B-RAF V600E structure bound to a new inhibitor

Structure

x-ray diffraction · 2 distinct chains · 44% helix, 16% strand (DSSP).

Ligands and binding sites

• 5I4 · ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide · ligand · 2 copies · chains A, B

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

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2259 Ų buried · 33 hydrogen bonds · protein-protein

Compared structures

• 7P3V · B-Raf V600E structure bound to a new inhibitor · 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 A against A, TM-score 0.93

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 7P3V · PDBe 7P3V · UniProt P15056