Receptor
PDB id Resolution Class Description Source Keywords
6F68 1.7 Å EC: 2.-.-.- CRYSTAL STRUCTURE GLUTATHIONE TRANSFERASE OMEGA 3S FROM TRAM VERSICOLOR IN COMPLEX WITH 2,4,4'-TRIHYDROXYBENZOPHENONE 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 A:303;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
GSH A:302;
B:303;
Valid;
Valid;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
GOL A:304;
B:305;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
4EU B:302;
A:301;
Valid;
Valid;
none;
none;
submit data
230.216 C13 H10 O4 c1cc(...
PG4 B:301;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
CA B:304;
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
6F68 1.7 Å EC: 2.-.-.- CRYSTAL STRUCTURE GLUTATHIONE TRANSFERASE OMEGA 3S FROM TRAM VERSICOLOR IN COMPLEX WITH 2,4,4'-TRIHYDROXYBENZOPHENONE 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
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 6F69 - CUH C13 H10 O4 c1ccc(cc1)....
2 6F67 - CUQ C13 H10 O3 c1ccc(cc1)....
3 6F51 - CNZ C24 H28 N3 O7 S c1ccc(cc1)....
4 6F68 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 6F6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 6F4F - GDN C16 H19 N5 O10 S c1cc(c(cc1....
7 6F4K - GTX C16 H30 N3 O6 S CCCCCCSC[C....
8 6F66 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 6F4B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 6F69 - CUH C13 H10 O4 c1ccc(cc1)....
2 6F67 - CUQ C13 H10 O3 c1ccc(cc1)....
3 6F51 - CNZ C24 H28 N3 O7 S c1ccc(cc1)....
4 6F68 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 6F6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 6F4F - GDN C16 H19 N5 O10 S c1cc(c(cc1....
7 6F4K - GTX C16 H30 N3 O6 S CCCCCCSC[C....
8 6F66 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 6F4B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 6F69 - CUH C13 H10 O4 c1ccc(cc1)....
2 6F67 - CUQ C13 H10 O3 c1ccc(cc1)....
3 6F51 - CNZ C24 H28 N3 O7 S c1ccc(cc1)....
4 6F68 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 6F6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 6F4F - GDN C16 H19 N5 O10 S c1cc(c(cc1....
7 6F4K - GTX C16 H30 N3 O6 S CCCCCCSC[C....
8 6F66 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 6F4B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 6F71 - CWE C15 H12 O5 c1cc(ccc1[....
11 6F70 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 GSO 0.521127 0.857143
20 BOB 0.493506 0.75
21 GTB 0.493333 0.631579
22 GBI 0.486842 0.782609
23 48T 0.481013 0.8
24 GTD 0.480519 0.6
25 ESG 0.480519 0.62069
26 L9X 0.480519 0.62069
27 1R4 0.474359 0.62069
28 GIP 0.474359 0.6
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 GPR 0.468354 0.72
32 GAZ 0.457831 0.679245
33 GVX 0.45679 0.8
34 HFV 0.447761 0.8
35 ASV 0.446154 0.9
36 GNB 0.445783 0.6
37 VB1 0.444444 0.9
38 W05 0.444444 0.923077
39 LZ6 0.436782 0.692308
40 ACV 0.430769 0.878049
41 CDH 0.424242 0.818182
42 BCV 0.424242 0.9
43 2G2 0.42029 0.615385
44 HGA 0.42 0.622222
45 MEQ 0.411765 0.658537
46 M8F 0.411765 0.837209
47 TS4 0.410256 0.804348
48 M9F 0.405797 0.837209
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
51 M2W 0.4 0.8
Ligand no: 2; Ligand: 4EU; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 4EU 1 1
2 CUT 0.658537 0.954545
3 27M 0.638889 1
4 DOB 0.512821 0.869565
5 DBE 0.5 0.772727
6 2FY 0.454545 0.703704
7 HCC 0.45098 0.956522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6F68; Ligand: 4EU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6f68.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6F68; 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: 6f68.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6F68; 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: 3) in the query (biounit: 6f68.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6F68; Ligand: 4EU; 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: 6f68.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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