Receptor
PDB id Resolution Class Description Source Keywords
5FXD 1.7 Å EC: 1.1.3.38 CRYSTAL STRUCTURE OF EUGENOL OXIDASE IN COMPLEX WITH ISOEUGE RHODOCOCCUS JOSTII RHA1 OXIDOREDUCTASE BIOCATALYSIS SELECTIVE OXIDATION KINETIC RESOLUTION OXIDASES EUGENOL
Ref.: BIOCATALYTIC PROPERTIES AND STRUCTURAL ANALYSIS OF OXIDASE FROM RHODOCOCCUS JOSTII RHA1: A VERSATILE O BIOCATALYST. CHEMBIOCHEM V. 17 1359 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H7Y A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
164.201 C10 H12 O2 C/C=C...
GOL A:1527;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
FAD A:600;
B:600;
Invalid;
Invalid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FXD 1.7 Å EC: 1.1.3.38 CRYSTAL STRUCTURE OF EUGENOL OXIDASE IN COMPLEX WITH ISOEUGE RHODOCOCCUS JOSTII RHA1 OXIDOREDUCTASE BIOCATALYSIS SELECTIVE OXIDATION KINETIC RESOLUTION OXIDASES EUGENOL
Ref.: BIOCATALYTIC PROPERTIES AND STRUCTURAL ANALYSIS OF OXIDASE FROM RHODOCOCCUS JOSTII RHA1: A VERSATILE O BIOCATALYST. CHEMBIOCHEM V. 17 1359 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5FXF - BEZ C7 H6 O2 c1ccc(cc1)....
2 5FXD - H7Y C10 H12 O2 C/C=C/c1cc....
3 5FXE - CIY C10 H10 O3 COc1cc(ccc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5FXF - BEZ C7 H6 O2 c1ccc(cc1)....
2 5FXD - H7Y C10 H12 O2 C/C=C/c1cc....
3 5FXE - CIY C10 H10 O3 COc1cc(ccc....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1E8G Kd = 1.8 uM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1QLU Kd = 22 uM EUG C10 H12 O2 C/C=C/c1cc....
3 1QLT Kd = 4.6 mM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 5FXF - BEZ C7 H6 O2 c1ccc(cc1)....
5 5FXD - H7Y C10 H12 O2 C/C=C/c1cc....
6 5FXE - CIY C10 H10 O3 COc1cc(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H7Y; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 H7Y 1 1
2 EUG 1 1
3 N7I 0.682927 0.703704
4 CIY 0.658537 0.863636
5 FER 0.627907 0.76
6 C9M 0.613636 0.740741
7 V55 0.575 0.818182
8 4M4 0.575 0.904762
9 ZYC 0.529412 0.689655
10 CUR 0.5 0.689655
11 3Z7 0.404762 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FXD; Ligand: H7Y; 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: 5fxd.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5FXD; Ligand: H7Y; 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: 5fxd.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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