› 3ms9

X-ray diffraction
1.8Å resolution

ABL kinase in complex with imatinib and a fragment (FRAG1) in the myristate pocket

Released:
DOI: 10.2210/pdb3ms9/pdb
PDB entry 3ms9 coloured by chain, front view.
PDB entry 3ms9 coloured by chain, side view.
PDB entry 3ms9 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Binding or bending: distinction of allosteric Abl kinase agonists from antagonists by an NMR-based conformational assay.
Jahnke W, Grotzfeld RM, Pellé X, Strauss A, Fendrich G, Cowan-Jacob SW, Cotesta S, Fabbro D, Furet P, Mestan J, Marzinzik AL
J Am Chem Soc 132 7043-8 (2010)
PMID: 20450175

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-132624 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase ABL1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 293 amino acids
Theoretical weight: 33.74 KDa
Source organism: Mus musculus
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P00520 (Residues: 229-515; Coverage: 26%)
Gene names: Abl, Abl1
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand STI 2 x STI
Ligand MS9 2 x MS9
Ligand CL 6 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: F222
Unit cell:
a: 115.783Å b: 147.346Å c: 152.833Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.186 0.234
Expression system: Spodoptera frugiperda

Quick links

Citations

12 review citations

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

6 mentions without citation

In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs.
Gagic et al. (2019)
5 more