Receptor
PDB id Resolution Class Description Source Keywords
1XWK 2.3 Å EC: 2.5.1.18 2.3 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF HUMAN GLUTATHIO TRANSFERASE M1A-1A COMPLEXED WITH GLUTATHIONYL-S-DINITROBEN HOMO SAPIENS TRANSFERASE GLUTATHIONE CONJUGATION DETOXIFICATION CYTOSDIMER ACTIVE SITE GLUTATHIONYL-S-DINITROBENZENE GS-DNB 2 4-DINITROBENZENE CDNB
Ref.: TRANSITION STATE MODEL AND MECHANISM OF NUCLEOPHILI AROMATIC SUBSTITUTION REACTIONS CATALYZED BY HUMAN GLUTATHIONE S-TRANSFERASE M1A-1A. BIOCHEMISTRY V. 45 3852 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GDN A:218;
B:219;
C:220;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
473.415 C16 H19 N5 O10 S c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XW6 1.9 Å EC: 2.5.1.18 1.9 ANGSTROM RESOLUTION STRUCTURE OF HUMAN GLUTATHIONE S-TRA M1A-1A COMPLEXED WITH GLUTATHIONE HOMO SAPIENS TRANSFERASE GLUTATHIONE CONJUGATION DETOXIFICATION CYTOSDIMER ACTIVE SITE
Ref.: TRANSITION STATE MODEL AND MECHANISM OF NUCLEOPHILI AROMATIC SUBSTITUTION REACTIONS CATALYZED BY HUMAN GLUTATHIONE S-TRANSFERASE M1A-1A. BIOCHEMISTRY V. 45 3852 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1XWK - GDN C16 H19 N5 O10 S c1cc(c(cc1....
2 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
2 1XWK - GDN C16 H19 N5 O10 S c1cc(c(cc1....
3 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 6GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
7 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
8 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
10 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
11 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
12 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
13 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
14 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
15 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
16 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
17 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
18 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
19 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
20 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
21 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
22 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
23 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 1GSU - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 1XWK - GDN C16 H19 N5 O10 S c1cc(c(cc1....
2 3D0Z - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 6GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GDN; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 GDN 1 1
2 GTB 0.616279 0.887097
3 1R4 0.595506 0.873016
4 GNB 0.56383 0.875
5 GTD 0.549451 0.875
6 GSB 0.505618 0.629032
7 GSO 0.5 0.619048
8 GVX 0.494845 0.615385
9 GIP 0.494737 0.714286
10 TGG 0.494118 0.612903
11 GBP 0.489583 0.714286
12 GBI 0.489362 0.606061
13 P9H 0.489362 0.645161
14 GPR 0.474227 0.666667
15 GPS 0.474227 0.666667
16 BYG 0.440678 0.734177
17 LZ6 0.433962 0.647059
18 GAZ 0.409524 0.614286
Similar Ligands (3D)
Ligand no: 1; Ligand: GDN; 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 : 1XW6; Ligand: GSH; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1xw6.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 6N69 GSH 47.5248
2 6N69 GSH 47.5248
Pocket No.: 2; Query (leader) PDB : 1XW6; Ligand: GSH; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 1xw6.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
1 2ON5 GSH 44.1748
2 6N69 GSH 47.5248
3 6N69 GSH 47.5248
Pocket No.: 3; Query (leader) PDB : 1XW6; Ligand: GSH; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 1xw6.bio2) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 6N69 GSH 47.5248
2 6N69 GSH 47.5248
Pocket No.: 4; Query (leader) PDB : 1XW6; Ligand: GSH; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 1xw6.bio2) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 6N69 GSH 47.5248
2 6N69 GSH 47.5248
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