Receptor
PDB id Resolution Class Description Source Keywords
5JCU 1.93 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF HGSTA1-1 WITH GLUTATHIONE ADDUCT OF PHE ISOTHIOCYANATE AND CYSTEIN ADDUCT OF PHENETHYL ISOTHIOCYANA HOMO SAPIENS GST PEITC GLUTATHIONE ADDUCT CYCTEIN ADDUCT TRANSFERASE
Ref.: IRREVERSIBLE INHIBITION OF GLUTATHIONE S-TRANSFERAS PHENETHYL ISOTHIOCYANATE (PEITC), A DIETARY CANCER CHEMOPREVENTIVE PHYTOCHEMICAL. PLOS ONE V. 11 63821 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:304;
C:302;
D:302;
A:303;
A:302;
C:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GVX A:301;
C:303;
D:301;
B:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
470.563 C19 H26 N4 O6 S2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YDK 1.95 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF THE I219A MUTANT OF HUMAN GLUTATHIONE T A1-1 WITH S-HEXYLGLUTATHIONE HOMO SAPIENS GLUTATHIONE TRANSFERASE S-HEXYLGLUTATHIONE TRANSFERASE
Ref.: TERTIARY INTERACTIONS STABILISE THE C-TERMINAL REGI HUMAN GLUTATHIONE TRANSFERASE A1-1: A CRYSTALLOGRAP CALORIMETRIC STUDY. J.MOL.BIOL. V. 349 825 2005
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
5 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
11 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
12 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
13 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
17 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
18 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
19 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
20 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
21 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
23 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
24 2VCT - ASD C19 H26 O2 C[C@]12CCC....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
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 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
10 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
18 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
19 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
20 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
21 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
22 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
25 2VCT - ASD C19 H26 O2 C[C@]12CCC....
26 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
27 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
28 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
30 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
31 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
32 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
5 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
6 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
7 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
8 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
9 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
10 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
11 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 2VCT - ASD C19 H26 O2 C[C@]12CCC....
14 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
15 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
17 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
18 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
19 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GVX; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 GVX 1 1
2 GSB 0.611765 0.866667
3 GSO 0.568182 0.847826
4 GS8 0.544304 0.692308
5 AHE 0.530864 0.765957
6 GDS 0.525 0.755102
7 HGD 0.52439 0.755102
8 GBI 0.521277 0.78
9 GSM 0.518519 0.75
10 48T 0.515464 0.795918
11 GTB 0.510638 0.639344
12 GDN 0.494845 0.615385
13 GPR 0.489796 0.754717
14 GPS 0.489796 0.754717
15 1R4 0.479592 0.629032
16 TGG 0.477273 0.804348
17 GTS 0.46988 0.612903
18 GIP 0.464646 0.688525
19 GBP 0.46 0.688525
20 0HH 0.457447 0.711538
21 GSH 0.45679 0.8
22 GNB 0.456311 0.66129
23 GTD 0.454545 0.609375
24 LZ6 0.448598 0.727273
25 BOB 0.435644 0.716981
26 GSF 0.430233 0.637931
27 VWW 0.428571 0.787234
28 ESG 0.425743 0.603175
29 L9X 0.425743 0.603175
30 TS4 0.4 0.698113
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YDK; Ligand: GTX; 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: 1ydk.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1YDK; Ligand: GTX; 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: 1ydk.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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