Receptor
PDB id Resolution Class Description Source Keywords
2C80 2.3 Å EC: 2.5.1.18 STRUCTURE OF SH28GST IN COMPLEX WITH S-HEXYL GLUTATHIONE SCHISTOSOMA HAEMATOBIUM SIGMA CLASS GST DETOXIFICATION GLUTATHIONE PROSTAGLANDIN D2 SYNTHASE INHIBITOR TRANSFERASE ANTIGEN
Ref.: PROBING THE MECHANISM OF GSH ACTIVATION IN SCHISTOSOMA HAEMATOBIUM GLUTATHIONE-S-TRANSFERASE BY SITE-DIRECTED MUTAGENESIS AND X-RAY CRYSTALLOGRAPHY. J.MOL.BIOL. V. 360 678 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTX A:1212;
B:1213;
Valid;
Valid;
none;
none;
Kd = 4.7 uM
392.491 C16 H30 N3 O6 S CCCCC...
PG4 B:1212;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2C80 2.3 Å EC: 2.5.1.18 STRUCTURE OF SH28GST IN COMPLEX WITH S-HEXYL GLUTATHIONE SCHISTOSOMA HAEMATOBIUM SIGMA CLASS GST DETOXIFICATION GLUTATHIONE PROSTAGLANDIN D2 SYNTHASE INHIBITOR TRANSFERASE ANTIGEN
Ref.: PROBING THE MECHANISM OF GSH ACTIVATION IN SCHISTOSOMA HAEMATOBIUM GLUTATHIONE-S-TRANSFERASE BY SITE-DIRECTED MUTAGENESIS AND X-RAY CRYSTALLOGRAPHY. J.MOL.BIOL. V. 360 678 2006
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1M0U - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2ON5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
6 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 2GSQ - GBI C17 H22 I N3 O6 S c1cc(cc(c1....
10 1GSQ - GDN C16 H19 N5 O10 S c1cc(c(cc1....
11 5H5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 5YWX Kd = 0.14 nM 93C C20 H17 N5 O2 c1ccnc(c1)....
13 2VD1 ic50 = 0.138 uM D28 C17 H13 F N2 O3 S Cc1cc(ccc1....
14 4EC0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 5AIX Kd = 0.17 uM KRX C20 H22 F3 N3 O2 COc1cccc(c....
16 2CVD Kd = 0.8 uM HQL C22 H27 N5 O c1ccc(cc1)....
17 3VI7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 4EDY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 4EE0 - GSF C10 H17 N3 O8 S C(CC(=O)N[....
20 5AIS Kd = 0.57 uM CWC C19 H22 N4 O CN(C)CCCC(....
21 2VCX ic50 = 0.021 uM D26 C12 H9 N3 S c1ccc(cc1)....
22 3VI5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
23 5AIV Kd = 0.65 uM M1W C15 H16 N4 O3 COCCCNC(=O....
24 1V40 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
25 1IYI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
26 2VCW ic50 = 890 uM ZZA C10 H8 N2 O2 c1ccc(cc1)....
27 2VCZ - VC3 C9 H7 N3 O2 c1cc(ccc1c....
28 4EDZ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 3EE2 ic50 ~ 65 uM NZO C14 H11 N3 O3 S COC(=O)Nc1....
30 1IYH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 2VD0 ic50 = 11.6 uM D27 C18 H17 N O5 COc1ccc(cc....
32 6N4E ic50 = 9.9 nM KCD C20 H24 F2 N2 O3 CC(C)(C1CC....
33 2VCQ ic50 = 0.92 uM D25 C12 H9 N3 O c1ccc(cc1)....
34 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
35 1ZL9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 3W8S - GSH C10 H17 N3 O6 S C(CC(=O)N[....
37 6N69 ic50 = 220000 nM KDV C10 H6 N2 c1ccc2c(c1....
38 1PD2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTX; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 GTX 1 1
2 0HH 0.732394 0.978261
3 0HG 0.56962 0.703704
4 CNZ 0.54023 0.716981
5 GSM 0.493151 0.829787
6 AHE 0.486486 0.770833
7 GS8 0.459459 0.666667
8 GDS 0.459459 0.76
9 HGD 0.441558 0.72549
10 BOB 0.43956 0.897959
11 TGG 0.432099 0.770833
12 GSB 0.430233 0.755102
13 ABY 0.425287 0.709091
14 GSO 0.425287 0.74
15 GGL CYW GLY 0.402439 0.795918
16 48T 0.4 0.698113
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2C80; 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: 2c80.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2C80; 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: 2c80.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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