Receptor
PDB id Resolution Class Description Source Keywords
3IBH 2.1 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE GTT2 IN COMPLE GLUTATHIONE SACCHAROMYCES CEREVISIAE GLUTATHIONE S-TRANSFERASE TRANSFERASE
Ref.: STRUCTURES OF YEAST GLUTATHIONE-S-TRANSFERASE GTT2 NEW CATALYTIC TYPE OF GST FAMILY. EMBO REP. V. 10 1320 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:234;
Valid;
none;
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307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IBH 2.1 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE GTT2 IN COMPLE GLUTATHIONE SACCHAROMYCES CEREVISIAE GLUTATHIONE S-TRANSFERASE TRANSFERASE
Ref.: STRUCTURES OF YEAST GLUTATHIONE-S-TRANSFERASE GTT2 NEW CATALYTIC TYPE OF GST FAMILY. EMBO REP. V. 10 1320 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 3ERG - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 3IBH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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 3ERG - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 3IBH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3ERG - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 3IBH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 52
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 GTS 0.672727 0.660714
6 GS8 0.672727 0.840909
7 GDS 0.672727 0.837209
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 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
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 GBI 0.486842 0.782609
24 48T 0.481013 0.8
25 L9X 0.480519 0.62069
26 GTD 0.480519 0.6
27 ESG 0.480519 0.62069
28 GIP 0.474359 0.6
29 1R4 0.474359 0.62069
30 GPR 0.468354 0.72
31 GBP 0.468354 0.6
32 GPS 0.468354 0.72
33 GAZ 0.457831 0.679245
34 GVX 0.45679 0.8
35 HFV 0.447761 0.8
36 ASV 0.446154 0.9
37 GNB 0.445783 0.6
38 VB1 0.444444 0.9
39 W05 0.444444 0.923077
40 LZ6 0.436782 0.692308
41 ACV 0.430769 0.878049
42 BCV 0.424242 0.9
43 CDH 0.424242 0.818182
44 2G2 0.42029 0.615385
45 HGA 0.42 0.622222
46 MEQ 0.411765 0.658537
47 M8F 0.411765 0.837209
48 TS4 0.410256 0.804348
49 M9F 0.405797 0.837209
50 ACW 0.4 0.8
51 M2W 0.4 0.8
52 KKA 0.4 0.894737
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IBH; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ibh.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3IBH; Ligand: GSH; 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: 3ibh.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
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