› 5h09

X-ray diffraction
1.94Å resolution

Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-ethyl2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoate

Released:
DOI: 10.2210/pdb5h09/pdb
PDB entry 5h09 coloured by chain, front view.
PDB entry 5h09 coloured by chain, side view.
PDB entry 5h09 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Yuki H, Kikuzato K, Koda Y, Mikuni J, Tomabechi Y, Kukimoto-Niino M, Tanaka A, Shirai F, Shirouzu M, Koyama H, Honma T
Bioorg Med Chem 25 4259-4264 (2017)
PMID: 28662963

Function and Biology Details

Reaction catalysed: 
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140247 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase HCK Chain: A
Molecule details ›
Chain: A
Length: 454 amino acids
Theoretical weight: 52 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P08631 (Residues: 81-526; Coverage: 85%)
Gene name: HCK
Sequence domains:

Ligands and Environments

1 bound ligand:
Ligand OOO 1 x OOO
1 modified residue:
Ligand PTR 1 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: PHOTON FACTORY BEAMLINE AR-NE3A
Spacegroup: P212121
Unit cell:
a: 43.037Å b: 85.425Å c: 128.84Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.192 0.19 0.223
Expression system: Spodoptera frugiperda

Quick links

Citations

3 citation in other articles

Large-scale computational drug repositioning to find treatments for rare diseases.
Govindaraj et al. (2018)
2 more