› 3kf4

X-ray diffraction
1.9Å resolution

Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template

Released:
DOI: 10.2210/pdb3kf4/pdb
PDB entry 3kf4 coloured by chain, front view.
PDB entry 3kf4 coloured by chain, side view.
PDB entry 3kf4 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template.
Zhou T, Commodore L, Huang WS, Wang Y, Sawyer TK, Shakespeare WC, Clackson T, Zhu X, Dalgarno DC
Chem Biol Drug Des 75 18-28 (2010)
PMID: 19895503

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: 288 amino acids
Theoretical weight: 33.24 KDa
Source organism: Mus musculus
Expression system: Escherichia coli
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

1 bound ligand:
Ligand B90 2 x B90
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-BM
Spacegroup: P21
Unit cell:
a: 71.83Å b: 58.72Å c: 76.17Å
α: 90° β: 118.32° γ: 90°
R-values:
R R work R free
0.197 0.197 0.24
Expression system: Escherichia coli

Quick links

Citations

10 citation in other articles

Moving Beyond Active-Site Detection: MixMD Applied to Allosteric Systems.
Ghanakota et al. (2016)
9 more

7 mentions without citation

A novel mechanism by which small molecule inhibitors induce the DFG flip in Aurora A.
Martin et al. (2012)
6 more