i15A:
39.5
3jwqC-4i15A:
39.3		 3jwqB-4i15A:
32.96
3jwqC-4i15A:
32.96
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.
4kte GE148 HEAVY CHAIN
FAB

(Macaca mulatta) 		PF07654
(C1-set)
PF07686
(V-set) 		5 TYR H 145
HIS H 200
LEU H 108
ALA H 168
THR H  87
 None
 1.13A 3jwqB-4kteH:
undetectable
3jwqC-4kteH:
undetectable		 3jwqB-4kteH:
19.06
3jwqC-4kteH:
19.06
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.
4lly MUTATED PERTUZUMAB
FAB HEAVY CHAIN

(Homo sapiens) 		PF07654
(C1-set)
PF07686
(V-set) 		5 TYR A 151
HIS A 206
LEU A 114
ALA A 174
THR A  91
 None
 1.20A 3jwqB-4llyA:
undetectable
3jwqC-4llyA:
undetectable		 3jwqB-4llyA:
19.96
3jwqC-4llyA:
19.96
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.
4pfz 5-CARBOXYMETHYL-2-HY
DROXYMUCONATE
DELTA-ISOMERASE

(Mycolicibacterium
smegmatis) 		PF01557
(FAA_hydrolase)
PF10370
(DUF2437) 		5 LEU A 270
ALA A 112
VAL A 164
LEU A 122
THR A 271
 None
 1.21A 3jwqB-4pfzA:
undetectable
3jwqC-4pfzA:
undetectable		 3jwqB-4pfzA:
21.62
3jwqC-4pfzA:
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.
4qik ROQUIN-1

(Homo sapiens) 		no annotation 5 ASN A 351
ALA A 291
LEU A 171
GLN A 174
THR A 344
 None
 1.48A 3jwqB-4qikA:
undetectable
3jwqC-4qikA:
undetectable		 3jwqB-4qikA:
23.10
3jwqC-4qikA:
23.10
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.
4qn0 ENDONUCLEASE G,
MITOCHONDRIAL

(Caenorhabditis
elegans) 		PF01223
(Endonuclease_NS) 		5 LEU A 149
ALA A 232
LEU A 210
PHE A 237
THR A 205
 None
 1.47A 3jwqB-4qn0A:
undetectable
3jwqC-4qn0A:
undetectable		 3jwqB-4qn0A:
20.68
3jwqC-4qn0A:
20.68
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.
4qq1 TRANSFERRIN-BINDING
PROTEIN 2

(Neisseria
meningitidis) 		PF01298
(TbpB_B_D)
PF17483
(TbpB_C)
PF17484
(TbpB_A) 		5 LEU A 295
ALA A 324
VAL A 227
LEU A 160
PHE A 270
 None
 1.43A 3jwqB-4qq1A:
undetectable
3jwqC-4qq1A:
undetectable		 3jwqB-4qq1A:
19.78
3jwqC-4qq1A:
19.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4uqg DNA POLYMERASE

(Geobacillus
stearothermophilus) 		PF00476
(DNA_pol_A) 		5 TYR A 654
LEU A 766
ALA A 807
LEU A 616
THR A 765
 None
 1.42A 3jwqB-4uqgA:
3.9
3jwqC-4uqgA:
undetectable		 3jwqB-4uqgA:
19.45
3jwqC-4uqgA:
19.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4uqm URACIL-DNA
GLYCOSYLASE

(Deinococcus
radiodurans) 		PF03167
(UDG) 		5 ASN A  65
LEU A  23
ALA A 166
LEU A  43
PHE A  35
 None
 1.31A 3jwqB-4uqmA:
undetectable
3jwqC-4uqmA:
undetectable		 3jwqB-4uqmA:
22.85
3jwqC-4uqmA:
22.85
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.
4yhp FAB HEAVY CHAIN

(Homo sapiens) 		PF07654
(C1-set)
PF07686
(V-set) 		5 TYR A 153
HIS A 208
LEU A 116
ALA A 176
THR A  91
 None
 1.29A 3jwqB-4yhpA:
undetectable
3jwqC-4yhpA:
undetectable		 3jwqB-4yhpA:
18.26
3jwqC-4yhpA:
18.26
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.
5dur HEAVY CHAIN OF
ANTIBODY 100F4

(Homo sapiens) 		no annotation 5 TYR H 153
HIS H 208
LEU H 116
ALA H 176
THR H  92
 None
 1.21A 3jwqB-5durH:
undetectable
3jwqC-5durH:
undetectable		 3jwqB-5durH:
18.34
3jwqC-5durH:
18.34
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5h2r PHOSPHODIESTERASE

(Trypanosoma
brucei) 		no annotation 6 HIS A 669
ASN A 717
VAL A 841
MET A 862
GLN A 875
PHE A 878
 None
None
LLN  A1003 (-4.6A)
LLN  A1003 (-3.5A)
LLN  A1003 (-3.0A)
LLN  A1003 (-3.8A)
 0.81A 3jwqB-5h2rA:
40.5
3jwqC-5h2rA:
40.3		 3jwqB-5h2rA:
34.86
3jwqC-5h2rA:
34.86
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5h2r PHOSPHODIESTERASE

(Trypanosoma
brucei) 		no annotation 6 TYR A 668
HIS A 669
VAL A 841
LEU A 871
GLN A 875
PHE A 878
 LLN  A1003 ( 4.8A)
None
LLN  A1003 (-4.6A)
LLN  A1003 (-4.9A)
LLN  A1003 (-3.0A)
LLN  A1003 (-3.8A)
 0.69A 3jwqB-5h2rA:
40.5
3jwqC-5h2rA:
40.3		 3jwqB-5h2rA:
34.86
3jwqC-5h2rA:
34.86
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5h2r PHOSPHODIESTERASE

(Trypanosoma
brucei) 		no annotation 6 TYR A 668
HIS A 669
VAL A 841
MET A 862
GLN A 875
PHE A 878
 LLN  A1003 ( 4.8A)
None
LLN  A1003 (-4.6A)
LLN  A1003 (-3.5A)
LLN  A1003 (-3.0A)
LLN  A1003 (-3.8A)
 0.62A 3jwqB-5h2rA:
40.5
3jwqC-5h2rA:
40.3		 3jwqB-5h2rA:
34.86
3jwqC-5h2rA:
34.86
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.
5hbt FAB35, HEAVY CHAIN

(Rattus
norvegicus) 		PF07654
(C1-set)
PF07686
(V-set) 		5 TYR D 152
HIS D 206
LEU D 115
ALA D 175
THR D  90
 None
 1.28A 3jwqB-5hbtD:
undetectable
3jwqC-5hbtD:
undetectable		 3jwqB-5hbtD:
21.83
3jwqC-5hbtD:
21.83
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5m59 PRE-MRNA SPLICING
HELICASE-LIKE
PROTEIN

(Chaetomium
thermophilum) 		PF00270
(DEAD)
PF00271
(Helicase_C)
PF02889
(Sec63) 		5 LEU A1899
ALA A2004
LEU A1957
GLN A1965
THR A1903
 None
 1.49A 3jwqB-5m59A:
2.1
3jwqC-5m59A:
undetectable		 3jwqB-5m59A:
11.05
3jwqC-5m59A:
11.05
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.
5mh5 D-2-HYDROXYACID
DEHYDROGENASE

(Haloferax
mediterranei) 		no annotation 5 HIS A  91
ASN A 305
ALA A  15
VAL A 286
LEU A  25
 7N5  A 413 (-3.8A)
None
7N5  A 413 ( 4.6A)
None
None
 1.40A 3jwqB-5mh5A:
undetectable
3jwqC-5mh5A:
undetectable		 3jwqB-5mh5A:
12.92
3jwqC-5mh5A:
12.92
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.
5mqm GLYCOSYL HYDROLASES
FAMILY 2, SUGAR
BINDING DOMAIN

(Bacteroides
thetaiotaomicron) 		PF17132
(Glyco_hydro_106) 		5 ASN A 573
LEU A 549
ALA A 682
LEU A 706
THR A 688
 None
 1.44A 3jwqB-5mqmA:
undetectable
3jwqC-5mqmA:
undetectable		 3jwqB-5mqmA:
15.66
3jwqC-5mqmA:
15.66
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.
5ohj CAMP-SPECIFIC
3',5'-CYCLIC
PHOSPHODIESTERASE 4B

(Homo sapiens) 		no annotation 5 TYR A 405
HIS A 406
MET A 603
GLN A 615
PHE A 618
 None
None
9VE  A 801 (-3.6A)
9VE  A 801 (-3.2A)
9VE  A 801 (-3.9A)
 0.59A 3jwqB-5ohjA:
39.2
3jwqC-5ohjA:
39.1		 3jwqB-5ohjA:
13.64
3jwqC-5ohjA:
13.64
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.
5tqa DH270.6 FAB HEAVY
CHAIN

(Homo sapiens) 		no annotation 5 TYR H 159
HIS H 214
LEU H 122
ALA H 182
THR H  91
 None
 1.17A 3jwqB-5tqaH:
undetectable
3jwqC-5tqaH:
undetectable		 3jwqB-5tqaH:
18.29
3jwqC-5tqaH:
18.29
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ubz ANTI-HIV1 GP120 MAB
1E12 FAB HEAVY CHAIN

(Homo sapiens) 		no annotation 5 TYR H 144
HIS H 199
LEU H 108
ALA H 167
THR H  87
 None
 1.20A 3jwqB-5ubzH:
undetectable
3jwqC-5ubzH:
undetectable		 3jwqB-5ubzH:
15.81
3jwqC-5ubzH:
15.81
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.
5w6g 6649 ANTIBODY HEAVY
CHAIN

(Homo sapiens) 		no annotation 5 TYR H 157
HIS H 212
LEU H 120
ALA H 180
THR H  92
 None
 1.19A 3jwqB-5w6gH:
undetectable
3jwqC-5w6gH:
undetectable		 3jwqB-5w6gH:
12.12
3jwqC-5w6gH:
12.12
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.
5wh6 CAMP-SPECIFIC
3',5'-CYCLIC
PHOSPHODIESTERASE 4D

(Homo sapiens) 		no annotation 5 TYR A 159
HIS A 160
MET A 357
GLN A 369
PHE A 372
 AKJ  A 601 ( 4.7A)
None
AKJ  A 601 (-3.4A)
AKJ  A 601 (-3.0A)
AKJ  A 601 (-4.1A)
 0.70A 3jwqB-5wh6A:
39.4
3jwqC-5wh6A:
39.4		 3jwqB-5wh6A:
undetectable
3jwqC-5wh6A:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5wix P-47 PROTEIN

(Clostridium
botulinum) 		no annotation 5 ASN A 293
LEU A 295
VAL A 332
PHE A 376
THR A 321
 None
 1.31A 3jwqB-5wixA:
undetectable
3jwqC-5wixA:
undetectable		 3jwqB-5wixA:
20.97
3jwqC-5wixA:
20.97
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.
6bu3 BETA-LACTAMASE

(Escherichia
coli) 		no annotation 5 ASN A 170
ALA A  79
LEU A 190
PHE A 160
THR A 180
 3GK  A 301 (-3.9A)
None
None
None
None
 1.43A 3jwqB-6bu3A:
undetectable
3jwqC-6bu3A:
undetectable		 3jwqB-6bu3A:
18.87
3jwqC-6bu3A:
18.87
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.
6c43 GAMMA-AMINOBUTYRALDE
HYDE DEHYDROGENASE

(Salmonella
enterica) 		no annotation 5 LEU A 364
ALA A 282
LEU A 322
PHE A 273
THR A 348
 None
 1.25A 3jwqB-6c43A:
undetectable
3jwqC-6c43A:
undetectable		 3jwqB-6c43A:
12.42
3jwqC-6c43A:
12.42
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.
6cbj DH270.3 FAB HEAVY
CHAIN

(Homo sapiens) 		no annotation 5 TYR H 159
HIS H 214
LEU H 122
ALA H 182
THR H  91
 None
 1.14A 3jwqB-6cbjH:
undetectable
3jwqC-6cbjH:
undetectable		 3jwqB-6cbjH:
13.01
3jwqC-6cbjH:
13.01
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.
6db7 HUMAN MONOCLONAL
ANTI-HIV-1 GP120 V3
ANTIBODY 1334 FAB
HEAVY CHAIN

(Homo sapiens) 		no annotation 5 TYR H 145
HIS H 200
LEU H 108
ALA H 168
THR H  87
 None
 1.25A 3jwqB-6db7H:
undetectable
3jwqC-6db7H:
undetectable		 3jwqB-6db7H:
12.12
3jwqC-6db7H:
12.12
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.
7fab IGG1-LAMBDA NEW FAB
(HEAVY CHAIN)

(Homo sapiens) 		PF07654
(C1-set)
PF07686
(V-set) 		5 TYR H 149
HIS H 204
LEU H 112
ALA H 172
THR H  90
 None
 1.22A 3jwqB-7fabH:
undetectable
3jwqC-7fabH:
undetectable		 3jwqB-7fabH:
19.29
3jwqC-7fabH:
19.29