› 5jt2

X-ray diffraction
2.7Å resolution

BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-BISAMIDE

Released:
DOI: 10.2210/pdb5jt2/pdb
PDB entry 5jt2 coloured by chain, front view.
PDB entry 5jt2 coloured by chain, side view.
PDB entry 5jt2 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Chemically Linked Vemurafenib Inhibitors Promote an Inactive BRAFV600E Conformation.
Grasso M, Estrada MA, Ventocilla C, Samanta M, Maksimoska J, Villanueva J, Winkler JD, Marmorstein R
ACS Chem Biol 11 2876-2888 (2016)
PMID: 27571413

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-147199 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase B-raf Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 280 amino acids
Theoretical weight: 31.88 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P15056 (Residues: 448-723; Coverage: 36%)
Gene names: BRAF, BRAF1, RAFB1
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand BEN 2 x BEN
Ligand 6NC 2 x 6NC
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 65.102Å b: 68.442Å c: 275.603Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.216 0.212 0.273
Expression system: Escherichia coli

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Citations

4 review citations

Targeting the ERK Signaling Pathway in Melanoma.
Savoia et al. (2019)
3 more

5 mentions without citation

Chemically Linked Vemurafenib Inhibitors Promote an Inactive BRAFV600E Conformation.
Grasso et al. (2016)
4 more