› 3k5u

X-ray diffraction
2.35Å resolution

Identification, SAR Studies and X-ray Cocrystal Analysis of a Novel Furano-pyrimidine Aurora Kinase A Inhibitor

Released:
DOI: 10.2210/pdb3k5u/pdb
PDB entry 3k5u coloured by chain, front view.
PDB entry 3k5u coloured by chain, side view.
PDB entry 3k5u coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification, SAR studies, and X-ray co-crystallographic analysis of a novel furanopyrimidine aurora kinase A inhibitor.
Coumar MS, Tsai MT, Chu CY, Uang BJ, Lin WH, Chang CY, Chang TY, Leou JS, Teng CH, Wu JS, Fang MY, Chen CH, Hsu JT, Wu SY, Chao YS, Hsieh HP
ChemMedChem 5 255-67 (2010)
PMID: 20039358

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-127232 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aurora kinase A Chain: A
Molecule details ›
Chain: A
Length: 279 amino acids
Theoretical weight: 32.36 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O14965 (Residues: 123-401; Coverage: 69%)
Gene names: AIK, AIRK1, ARK1, AURA, AURKA, AYK1, BTAK, IAK1, STK15, STK6
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand PFQ 1 x PFQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSRRC BEAMLINE BL13B1
Spacegroup: P6122
Unit cell:
a: 82.313Å b: 82.313Å c: 171.741Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.242 0.23 0.26
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Computational methods in drug discovery.
Sliwoski et al. (2014)
2 more

2 mentions without citation

Pharmer: efficient and exact pharmacophore search.
Koes et al. (2011)
1 more