Receptor
PDB id Resolution Class Description Source Keywords
6F51 1.92 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF GLUTATHIONE TRANSFERASE OMEGA 3S FROM T VERSICOLOR IN COMPLEX WITH GLUTATHIONYL-PHENYLACETOPHENONE 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
PEG B:501;
B:503;
 Invalid;
Invalid;
 none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
CA B:504;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
CNZ A:500;
B:502;
 Valid;
Valid;
 none;
none;
 submit data
502.56 C24 H28 N3 O7 S c1ccc...
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: CNZ; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 CNZ 1 1
2 48T 0.792683 0.977778
3 1R4 0.542553 0.7
4 GTX 0.54023 0.716981
5 0HG 0.533333 0.82
6 GSB 0.457447 0.888889
7 GSO 0.452632 0.911111
8 HGD 0.420455 0.705882
9 0HH 0.412371 0.698113
10 AHE 0.409091 0.787234
11 ABY 0.408163 0.788462
12 P9H 0.401961 0.829787
Similar Ligands (3D)
Ligand no: 1; Ligand: CNZ; Similar ligands found: 0
No: Ligand Similarity coefficient
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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