› 1kbq

X-ray diffraction
1.8Å resolution

Complex of Human NAD(P)H quinone Oxidoreductase with 5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)indole-4,7-dione (ES936)

Released:
DOI: 10.2210/pdb1kbq/pdb
PDB entry 1kbq coloured by chain, front view.
PDB entry 1kbq coloured by chain, side view.
PDB entry 1kbq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Characterization of a mechanism-based inhibitor of NAD(P)H:quinone oxidoreductase 1 by biochemical, X-ray crystallographic, and mass spectrometric approaches.
Winski SL, Faig M, Bianchet MA, Siegel D, Swann E, Fung K, Duncan MW, Moody CJ, Amzel LM, Ross D
Biochemistry 40 15135-42 (2001)
PMID: 11735396

Function and Biology Details

Reaction catalysed: 
NAD(P)H + a quinone = NAD(P)(+) + a hydroquinone
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-147405 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
NAD(P)H dehydrogenase [quinone] 1 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 273 amino acids
Theoretical weight: 30.78 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P15559 (Residues: 2-274; Coverage: 100%)
Gene names: DIA4, NMOR1, NQO1
Sequence domains: Flavodoxin-like fold
Structure domains: Rossmann fold

Ligands and Environments


Cofactor: Ligand FAD 4 x FAD
1 bound ligand:
Ligand 936 4 x 936
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X25
Spacegroup: P1
Unit cell:
a: 55.48Å b: 56.772Å c: 96.907Å
α: 77.25° β: 76.83° γ: 86.9°
R-values:
R R work R free
0.215 0.215 0.252
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Redox-directed cancer therapeutics: molecular mechanisms and opportunities.
Wondrak GT. (2009)
2 more

5 mentions without citation

Exploring off-targets and off-systems for adverse drug reactions via chemical-protein interactome--clozapine-induced agranulocytosis as a case study.
Yang et al. (2011)
4 more