› 4prj

X-ray diffraction
2.8Å resolution

Aurora A kinase domain with compound 2 (N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide)

Released:
DOI: 10.2210/pdb4prj/pdb
PDB entry 4prj coloured by chain, front view.
PDB entry 4prj coloured by chain, side view.
PDB entry 4prj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
Burch JD, Lau K, Barker JJ, Brookfield F, Chen Y, Chen Y, Eigenbrot C, Ellebrandt C, Ismaili MH, Johnson A, Kordt D, MacKinnon CH, McEwan PA, Ortwine DF, Stein DB, Wang X, Winkler D, Yuen PW, Zhang Y, Zarrin AA, Pei Z
J Med Chem 57 5714-27 (2014)
PMID: 24918870

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: 269 amino acids
Theoretical weight: 31.14 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O14965 (Residues: 124-391; Coverage: 67%)
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 2VU 1 x 2VU
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: P6122
Unit cell:
a: 81.973Å b: 81.973Å c: 163.005Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.232 0.229 0.275
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Evaluation of Substituted Pyrazole-Based Kinase Inhibitors in One Decade (2011-2020): Current Status and Future Prospects.
El-Gamal et al. (2022)
1 more