› 3vs1

X-ray diffraction
2.46Å resolution

Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea

Released:
DOI: 10.2210/pdb3vs1/pdb
PDB entry 3vs1 coloured by chain, front view.
PDB entry 3vs1 coloured by chain, side view.
PDB entry 3vs1 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 CA 2 x CA
Ligand CL 2 x CL
Ligand VSA 2 x VSA
1 modified residue:
Ligand PTR 2 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL32XU
Spacegroup: P21
Unit cell:
a: 49.03Å b: 73.27Å c: 179.85Å
α: 90° β: 96.21° γ: 90°
R-values:
R R work R free
0.281 0.24 0.281
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