Receptor
PDB id Resolution Class Description Source Keywords
1pn9 2 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF AN INSECT DELTA-CLASS GLUTATHIONE S- TRANSFERASE FROM A DDT-RESISTANT STRAIN OF THE MALARIA V ECTOR ANOPHELES GAMBIAE ANOPHELES GAMBIAE PROTEIN INHIBITOR COMPLEX TRANSFERASE
Ref.: STRUCTURE OF AN INSECT DELTA-CLASS GLUTATHIONE S-TRANSFERASE FROM A DDT-RESISTANT STRAIN OF THE MALARIA VECTOR ANOPHELES GAMBIAE. ACTA CRYSTALLOGR.,SECT.D V. 59 2211 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTX A:301;
B:302;
 Valid;
Valid;
 none;
none;
 submit data
392.491 C16 H30 N3 O6 S CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PN9 2 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF AN INSECT DELTA-CLASS GLUTATHIONE S- TRANSFERASE FROM A DDT-RESISTANT STRAIN OF THE MALARIA V ECTOR ANOPHELES GAMBIAE ANOPHELES GAMBIAE PROTEIN INHIBITOR COMPLEX TRANSFERASE
Ref.: STRUCTURE OF AN INSECT DELTA-CLASS GLUTATHIONE S-TRANSFERASE FROM A DDT-RESISTANT STRAIN OF THE MALARIA VECTOR ANOPHELES GAMBIAE. ACTA CRYSTALLOGR.,SECT.D V. 59 2211 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1PN9 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 3WYW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1PN9 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 5ZWP - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3VWX - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2IMK - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 3ZMK - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 4GSN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3ZML - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2IMI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 4PNF - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 4YH2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 1V2A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
10 6T2T - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 1JLV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 3WYW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
13 1PN9 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
14 4PNG - GSF C10 H17 N3 O8 S C(CC(=O)N[....
15 1R5A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
16 3G7J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
17 3F6D - GTX C16 H30 N3 O6 S CCCCCCSC[C....
18 3F63 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
19 5ZWP - 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 : 1PN9; 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: 1pn9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PN9; 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: 1pn9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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