Receptor
PDB id Resolution Class Description Source Keywords
2IMK 1.9 Å EC: 2.5.1.18 STRUCTURES OF AN INSECT EPSILON-CLASS GLUTATHIONE S-TRANSFER THE MALARIA VECTOR ANOPHELES GAMBIAE: EVIDENCE FOR HIGH DDTD ETOXIFYING ACTIVITY ANOPHELES GAMBIAE EPSILON-CLASS GLUTATHIONE; S-TRANSFERASE TRANSFERASE
Ref.: STRUCTURE OF AN INSECT EPSILON CLASS GLUTATHIONE S-TRANSFERASE FROM THE MALARIA VECTOR ANOPHELES GAM PROVIDES AN EXPLANATION FOR THE HIGH DDT-DETOXIFYIN ACTIVITY J.STRUCT.BIOL. V. 164 228 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTX A:302;
B:301;
 Valid;
Valid;
 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
2IMI 1.4 Å EC: 2.5.1.18 STRUCTURES OF AN INSECT EPSILON-CLASS GLUTATHIONE S-TRANSFER THE MALARIA VECTOR ANOPHELES GAMBIAE: EVIDENCE FOR HIGH DDTD ETOXIFYING ACTIVITY ANOPHELES GAMBIAE EPSILON-CLASS GLUTATHIONE; S-TRANSFERASE TRANSFERASE
Ref.: STRUCTURE OF AN INSECT EPSILON CLASS GLUTATHIONE S-TRANSFERASE FROM THE MALARIA VECTOR ANOPHELES GAM PROVIDES AN EXPLANATION FOR THE HIGH DDT-DETOXIFYIN ACTIVITY J.STRUCT.BIOL. V. 164 228 2008
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 2IMK - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 3ZMK - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4GSN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3ZML - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2IMI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2IMK - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 3ZMK - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4GSN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3ZML - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2IMI - 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 : 2IMI; Ligand: GSH; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2imi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4AGS GSH 12.6697
2 4AGS GSH 12.6697
3 4AGS GSH 12.6697
4 4AGS GSH 12.6697
5 4AGS GSH 12.6697
Pocket No.: 2; Query (leader) PDB : 2IMI; Ligand: GSH; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2imi.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4AGS GSH 12.6697
2 4AGS GSH 12.6697
3 4AGS GSH 12.6697
4 4AGS GSH 12.6697
5 4AGS GSH 12.6697
APoc FAQ
Feedback