Receptor
PDB id Resolution Class Description Source Keywords
6HPE 1.45 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF GLUTATHIONE TRANSFERASE OMEGA 3S FROM T VERSICOLOR IN COMPLEX WITH THE GLUTATHIONE ADDUCT OF PHENETI SOTHIOCYANATE TRAMETES VERSICOLOR GLUTATHIONE TRANSFERASE TRANSFERASE
Ref.: THE STRUCTURE OF TRAMETES VERSICOLOR GLUTATHIONE TR OMEGA 3S BOUND TO ITS CONJUGATION PRODUCT GLUTATHIONYL-PHENETHYLTHIOCARBAMATE REVEALS PLASTIC ITS ACTIVE SITE. PROTEIN SCI. V. 28 1143 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GVX B:302;
A:301;
 Valid;
Valid;
 none;
none;
 submit data
470.563 C19 H26 N4 O6 S2 c1ccc...
GOL B:306;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
PEG B:305;
A:302;
B:304;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
PG4 B:301;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
CA B:303;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HPE 1.45 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF GLUTATHIONE TRANSFERASE OMEGA 3S FROM T VERSICOLOR IN COMPLEX WITH THE GLUTATHIONE ADDUCT OF PHENETI SOTHIOCYANATE TRAMETES VERSICOLOR GLUTATHIONE TRANSFERASE TRANSFERASE
Ref.: THE STRUCTURE OF TRAMETES VERSICOLOR GLUTATHIONE TR OMEGA 3S BOUND TO ITS CONJUGATION PRODUCT GLUTATHIONYL-PHENETHYLTHIOCARBAMATE REVEALS PLASTIC ITS ACTIVE SITE. PROTEIN SCI. V. 28 1143 2019
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 6F69 - CUH C13 H10 O4 c1ccc(cc1)....
2 6HPE - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
3 6F67 - CUQ C13 H10 O3 c1ccc(cc1)....
4 6F51 - CNZ C24 H28 N3 O7 S c1ccc(cc1)....
5 6F68 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 6F6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 6F4F - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 6F4K - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 6F66 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 6F4B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 6F69 - CUH C13 H10 O4 c1ccc(cc1)....
2 6HPE - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
3 6F67 - CUQ C13 H10 O3 c1ccc(cc1)....
4 6F51 - CNZ C24 H28 N3 O7 S c1ccc(cc1)....
5 6F68 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 6F6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 6F4F - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 6F4K - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 6F66 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 6F4B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 6F69 - CUH C13 H10 O4 c1ccc(cc1)....
2 6HPE - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
3 6F67 - CUQ C13 H10 O3 c1ccc(cc1)....
4 6F51 - CNZ C24 H28 N3 O7 S c1ccc(cc1)....
5 6F68 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 6F6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 6F4F - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 6F4K - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 6F66 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 6F4B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 6F71 - CWE C15 H12 O5 c1cc(ccc1[....
12 6F70 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GVX; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 GVX 1 1
2 GSB 0.611765 0.866667
3 GSO 0.568182 0.847826
4 GS8 0.544304 0.692308
5 AHE 0.530864 0.765957
6 GDS 0.525 0.755102
7 HGD 0.52439 0.755102
8 P9H 0.521277 0.888889
9 GBI 0.521277 0.78
10 GSM 0.518519 0.75
11 48T 0.515464 0.795918
12 GTB 0.510638 0.639344
13 GDN 0.494845 0.615385
14 GPR 0.489796 0.754717
15 GPS 0.489796 0.754717
16 1R4 0.479592 0.629032
17 TGG 0.477273 0.804348
18 GTS 0.46988 0.612903
19 GIP 0.464646 0.688525
20 GBP 0.46 0.688525
21 0HH 0.457447 0.711538
22 GSH 0.45679 0.8
23 GNB 0.456311 0.66129
24 GTD 0.454545 0.609375
25 LZ6 0.448598 0.727273
26 BOB 0.435644 0.716981
27 GSF 0.430233 0.637931
28 VWW 0.428571 0.787234
29 L9X 0.425743 0.603175
30 ESG 0.425743 0.603175
31 TS4 0.4 0.698113
Similar Ligands (3D)
Ligand no: 1; Ligand: GVX; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GTX 0.8879
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HPE; Ligand: GVX; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 6hpe.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4AGS GSH 31.3008
2 4AGS GSH 31.3008
3 4AGS GSH 31.3008
4 1GWC GTX 33.0435
5 5LOL GSH 38.1395
6 1OYJ GSH 41.5584
Pocket No.: 2; Query (leader) PDB : 6HPE; Ligand: GVX; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 6hpe.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4AGS GSH 31.3008
2 4AGS GSH 31.3008
3 4AGS GSH 31.3008
4 4AGS GSH 31.3008
5 4AGS GSH 31.3008
6 5LOL GSH 38.1395
7 1OYJ GSH 41.5584
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