MolNFT v1 · #185012 · protein

4-ethylphenol oxidase from gulosibacter chungangensis: isoeugenol complex

7PBI · FAD-binding oxidoreductase: “4-ethylphenol oxidase from gulosibacter chungangensis: isoeugenol complex”. X-ray diffraction, 2 ligands (FAD, H7Y), 20 pockets (best druggability 0.91). MolNFT v1 #185012 on GenesisL1: 3D structure…

PDB: 7PBI
Type: protein
Length: 4,192 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: FAD-binding oxidoreductase
UniProt: A0A7J5BGR1
Ligands: FAD, H7Y
Pockets: 20 · best druggability 0.91

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, E, G	FAD-binding oxidoreductase	protein	523	39% helix, 20% strand	A0A7J5BGR1
B, D, F, H	FAD-binding oxidoreductase	protein	525	39% helix, 20% strand	A0A7J5BGR1

Ligands and binding sites

FAD · Flavin-adenine dinucleotide · ligand · 8 copies · chains A, B, C, D, E, F, G, H
H7Y · Isoeugenol · ligand · 6 copies · chains A, B, C, D, E, F

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 19 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1068	0.91	0.93	137	FAD
2	687	0.90	0.95	103	FAD, H7Y
3	957	0.89	0.90	101	empty
4	486	0.88	0.95	60	FAD, H7Y
5	1182	0.88	0.89	109	empty

Interfaces

9 interfaces between chains.

E–F · 3725 Å² buried · 41 hydrogen bonds · protein-protein
G–H · 3621 Å² buried · 35 hydrogen bonds · protein-protein
C–D · 3611 Å² buried · 37 hydrogen bonds · protein-protein
A–B · 3592 Å² buried · 37 hydrogen bonds · protein-protein
A–G · 600 Å² buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 cofactor, 1 covalent (flavinylation, covalent ligand).

Compared structures

7PBI · 4-ethylphenol oxidase from Gulosibacter chungangensis: isoeugenol complex · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt A0A7J5BGR1
Elsewhere: RCSB PDB 7PBI · PDBe 7PBI · UniProt A0A7J5BGR1

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