BRAFV600E kinase domain in complex with chemically linked vemurafenib inhibitor vem-6-vem

Structure

x-ray diffraction · 2 distinct chains · 44% helix, 15% strand (DSSP).

Ligands and binding sites

• 6N9 · N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide · ligand · 2 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
• TMA · Tetramethylammonium ion · additive · 2 copies · chains A, B
• GOL · Glycerol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 330 Ų buried · 6 hydrogen bonds · protein-protein

Compared structures

• 5JRQ · BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-6-VEM · the same entry in another collection · chain A against A, TM-score 1.00
• P15056 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase B-RAF (P15056) · a predicted model of the same protein · chain B against A, TM-score 0.97

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P15056
• Elsewhere: RCSB PDB 5JRQ · PDBe 5JRQ · UniProt P15056