Crystal structure of wild type braf kinase domain in complex with organometallic inhibitor CNS292

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 14% strand (DSSP).

Ligands and binding sites

• RSW · [(1,2,3,4,5,6-eta)-(1S,2R,3R,4R,5S,6S)-1-carboxycyclohexane-1,2,3,4,5,6-hexayl](chloro)(3-methyl-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ide-kappa~2~N~1~,N~12~)ruthenium(1+) · ligand · chains A

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

Pockets

7 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1168 Ų buried · 15 hydrogen bonds · protein-protein

Compared structures

• 3Q4C · Crystal Structure of Wild Type BRAF kinase domain in complex with organometallic… · 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 0.95

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 3Q4C · PDBe 3Q4C · UniProt P15056