Receptor
PDB id Resolution Class Description Source Keywords
1N2A 1.9 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF A BACTERIAL GLUTATHIONE TRANSFERASE FROM ESCHERICHIA COLI WITH GLUTATHIONE SULFONATE IN THE A CTIVE SITE ESCHERICHIA COLI TRANSFERASE
Ref.: CONSERVED STRUCTURAL ELEMENTS IN GLUTATHIONE TRANSFERASE HOMOLOGUES ENCODED IN THE GENOME OF ESCHERICHIA COLI PROTEINS V. 53 777 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTS A:301;
B:401;
 Valid;
Valid;
 none;
none;
 submit data
355.322 C10 H17 N3 O9 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N2A 1.9 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF A BACTERIAL GLUTATHIONE TRANSFERASE FROM ESCHERICHIA COLI WITH GLUTATHIONE SULFONATE IN THE A CTIVE SITE ESCHERICHIA COLI TRANSFERASE
Ref.: CONSERVED STRUCTURAL ELEMENTS IN GLUTATHIONE TRANSFERASE HOMOLOGUES ENCODED IN THE GENOME OF ESCHERICHIA COLI PROTEINS V. 53 777 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1A0F - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 1N2A - GTS C10 H17 N3 O9 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 1A0F - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 1N2A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2PVQ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2NTO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1A0F - GTS C10 H17 N3 O9 S C(CC(=O)N[....
4 1N2A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
5 2DSA - HPX C12 H10 O4 c1ccc(cc1)....
6 2GDR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GTS; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 GTS 1 1
2 GSH 0.672727 0.660714
3 GDS 0.627119 0.661017
4 GS8 0.627119 0.785714
5 GSF 0.616667 0.910714
6 GSM 0.616667 0.6
7 AHE 0.606557 0.610169
8 HGD 0.596774 0.661017
9 TGG 0.575758 0.637931
10 GSB 0.541667 0.6
11 HGS 0.516129 0.684211
12 HCG 0.507937 0.649123
13 3GC 0.482143 0.607143
14 GVX 0.46988 0.612903
15 TS5 0.441558 0.606557
16 GCG 0.44 0.622951
17 TS4 0.425 0.645161
Similar Ligands (3D)
Ligand no: 1; Ligand: GTS; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GGL CYW GLY 0.9541
2 GSN 0.9409
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N2A; Ligand: GTS; 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: 1n2a.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N2A; Ligand: GTS; 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: 1n2a.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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