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Receptor
PDB id Resolution Class Description Source Keywords
4IS0 1.72 Å EC: 2.5.1.18 STRUCTURAL INSIGHTS INTO OMEGA-CLASS GLUTATHIONE TRANSFERASE SNAPSHOT OF ENZYME REDUCTION AND IDENTIFICATION OF THE NON-L IGANDIN SITE. HOMO SAPIENS GST FOLD OXIDOREDUCTASE LIGAND-BINDING CYTOSOL TRANSFERA
Ref.: STRUCTURAL INSIGHTS INTO OMEGA-CLASS GLUTATHIONE TRANSFERASES: A SNAPSHOT OF ENZYME REDUCTION AND IDENTIFICATION OF A NON-CATALYTIC LIGANDIN SITE. PLOS ONE V. 8 60324 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:902;
A:901;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
1R4 A:905;
Valid;
none;
submit data
470.454 C18 H22 N4 O9 S c1cc(...
DTT A:904;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
GDS A:903;
Valid;
none;
submit data
612.631 C20 H32 N6 O12 S2 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IS0 1.72 Å EC: 2.5.1.18 STRUCTURAL INSIGHTS INTO OMEGA-CLASS GLUTATHIONE TRANSFERASE SNAPSHOT OF ENZYME REDUCTION AND IDENTIFICATION OF THE NON-L IGANDIN SITE. HOMO SAPIENS GST FOLD OXIDOREDUCTASE LIGAND-BINDING CYTOSOL TRANSFERA
Ref.: STRUCTURAL INSIGHTS INTO OMEGA-CLASS GLUTATHIONE TRANSFERASES: A SNAPSHOT OF ENZYME REDUCTION AND IDENTIFICATION OF A NON-CATALYTIC LIGANDIN SITE. PLOS ONE V. 8 60324 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 3LFL - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4IS0 - 1R4 C18 H22 N4 O9 S c1cc(ccc1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 3LFL - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4IS0 - 1R4 C18 H22 N4 O9 S c1cc(ccc1C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3LFL - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4IS0 - 1R4 C18 H22 N4 O9 S c1cc(ccc1C....
3 3WD6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1R4; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 1R4 1 1
2 GTB 0.695122 0.982456
3 48T 0.694118 0.683333
4 GNB 0.597826 0.901639
5 GDN 0.595506 0.873016
6 AHE 0.592105 0.627119
7 GSM 0.558442 0.616667
8 GDS 0.545455 0.622951
9 GS8 0.545455 0.603175
10 HGD 0.544304 0.622951
11 CNZ 0.542553 0.7
12 GSB 0.54023 0.701754
13 GSO 0.534091 0.719298
14 GTD 0.532609 0.8125
15 GBI 0.505376 0.672131
16 TGG 0.494118 0.627119
17 GVX 0.479592 0.629032
18 GIP 0.479167 0.731343
19 GSH 0.474359 0.62069
20 GBP 0.474227 0.731343
21 GPR 0.459184 0.630769
22 GPS 0.459184 0.630769
23 LZ6 0.447619 0.714286
24 BYG 0.428571 0.683544
25 GAZ 0.409524 0.626866
26 0HG 0.40625 0.688525
Ligand no: 2; Ligand: GDS; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 GDS 1 1
2 GS8 0.777778 0.791667
3 GSM 0.763636 0.782609
4 AHE 0.75 0.8
5 HGD 0.736842 0.909091
6 TGG 0.677419 0.883721
7 GSH 0.672727 0.837209
8 GTS 0.627119 0.661017
9 GSF 0.616667 0.722222
10 0HH 0.608696 0.77551
11 GSB 0.608696 0.782609
12 TS4 0.605634 0.913043
13 GSO 0.6 0.765957
14 GBI 0.581081 0.705882
15 GTB 0.567568 0.633333
16 GPR 0.558442 0.654545
17 GPS 0.558442 0.654545
18 GTD 0.552632 0.603175
19 L9X 0.552632 0.622951
20 ESG 0.552632 0.622951
21 1R4 0.545455 0.622951
22 BOB 0.545455 0.745098
23 BWS 0.542373 0.772727
24 48T 0.531646 0.72
25 GVX 0.525 0.755102
26 HGS 0.516129 0.863636
27 GNB 0.512195 0.603175
28 RGS 0.507937 0.893617
29 HCG 0.507937 0.860465
30 LZ6 0.482759 0.690909
31 3GC 0.482143 0.767442
32 GTX 0.459459 0.76
33 GSN 0.449275 0.730769
34 LTX 0.4375 0.745098
35 0HG 0.435897 0.692308
36 TS5 0.423077 0.826087
37 GCG 0.421053 0.847826
38 GAZ 0.420455 0.62069
39 GBX 0.415842 0.631579
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IS0; Ligand: 1R4; Similar sites found with APoc: 146
This union binding pocket(no: 1) in the query (biounit: 4is0.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 4WG0 CHD None
3 5KAU RHQ None
4 1LNX URI None
5 5UNJ RJW 1.24481
6 5XJ7 87O 1.49254
7 3B6C SDN 2.13675
8 1NF8 BOG 2.41546
9 5FPN KYD 2.48963
10 2VDY HCY 2.48963
11 3HP9 CF1 2.48963
12 5C9J DAO 2.48963
13 4MRP GSH 2.48963
14 5NGZ 2BG 2.53807
15 5M37 9SZ 2.6087
16 5M36 9SZ 2.62009
17 2BCG GER 2.90456
18 2GWH PCI 2.90456
19 4XW2 SIM 3.0303
20 6A56 LAT 3.04878
21 2Q4X HMH 3.16742
22 6H8S FSZ 3.3195
23 2XN3 ID8 3.3195
24 4IA6 EIC 3.3195
25 4OB6 S2T 3.3195
26 2Z9V PXM 3.3195
27 1SJD NPG 3.3195
28 4XT8 TMQ 3.3195
29 5V3Y 5V8 3.3195
30 2CB8 MYA 3.44828
31 5AZC PGT 3.73444
32 5LX9 OLB 4.14938
33 1M2Z BOG 4.14938
34 1M5B BN1 4.14938
35 1FX8 BOG 4.14938
36 1TO9 HMH 4.14938
37 4WBD CIT 4.14938
38 2Q2Y ADP 4.14938
39 2Q2Y MKR 4.14938
40 5V4R MGT 4.32099
41 1I0B PEL 4.56432
42 1PCA CIT 4.56432
43 1XQP 8HG 4.56432
44 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 4.90196
45 5J3R GSH 4.92611
46 2VWA PTY 4.9505
47 3W9F I3P 4.97925
48 3ITA AIC 4.97925
49 4MNS 2AX 5.03145
50 2WCI GSH 5.18518
51 5C1M OLC 5.39419
52 3ET1 ET1 5.39419
53 1AX2 NDG GAL 5.43933
54 3L4N GSH 5.51181
55 4G86 BNT 5.80913
56 5UUO GSH 5.80913
57 1T0S BML 6.22407
58 5GQI CTP 6.22407
59 1U25 IHS 6.22407
60 5KXE 6Y2 6.22407
61 4NTO 1PW 6.28019
62 5UGW GSH 6.28571
63 5OCA 9QZ 6.34921
64 2CIX CEJ 6.639
65 5MWE TCE 7.14286
66 4TV1 36M 7.46888
67 4MGA 27L 7.46888
68 5AAV GW5 7.46888
69 6CS8 F9Y 7.46888
70 5CX6 CDP 7.88382
71 3KP6 SAL 7.94702
72 2JAC GSH 8.18182
73 1NU4 MLA 8.24742
74 5KQA GSH 8.33333
75 6BVK EAV 9.12863
76 6BVM EBV 9.12863
77 6BVJ EAS 9.12863
78 4URX FK1 9.12863
79 2UW1 GVM 9.12863
80 6D5H FV7 9.12863
81 6BVI EC4 9.12863
82 6BVL EBY 9.12863
83 3NB0 G6P 9.54357
84 5FHI GSH 9.54357
85 4ZGM 32M 9.67742
86 5W6Y TRP 9.95851
87 5I60 67W 9.95851
88 1ZPD CIT 10.3734
89 5X5M 7YU 10.3734
90 4V1F BQ1 10.4651
91 4WH9 3M8 10.929
92 5IXK 6EW 10.9649
93 4RYV ZEA 10.9677
94 2WOR 2AN 11
95 2WUL GSH 11.0169
96 5NM7 GLY 11.2033
97 3RHC GSH 11.5044
98 1R6N 434 11.8483
99 1XVB 3BR 12.4481
100 1DTL BEP 13.0435
101 1ZED PNP 14.5228
102 1HBK MYR 14.6067
103 2Y69 CHD 14.7287
104 4DDY DN6 14.9378
105 4DE3 DN8 14.9378
106 1UUY PPI 15.5689
107 1K0D GSH 15.7676
108 6GCB GSH 16.5975
109 5YWX GSH 16.6667
110 5YWX 93C 16.6667
111 5LWY OLB 16.8067
112 1PD2 GSH 17.5879
113 5W7B MYR 17.7305
114 5F05 GSH 17.9245
115 4G19 GSH 18.2573
116 4OGQ 7PH 19.3548
117 4OGQ UMQ 19.3548
118 4OGQ 1O2 19.3548
119 5W97 CHD 19.3878
120 5Z84 CHD 19.3878
121 5ZCO CHD 19.3878
122 5GZZ GSH 19.7248
123 2V6K TGG 21.9626
124 6F68 GSH 22.4066
125 6F68 4EU 22.4066
126 2YCD GTB 25.6522
127 4TR1 GSH 30.4348
128 4ZBA GDS 30.9417
129 3C8E GSH 31.1203
130 3N5O GSH 31.9149
131 4G10 GSH 32.3651
132 4F0B GDS 33.0357
133 4AGS GSH 34.4398
134 3WYW GSH 34.7222
135 5NNT DPV 35.1351
136 3ISO GSH 36.6972
137 4PNG GSF 37.1179
138 4ZB6 GDS 37.2197
139 2ON5 GSH 37.3786
140 5F06 GSH 37.5
141 4ZB8 GDS 37.8378
142 3W8S GSH 38.3495
143 5ECP GSH 39.9103
144 3GX0 GDS 40
145 5H5L GSH 40.5941
146 4XT0 GSH 42.3237
Pocket No.: 2; Query (leader) PDB : 4IS0; Ligand: 1R4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4is0.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4IS0; Ligand: GDS; Similar sites found with APoc: 49
This union binding pocket(no: 3) in the query (biounit: 4is0.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4XW2 SIM 3.0303
2 3N75 G4P 3.3195
3 5KK4 44E 4.16667
4 3ZJQ NCA 4.61538
5 5J3R GSH 4.92611
6 2WCI GSH 5.18518
7 3L4N GSH 5.51181
8 5UUO GSH 5.80913
9 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 6.31579
10 3WMX THR 6.639
11 2JAC GSH 8.18182
12 5KQA GSH 8.33333
13 5FHI GSH 9.54357
14 1OCU PIB 10.4938
15 2WUL GSH 11.0169
16 1U7Z PMT 11.0619
17 3RHC GSH 11.5044
18 4RJD TFP 13.6364
19 1K0D GSH 15.7676
20 6GCB GSH 16.5975
21 5YWX 93C 16.6667
22 5YWX GSH 16.6667
23 1PD2 GSH 17.5879
24 5F05 GSH 17.9245
25 4G19 GSH 18.2573
26 5GZZ GSH 19.7248
27 2V6K TGG 21.9626
28 6F68 4EU 22.4066
29 6F68 GSH 22.4066
30 2YCD GTB 25.6522
31 4TR1 GSH 30.4348
32 4ZBA GDS 30.9417
33 3C8E GSH 31.1203
34 3N5O GSH 31.9149
35 4G10 GSH 32.3651
36 4F0B GDS 33.0357
37 4AGS GSH 34.4398
38 3WYW GSH 34.7222
39 3ISO GSH 36.6972
40 4PNG GSF 37.1179
41 4ZB6 GDS 37.2197
42 2ON5 GSH 37.3786
43 5F06 GSH 37.5
44 4ZB8 GDS 37.8378
45 3W8S GSH 38.3495
46 5ECP GSH 39.9103
47 3GX0 GDS 40
48 5H5L GSH 40.5941
49 4XT0 GSH 42.3237
Pocket No.: 4; Query (leader) PDB : 4IS0; Ligand: GDS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4is0.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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