Receptor
PDB id Resolution Class Description Source Keywords
1TU8 1.8 Å EC: 2.5.1.18 STRUCTURE OF ONCHOVERCA VOLVULUS PI-CLASS GLUTATHIONE S-TRAN WITH ITS KOMPETITIVE INHIBITOR S-HEXYL-GSH ONCHOCERCA VOLVULUS TRANSFERASE
Ref.: STRUCTURE OF THE MAJOR CYTOSOLIC GLUTATHIONE S-TRAN FROM THE PARASITIC NEMATODE ONCHOCERCA VOLVULUS J.BIOL.CHEM. V. 280 12630 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTX A:2001;
B:2002;
C:2004;
D:2003;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
392.491 C16 H30 N3 O6 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TU7 1.5 Å EC: 2.5.1.18 STRUCTURE OF ONCHOCERCA VOLVULUS PI-CLASS GLUTATHIONE S-TRAN ONCHOCERCA VOLVULUS TRANSFERASE
Ref.: STRUCTURE OF THE MAJOR CYTOSOLIC GLUTATHIONE S-TRAN FROM THE PARASITIC NEMATODE ONCHOCERCA VOLVULUS J.BIOL.CHEM. V. 280 12630 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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: 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 Ligands (3D)
Ligand no: 1; Ligand: GTX; Similar ligands found: 4
No: Ligand Similarity coefficient
1 GTB 0.9218
2 GVX 0.8879
3 P9H 0.8763
4 GBI 0.8584
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TU7; Ligand: GSH; Similar sites found with APoc: 19
This union binding pocket(no: 1) in the query (biounit: 1tu7.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6N69 GSH 46.0396
2 6N69 GSH 46.0396
3 3W8S GSH 46.6019
4 2ON5 GSH 48.5437
5 2ON5 GSH 48.5437
6 2ON5 GSH 48.5437
7 2ON5 GSH 48.5437
8 2ON5 GSH 48.5437
9 2ON5 GSH 48.5437
10 2ON5 GSH 48.5437
11 2ON5 GSH 48.5437
12 5YWX GSH 48.9899
13 5YWX GSH 48.9899
14 5YWX 93C 48.9899
15 5YWX 93C 48.9899
16 5YWX 93C 48.9899
17 5YWX GSH 48.9899
18 5YWX GSH 48.9899
19 5YWX 93C 48.9899
Pocket No.: 2; Query (leader) PDB : 1TU7; Ligand: GSH; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 1tu7.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6N69 GSH 46.0396
2 6N69 GSH 46.0396
3 3W8S GSH 46.6019
4 2ON5 GSH 48.5437
5 2ON5 GSH 48.5437
6 2ON5 GSH 48.5437
7 2ON5 GSH 48.5437
8 2ON5 GSH 48.5437
9 2ON5 GSH 48.5437
10 2ON5 GSH 48.5437
11 2ON5 GSH 48.5437
12 5YWX GSH 48.9899
13 5YWX GSH 48.9899
14 5YWX 93C 48.9899
15 5YWX 93C 48.9899
16 5YWX GSH 48.9899
17 5YWX 93C 48.9899
18 5YWX 93C 48.9899
19 5YWX GSH 48.9899
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