› 5m53

X-ray diffraction
1.9Å resolution

Nek2 bound to arylaminopurine inhibitor 11

Released:
DOI: 10.2210/pdb5m53/pdb
PDB entry 5m53 coloured by chain, front view.
PDB entry 5m53 coloured by chain, side view.
PDB entry 5m53 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-guided design of purine-based probes for selective Nek2 inhibition.
Coxon CR, Wong C, Bayliss R, Boxall K, Carr KH, Fry AM, Hardcastle IR, Matheson CJ, Newell DR, Sivaprakasam M, Thomas H, Turner D, Yeoh S, Wang LZ, Griffin RJ, Golding BT, Cano C
Oncotarget 8 19089-19124 (2017)
PMID: 27833088

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-156438 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase Nek2 Chain: A
Molecule details ›
Chain: A
Length: 279 amino acids
Theoretical weight: 32.63 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P51955 (Residues: 1-271; Coverage: 61%)
Gene names: NEK2, NEK2A, NLK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand 7GJ 1 x 7GJ
Ligand PEG 2 x PEG
Ligand EDO 6 x EDO
Ligand PO4 4 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P212121
Unit cell:
a: 56.416Å b: 73.491Å c: 74.435Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.198 0.196 0.235
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Mitotic Regulation by NEK Kinase Networks.
Fry et al. (2017)
2 more

3 mentions without citation

Nek2 Kinase Signaling in Malaria, Bone, Immune and Kidney Disorders to Metastatic Cancers and Drug Resistance: Progress on Nek2 Inhibitor Development.
Dana et al. (2022)
2 more