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X-ray diffraction
1.98Å resolution

Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity

Released:
DOI: 10.2210/pdb3gam/pdb
PDB entry 3gam coloured by chain, front view.
PDB entry 3gam coloured by chain, side view.
PDB entry 3gam coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
Maiti A, Reddy PV, Sturdy M, Marler L, Pegan SD, Mesecar AD, Pezzuto JM, Cushman M
J Med Chem 52 1873-84 (2009)
PMID: 19265439

Function and Biology Details

Reaction catalysed: 
1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide + a quinone = 1-(beta-D-ribofuranosyl)nicotinamide + a quinol
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-538186 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Ribosyldihydronicotinamide dehydrogenase [quinone] Chains: A, B
Molecule details ›
Chains: A, B
Length: 231 amino acids
Theoretical weight: 25.98 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P16083 (Residues: 1-231; Coverage: 100%)
Gene names: NMOR2, NQO2
Sequence domains: Flavodoxin-like fold
Structure domains: Rossmann fold

Ligands and Environments


Cofactor: Ligand FAD 2 x FAD
2 bound ligands:
Ligand MXX 2 x MXX
Ligand ZN 2 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-BM
Spacegroup: P212121
Unit cell:
a: 56.346Å b: 83.889Å c: 106.696Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.187 0.239
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Natural compounds with aromatase inhibitory activity: an update.
Balunas et al. (2010)
2 more