› 2fpy

X-ray diffraction
2Å resolution

Dual binding mode of a novel series of DHODH inhibitors

Released:
DOI: 10.2210/pdb2fpy/pdb
PDB entry 2fpy coloured by chain, front view.
PDB entry 2fpy coloured by chain, side view.
PDB entry 2fpy coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Dual binding mode of a novel series of DHODH inhibitors.
Baumgartner R, Walloschek M, Kralik M, Gotschlich A, Tasler S, Mies J, Leban J
J Med Chem 49 1239-47 (2006)
PMID: 16480261

Function and Biology Details

Reaction catalysed: 
(S)-dihydroorotate + a quinone = orotate + a quinol
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-169672 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydroorotate dehydrogenase (quinone), mitochondrial Chain: A
Molecule details ›
Chain: A
Length: 395 amino acids
Theoretical weight: 43.22 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q02127 (Residues: 29-395; Coverage: 93%)
Gene name: DHODH
Sequence domains: Dihydroorotate dehydrogenase
Structure domains: Aldolase class I

Ligands and Environments


Cofactor: Ligand FMN 1 x FMN
4 bound ligands:
Ligand ACT 1 x ACT
Ligand SO4 5 x SO4
Ligand ORO 1 x ORO
Ligand ILF 1 x ILF
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: MPG/DESY, HAMBURG BEAMLINE BW6
Spacegroup: P3221
Unit cell:
a: 90.295Å b: 90.295Å c: 122.695Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.181 0.181 0.2
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

Regulation of mammalian nucleotide metabolism and biosynthesis.
Lane et al. (2015)
4 more

2 mentions without citation

Infrared, Raman, and ultraviolet absorption spectra and theoretical calculations and structure of 2,6-difluoropyridine in its ground and excited electronic states.
Sheu et al. (2013)
1 more