› 3ue4

X-ray diffraction
2.42Å resolution

Structural and spectroscopic analysis of the kinase inhibitor bosutinib binding to the Abl tyrosine kinase domain

Released:
DOI: 10.2210/pdb3ue4/pdb
PDB entry 3ue4 coloured by chain, front view.
PDB entry 3ue4 coloured by chain, side view.
PDB entry 3ue4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural and spectroscopic analysis of the kinase inhibitor bosutinib and an isomer of bosutinib binding to the Abl tyrosine kinase domain.
Levinson NM, Boxer SG
PLoS One 7 e29828 (2012)
PMID: 22493660

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-132602 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase ABL1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 287 amino acids
Theoretical weight: 33.22 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00519 (Residues: 229-512; Coverage: 25%)
Gene names: ABL, ABL1, JTK7
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand DB8 2 x DB8
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL12-2
Unit cell:
a: 56.86Å b: 113.76Å c: 127.64Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.192 0.188 0.249
Expression system: Escherichia coli

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Citations

20 review citations

Pushing the limits of targeted therapy in chronic myeloid leukaemia.
O'Hare et al. (2012)
19 more

23 mentions without citation

Impact of structural biologists and the Protein Data Bank on small-molecule drug discovery and development.
Burley SK. (2021)
22 more