Receptor
PDB id Resolution Class Description Source Keywords
1VF3 2.15 Å EC: 2.5.1.18 CGSTA1-1 IN COMPLEX WITH GLUTATHIONE CONJUGATE OF CDNB GALLUS GALLUS GLUTATHIONE DETOXIFICATION TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CHICKEN GLUTATHIONE S-TRANSFE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:5001;
 Invalid;
 none;
 submit data
60.052 C2 H4 O2 CC(=O...
GDN A:2500;
B:3600;
 Valid;
Valid;
 none;
none;
 submit data
473.415 C16 H19 N5 O10 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VF1 1.77 Å EC: 2.5.1.18 CGSTA1-1 IN COMPLEX WITH GLUTATHIONE GALLUS GALLUS GLUTATHIONE DETOXIFICATION TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CHICKEN GLUTATHIONE S-TRANSFE TO BE PUBLISHED
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 6ZJC ic50 = 9.6 uM QLT C6 H15 Br Sn CC[Sn](CC)....
2 6ZJ9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
4 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
5 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
8 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
12 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 6YAW - P9H C19 H25 N3 O7 S c1ccc(cc1)....
14 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
15 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
16 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
20 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
21 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
22 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
23 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
24 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
25 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
26 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
28 2VCT - ASD C19 H26 O2 C[C@]12CCC....
29 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
30 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
31 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
32 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
33 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
34 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
35 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 6ZJC ic50 = 9.6 uM QLT C6 H15 Br Sn CC[Sn](CC)....
2 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
6 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
9 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
10 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
11 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
12 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
13 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
14 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
16 2VCT - ASD C19 H26 O2 C[C@]12CCC....
17 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
18 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
20 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
21 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
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 : 1VF1; 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: 1vf1.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1VF1; 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: 1vf1.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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