› 3d4q

X-ray diffraction
2.8Å resolution

Pyrazole-based inhibitors of B-Raf kinase

Released:
DOI: 10.2210/pdb3d4q/pdb
PDB entry 3d4q coloured by chain, front view.
PDB entry 3d4q coloured by chain, side view.
PDB entry 3d4q coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Potent and selective pyrazole-based inhibitors of B-Raf kinase.
Hansen JD, Grina J, Newhouse B, Welch M, Topalov G, Littman N, Callejo M, Gloor S, Martinson M, Laird E, Brandhuber BJ, Vigers G, Morales T, Woessner R, Randolph N, Lyssikatos J, Olivero A
Bioorg Med Chem Lett 18 4692-5 (2008)
PMID: 18676143

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-147194 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase B-raf Chains: A, B
Molecule details ›
Chains: A, B
Length: 307 amino acids
Theoretical weight: 35.22 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P15056 (Residues: 433-726; Coverage: 38%)
Gene names: BRAF, BRAF1, RAFB1
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand SM5 2 x SM5
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-1
Spacegroup: P41212
Unit cell:
a: 100.343Å b: 100.343Å c: 162.536Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.216 0.216 0.25
Expression system: Spodoptera frugiperda

Quick links

Citations

8 review citations

The structural basis for control of eukaryotic protein kinases.
Endicott et al. (2012)
7 more

14 mentions without citation

Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening.
Ericksen et al. (2017)
13 more