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 60 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 18 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 (2D)
Ligand no: 1; Ligand: 1R4; Similar ligands found: 27
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 P9H 0.489362 0.661017
18 GVX 0.479592 0.629032
19 GIP 0.479167 0.731343
20 GSH 0.474359 0.62069
21 GBP 0.474227 0.731343
22 GPR 0.459184 0.630769
23 GPS 0.459184 0.630769
24 LZ6 0.447619 0.714286
25 BYG 0.428571 0.683544
26 GAZ 0.409524 0.626866
27 0HG 0.40625 0.688525
Ligand no: 2; Ligand: GDS; Similar ligands found: 42
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 GSB 0.608696 0.782609
11 0HH 0.608696 0.77551
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 P9H 0.56 0.804348
17 GPS 0.558442 0.654545
18 GPR 0.558442 0.654545
19 GTD 0.552632 0.603175
20 L9X 0.552632 0.622951
21 ESG 0.552632 0.622951
22 1R4 0.545455 0.622951
23 BOB 0.545455 0.745098
24 BWS 0.542373 0.772727
25 48T 0.531646 0.72
26 GVX 0.525 0.755102
27 HGS 0.516129 0.863636
28 GNB 0.512195 0.603175
29 HCG 0.507937 0.860465
30 RGS 0.507937 0.893617
31 KSN 0.491228 0.738095
32 GSH GSH 0.484375 0.953488
33 LZ6 0.482759 0.690909
34 3GC 0.482143 0.767442
35 GTX 0.459459 0.76
36 GSN 0.449275 0.730769
37 LTX 0.4375 0.745098
38 0HG 0.435897 0.692308
39 TS5 0.423077 0.826087
40 GCG 0.421053 0.847826
41 GAZ 0.420455 0.62069
42 GBX 0.415842 0.631579
Similar Ligands (3D)
Ligand no: 1; Ligand: 1R4; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: GDS; Similar ligands found: 0
No: Ligand Similarity coefficient
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: 3
This union binding pocket(no: 1) in the query (biounit: 4is0.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4AGS GSH 34.4398
2 4AGS GSH 34.4398
3 4AGS GSH 34.4398
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: 6
This union binding pocket(no: 3) in the query (biounit: 4is0.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4AGS GSH 34.4398
2 4AGS GSH 34.4398
3 4AGS GSH 34.4398
4 4AGS GSH 34.4398
5 4AGS GSH 34.4398
6 4AGS GSH 34.4398
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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