› 6iq5

X-ray diffraction
3.7Å resolution

Crystal Structure of CYP1B1 and Inhibitor Having Azide Group

Released:
DOI: 10.2210/pdb6iq5/pdb
PDB entry 6iq5 coloured by chain, front view.
PDB entry 6iq5 coloured by chain, side view.
PDB entry 6iq5 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and synthesis of selective CYP1B1 inhibitor via dearomatization of α-naphthoflavone.
Kubo M, Yamamoto K, Itoh T
Bioorg Med Chem 27 285-304 (2019)
PMID: 30553624

Function and Biology Details

Reactions catalysed: 
RH + [reduced NADPH--hemoprotein reductase] + O(2) = ROH + [oxidized NADPH--hemoprotein reductase] + H(2)O
A hydroperoxy icosatetraenoate = an oxoicosatetraenoate + H(2)O
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-172554 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cytochrome P450 1B1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 463 amino acids
Theoretical weight: 52.27 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q16678 (Residues: 68-530; Coverage: 85%)
Gene name: CYP1B1
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
1 bound ligand:
Ligand AQ0 1 x AQ0
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PHOTON FACTORY BEAMLINE AR-NW12A
Spacegroup: I41
Unit cell:
a: 135.19Å b: 135.19Å c: 302.17Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.356 0.356 0.396
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Artificial Intelligence in Drug Metabolism and Excretion Prediction: Recent Advances, Challenges, and Future Perspectives.
Tran et al. (2023)
3 other articles

2 mentions without citation

Computational Investigation of Ligand Binding of Flavonoids in Cytochrome P450 Receptors.
Odoemelam et al. (2022)
1 more