› 3vs7

X-ray diffraction
3Å resolution

Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Released:
DOI: 10.2210/pdb3vs7/pdb
PDB entry 3vs7 coloured by chain, front view.
PDB entry 3vs7 coloured by chain, side view.
PDB entry 3vs7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A pyrrolo-pyrimidine derivative targets human primary AML stem cells in vivo.
Saito Y, Yuki H, Kuratani M, Hashizume Y, Takagi S, Honma T, Tanaka A, Shirouzu M, Mikuni J, Handa N, Ogahara I, Sone A, Najima Y, Tomabechi Y, Wakiyama M, Uchida N, Tomizawa-Murasawa M, Kaneko A, Tanaka S, Suzuki N, Kajita H, Aoki Y, Ohara O, Shultz LD, Fukami T, Goto T, Taniguchi S, Yokoyama S, Ishikawa F
Sci Transl Med 5 181ra52 (2013)
PMID: 23596204

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 Chains: A, B
Molecule details ›
Chains: A, B
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:
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand KS1 2 x KS1
Ligand CA 2 x CA
Ligand CL 2 x CL
1 modified residue:
Ligand PTR 2 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: PHOTON FACTORY BEAMLINE BL-1A
Spacegroup: P212121
Unit cell:
a: 72.8Å b: 96.02Å c: 182.92Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.29 0.233 0.29
Expression system: Spodoptera frugiperda

Quick links

Citations

8 review citations

Targeting acute myeloid leukemia stem cells: a review and principles for the development of clinical trials.
Pollyea et al. (2014)
7 more

2 mentions without citation

Delineation of Polypharmacology across the Human Structural Kinome Using a Functional Site Interaction Fingerprint Approach.
Zhao et al. (2016)
1 more