Crystal structure of small molecule ars-853 covalently bound to K-RAS G12C

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 25% strand (DSSP).

Ligands and binding sites

• 5UT · 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one · ligand · chains A
• GLY · Glycine · ligand · chains A
• GDP · Guanosine-5'-diphosphate · ligand · chains A
• MG · Magnesium ion · metal · chains A
• GOL · Glycerol · additive · 2 copies · chains A

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

Pockets

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

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

• 5F2E · Crystal Structure of small molecule ARS-853 covalently bound to K-Ras G12C · the same entry in another collection · chain A against A, TM-score 1.00
• P01116 · AlphaFold monomer V2.0 prediction for GTPase KRAS (P01116) · a predicted model of the same protein · chain A against A, TM-score 0.94

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 P01116
• Elsewhere: RCSB PDB 5F2E · PDBe 5F2E · UniProt P01116