Receptor
PDB id Resolution Class Description Source Keywords
2AAW 2.4 Å EC: 2.5.1.18 STUDIES ON LIGAND BINDING AND ENZYME INHIBITION OF PLASMODIU FALCIPARUM GLUTATHIONE S-TRANSFERASE PLASMODIUM FALCIPARUM MALARIAL PLASMODIUM FALCIPARUM GLUTATHIONE S-TRANSFERASE HEXYLGLUTATHIONE TRANSFERASE
Ref.: PLASMODIUM FALCIPARUM GLUTATHIONE S-TRANSFERASE--ST AND MECHANISTIC STUDIES ON LIGAND BINDING AND ENZYM INHIBITION. PROTEIN SCI. V. 15 281 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTL C:224;
 Invalid;
 none;
 submit data
122.12 C4 H10 O4 C([C@...
GTX A:220;
C:221;
 Valid;
Valid;
 none;
none;
 Ki = 35 uM
392.491 C16 H30 N3 O6 S CCCCC...
P33 A:222;
C:223;
 Invalid;
Invalid;
 none;
none;
 submit data
326.383 C14 H30 O8 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AAW 2.4 Å EC: 2.5.1.18 STUDIES ON LIGAND BINDING AND ENZYME INHIBITION OF PLASMODIU FALCIPARUM GLUTATHIONE S-TRANSFERASE PLASMODIUM FALCIPARUM MALARIAL PLASMODIUM FALCIPARUM GLUTATHIONE S-TRANSFERASE HEXYLGLUTATHIONE TRANSFERASE
Ref.: PLASMODIUM FALCIPARUM GLUTATHIONE S-TRANSFERASE--ST AND MECHANISTIC STUDIES ON LIGAND BINDING AND ENZYM INHIBITION. PROTEIN SCI. V. 15 281 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 : 2AAW; 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: 2aaw.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2AAW; 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: 2aaw.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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