› 4pp7

X-ray diffraction
3.4Å resolution

Highly Potent and Selective 3-N-methylquinazoline-4(3H)-one Based Inhibitors of B-RafV600E Kinase

Released:
DOI: 10.2210/pdb4pp7/pdb
PDB entry 4pp7 coloured by chain, front view.
PDB entry 4pp7 coloured by chain, side view.
PDB entry 4pp7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Highly potent and selective 3-N-methylquinazoline-4(3H)-one based inhibitors of B-Raf(V600E) kinase.
Wenglowsky S, Ren L, Grina J, Hansen JD, Laird ER, Moreno D, Dinkel V, Gloor SL, Hastings G, Rana S, Rasor K, Sturgis HL, Voegtli WC, Vigers G, Willis B, Mathieu S, Rudolph J
Bioorg Med Chem Lett 24 1923-7 (2014)
PMID: 24675381

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: 432-726; Coverage: 39%)
Gene names: BRAF, BRAF1, RAFB1
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P41212
Unit cell:
a: 107.971Å b: 107.971Å c: 151.669Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.198 0.195 0.254
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Applications of Palladium-Catalyzed C-N Cross-Coupling Reactions.
Ruiz-Castillo et al. (2016)
1 more

4 mentions without citation

Insights into the binding mode of MEK type-III inhibitors. A step towards discovering and designing allosteric kinase inhibitors across the human kinome.
Zhao et al. (2017)
3 more