Receptor
PDB id Resolution Class Description Source Keywords
3LFL 2.1 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF HUMAN GLUTATHIONE TRANSFERASE OMEGA 1, GLUTATHIONE S-TRANSFERASE OMEGA-1 HOMO SAPIENS
Ref.: NOVEL FOLDING AND STABILITY DEFECTS CAUSE A DEFICIE HUMAN GLUTATHIONE TRANSFERASE OMEGA 1. J.BIOL.CHEM. V. 286 4271 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTT A:242;
B:242;
C:241;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
154.251 C4 H10 O2 S2 C([C@...
GSH A:241;
B:241;
C:242;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
307.323 C10 H17 N3 O6 S 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: GSH; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 0HH 0.528571 0.782609
18 GSB 0.528571 0.878049
19 KSN 0.528302 0.789474
20 GSO 0.521127 0.857143
21 BOB 0.493506 0.75
22 GTB 0.493333 0.631579
23 P9H 0.486842 0.857143
24 GBI 0.486842 0.782609
25 48T 0.481013 0.8
26 L9X 0.480519 0.62069
27 GTD 0.480519 0.6
28 ESG 0.480519 0.62069
29 1R4 0.474359 0.62069
30 GIP 0.474359 0.6
31 GPS 0.468354 0.72
32 GPR 0.468354 0.72
33 GBP 0.468354 0.6
34 GAZ 0.457831 0.679245
35 GVX 0.45679 0.8
36 HFV 0.447761 0.8
37 ASV 0.446154 0.9
38 GNB 0.445783 0.6
39 W05 0.444444 0.923077
40 VB1 0.444444 0.9
41 LZ6 0.436782 0.692308
42 ACV 0.430769 0.878049
43 BCV 0.424242 0.9
44 CDH 0.424242 0.818182
45 2G2 0.42029 0.615385
46 HGA 0.42 0.622222
47 M8F 0.411765 0.837209
48 MEQ 0.411765 0.658537
49 TS4 0.410256 0.804348
50 M9F 0.405797 0.837209
51 KKA 0.4 0.894737
52 M2W 0.4 0.8
53 ACW 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: GSH; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GSN 0.9495
2 MP2 0.9045
3 ALA ALA ALA ALA 0.8738
4 GGL CYW GLY 0.8570
5 DN8 0.8566
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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