Receptor
PDB id Resolution Class Description Source Keywords
1EV9 2.2 Å EC: 2.5.1.18 RAT GLUTATHIONE S-TRANSFERASE A1-1 MUTANT W21F WITH GSO3 BOU RATTUS NORVEGICUS DISORDERED C-TERMINAL HELICES TRANSFERASE
Ref.: LOCALIZATION OF THE C-TERMINUS OF RAT GLUTATHIONE S-TRANSFERASE A1-1: CRYSTAL STRUCTURE OF MUTANTS W2 W21F/F220Y. PROTEINS V. 42 192 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTS A:230;
C:240;
D:250;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
355.322 C10 H17 N3 O9 S C(CC(...
SO4 A:260;
C:261;
D:262;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ML6 1.9 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF MGSTA2-2 IN COMPLEX WITH THE GLUTATHIONE CONJUGATE OF BENZO[A]PYRENE-7(R),8(S)-DIOL- 9 (S),10(R)-EPOXIDE MUS MUSCULUS GST DETOXIFICATION CRYSTAL STRUCTURE MGSTA2-2 TRANSFERASE
Ref.: RESIDUES 207, 216, AND 221 AND THE CATALYTIC ACTIVITY OF MGSTA1-1 AND MGSTA2-2 TOWARD BENZO[A]PYRENE-(7R,8S)-DIOL-(9S,10R)-EPOXIDE BIOCHEMISTRY V. 42 917 2003
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
3 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
5 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
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 (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 11GS Ki = 1.5 uM GSH EAA n/a n/a
2 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
3 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 6ZJ9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
6 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
10 6YAW - P9H C19 H25 N3 O7 S c1ccc(cc1)....
11 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
12 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
17 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
18 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
19 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
20 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
21 1VF1 - 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 : 1ML6; Ligand: GBX; 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: 1ml6.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1ML6; Ligand: GBX; 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: 1ml6.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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