Receptor
PDB id Resolution Class Description Source Keywords
4PNG 1.53 Å NON-ENZYME: OTHER GLUTATHIONE S-TRANSFERASE FROM DROSOPHILA MELANOGASTER - ISO DROSOPHILA MELANOGASTER GLUTATHIONE S-TRANSFERASE ISOZYME EPSILON CLASS TRANSFERA
Ref.: COMPARISON OF EPSILON- AND DELTA-CLASS GLUTATHIONE S-TRANSFERASES: THE CRYSTAL STRUCTURES OF THE GLUTA S-TRANSFERASES DMGSTE6 AND DMGSTE7 FROM DROSOPHILA MELANOGASTER. ACTA CRYSTALLOGR.,SECT.D V. 71 2089 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSF B:2001;
A:2001;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
submit data
339.322 C10 H17 N3 O8 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PNG 1.53 Å NON-ENZYME: OTHER GLUTATHIONE S-TRANSFERASE FROM DROSOPHILA MELANOGASTER - ISO DROSOPHILA MELANOGASTER GLUTATHIONE S-TRANSFERASE ISOZYME EPSILON CLASS TRANSFERA
Ref.: COMPARISON OF EPSILON- AND DELTA-CLASS GLUTATHIONE S-TRANSFERASES: THE CRYSTAL STRUCTURES OF THE GLUTA S-TRANSFERASES DMGSTE6 AND DMGSTE7 FROM DROSOPHILA MELANOGASTER. ACTA CRYSTALLOGR.,SECT.D V. 71 2089 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4PNG - GSF C10 H17 N3 O8 S C(CC(=O)N[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 3VWX - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4PNF - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4YH2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 4PNG - GSF C10 H17 N3 O8 S C(CC(=O)N[....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 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 1JLV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3WYW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 1PN9 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 4PNG - GSF C10 H17 N3 O8 S C(CC(=O)N[....
14 1R5A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
15 3G7J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
16 3F6D - GTX C16 H30 N3 O6 S CCCCCCSC[C....
17 3F63 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
18 5ZWP - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSF; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 GSF 1 1
2 GSH 0.660714 0.72549
3 GTS 0.616667 0.910714
4 GDS 0.616667 0.722222
5 GS8 0.616667 0.862745
6 GSM 0.606557 0.654545
7 AHE 0.596774 0.666667
8 HGD 0.587302 0.722222
9 TGG 0.544118 0.698113
10 GSB 0.534247 0.654545
11 BWS 0.533333 0.641509
12 0HH 0.513514 0.6
13 HGS 0.507937 0.75
14 HCG 0.5 0.711538
15 GSO 0.486842 0.642857
16 GBI 0.475 0.6
17 3GC 0.473684 0.666667
18 48T 0.452381 0.610169
19 GVX 0.430233 0.637931
20 GCG 0.415584 0.678571
21 TS5 0.4 0.660714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PNG; Ligand: GSF; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4png.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5LOL GSH 35.3488
Pocket No.: 2; Query (leader) PDB : 4PNG; Ligand: GSF; 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: 4png.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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