Receptor
PDB id Resolution Class Description Source Keywords
4CHS 1.6 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF A TAU CLASS GLUTATHIONE TRANSFERASE 10 GLYCINE MAX GLYCINE MAX TRANSFERASE BIOTIC AND ABIOTIC STRESS HERBICIDE DETOXIFICA
Ref.: CATALYTIC FEATURES AND CRYSTAL STRUCTURE OF A TAU C GLUTATHIONE TRANSFERASE FROM GLYCINE MAX SPECIFICAL UPREGULATED IN RESPONSE TO SOYBEAN MOSAIC VIRUS INF BIOCHIM. BIOPHYS. ACTA V.1854 166 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GS8 A:1217;
B:1219;
 Valid;
Valid;
 none;
none;
 submit data
323.323 C10 H17 N3 O7 S C(CC(...
ACN B:1220;
 Invalid;
 none;
 submit data
58.079 C3 H6 O CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VO4 1.75 Å EC: 2.5.1.18 GLUTATHIONE TRANSFERASE FROM GLYCINE MAX GLYCINE MAX HERBICIDE GLYCINE MAX TRANSFERASE TAU CLASS GST S-(P-NITGLUTATHIONE)
Ref.: CRYSTALLOGRAPHIC AND FUNCTIONAL CHARACTERIZATION OF FLUORODIFEN-INDUCIBLE GLUTATHIONE TRANSFERASE FROM MAX REVEALS AN ACTIVE SITE TOPOGRAPHY SUITED FOR DIPHENYLETHER HERBICIDES AND A NOVEL L-SITE. J.MOL.BIOL. V. 385 984 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 2VO4 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
2 5AGY - 4NM C7 H8 N O2 S c1cc(ccc1C....
3 4CHS - GS8 C10 H17 N3 O7 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 2VO4 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
2 5AGY - 4NM C7 H8 N O2 S c1cc(ccc1C....
3 4CHS - GS8 C10 H17 N3 O7 S C(CC(=O)N[....
4 5ECS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 6EP7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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: GS8; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 GS8 1 1
2 AHE 0.781818 0.765957
3 GDS 0.777778 0.791667
4 GSM 0.763636 0.75
5 HGD 0.736842 0.791667
6 TGG 0.677419 0.765957
7 GSH 0.672727 0.840909
8 GTS 0.627119 0.785714
9 GSO 0.623188 0.734694
10 GSF 0.616667 0.862745
11 0HH 0.608696 0.679245
12 GSB 0.608696 0.75
13 GTB 0.567568 0.612903
14 GBI 0.56 0.679245
15 P9H 0.56 0.734694
16 BOB 0.545455 0.654545
17 1R4 0.545455 0.603175
18 GIP 0.545455 0.609375
19 GVX 0.544304 0.692308
20 BWS 0.542373 0.73913
21 GPR 0.538462 0.631579
22 GPS 0.538462 0.631579
23 GBP 0.538462 0.609375
24 48T 0.531646 0.692308
25 HGS 0.516129 0.826087
26 HCG 0.507937 0.822222
27 KSN 0.491228 0.666667
28 LZ6 0.482759 0.610169
29 3GC 0.482143 0.772727
30 TS4 0.480519 0.764706
31 GTX 0.459459 0.666667
32 LTX 0.4375 0.654545
33 0HG 0.435897 0.666667
34 GSN 0.428571 0.703704
35 TS5 0.423077 0.755102
36 GCG 0.421053 0.74
37 GAZ 0.420455 0.6
38 2G2 0.416667 0.625
39 GBX 0.415842 0.610169
Similar Ligands (3D)
Ligand no: 1; Ligand: GS8; Similar ligands found: 1
No: Ligand Similarity coefficient
1 MP2 0.8795
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VO4; Ligand: GTB; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 2vo4.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3WD6 GSH 40.1826
2 3WD6 GSH 40.1826
3 3WD6 GSH 40.1826
4 3WD6 GSH 40.1826
5 3WD6 GSH 40.1826
6 3WD6 GSH 40.1826
Pocket No.: 2; Query (leader) PDB : 2VO4; Ligand: GTB; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 2vo4.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4AGS GSH 31.9635
2 4AGS GSH 31.9635
3 3WD6 GSH 40.1826
4 3WD6 GSH 40.1826
5 3WD6 GSH 40.1826
6 3WD6 GSH 40.1826
7 3WD6 GSH 40.1826
8 3WD6 GSH 40.1826
Pocket No.: 3; Query (leader) PDB : 2VO4; Ligand: 4NM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2vo4.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2VO4; Ligand: 4NM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2vo4.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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