Receptor
PDB id Resolution Class Description Source Keywords
5KEJ 2.35 Å EC: 2.5.1.18 CRYSTALLOGRAPHIC STRUCTURE OF THE TAU CLASS GLUTATHIONE S-TR MIGSTU IN COMPLEX WITH S-HEXYL-GLUTATHIONE MANGIFERA INDICA DETOXIFICATION TRANSFERASE
Ref.: INSIGHTS INTO LIGAND BINDING TO A GLUTATHIONE S-TRA FROM MANGO: STRUCTURE, THERMODYNAMICS AND KINETICS. BIOCHIMIE V. 135 35 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:302;
B:302;
A:304;
A:303;
A:305;
B:303;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
GTX A:301;
B:301;
 Valid;
Valid;
 none;
none;
 Kd = 7.8 uM
392.491 C16 H30 N3 O6 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5G5F 2.3 Å EC: 2.5.1.18 CRYSTALLOGRAPHIC STRUCTURE OF THE TAU CLASS GLUTATHIONE S-TR MIGSTU IN COMPLEX WITH REDUCED GLUTATHIONE. MANGIFERA INDICA TRANSFERASE GLUTATHIONE S-TRANSFERASE TAU CLASS MANGO DETOXIFICATION REDUCED GLUTATHIONE.
Ref.: INSIGHTS INTO LIGAND BINDING TO A GLUTATHIONE S-TRA FROM MANGO: STRUCTURE, THERMODYNAMICS AND KINETICS BIOCHIMIE V. 135 35 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 5G5F Kd = 5.2 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 5KEJ Kd = 7.8 uM 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 5G5F Kd = 5.2 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 5KEJ Kd = 7.8 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1GWC - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 5G5F Kd = 5.2 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 5KEJ Kd = 7.8 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2VO4 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
5 5AGY - 4NM C7 H8 N O2 S c1cc(ccc1C....
6 4CHS - GS8 C10 H17 N3 O7 S C(CC(=O)N[....
7 1OYJ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 5ECS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 6EP7 - 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 : 5G5F; Ligand: GSH; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 5g5f.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3WD6 GSH 38.8646
2 3WD6 GSH 38.8646
3 3WD6 GSH 38.8646
4 3WD6 GSH 38.8646
5 3WD6 GSH 38.8646
Pocket No.: 2; Query (leader) PDB : 5G5F; Ligand: GSH; 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: 5g5f.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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