Receptor
PDB id Resolution Class Description Source Keywords
6f4k 1.55 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF GLUTATHIONE TRANSFERASE OMEGA 3S FROM T VERSICOLOR IN COMPLEX WITH HEXYL-GLUTATHIONE TRAMETES VERSICOLOR GLUTATHIONE FUNGI POLYPHENOLS WOOD DECAYERS TRANSFERASE
Ref.: MOLECULAR RECOGNITION OF WOOD POLYPHENOLS BY PHASE DETOXIFICATION ENZYMES OF THE WHITE ROT TRAMETES VE SCI REP V. 8 8472 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:305;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
GOL A:302;
B:303;
B:302;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
GTX A:301;
A:300;
B:301;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
392.491 C16 H30 N3 O6 S CCCCC...
PEG B:304;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
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: 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 : 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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