› 5v9u

X-ray diffraction
1.38Å resolution

Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C

Released:
DOI: 10.2210/pdb5v9u/pdb
PDB entry 5v9u coloured by chain, front view.
PDB entry 5v9u coloured by chain, side view.
PDB entry 5v9u coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Targeting KRAS Mutant Cancers with a Covalent G12C-Specific Inhibitor.
Janes MR, Zhang J, Li LS, Hansen R, Peters U, Guo X, Chen Y, Babbar A, Firdaus SJ, Darjania L, Feng J, Chen JH, Li S, Li S, Long YO, Thach C, Liu Y, Zarieh A, Ely T, Kucharski JM, Kessler LV, Wu T, Yu K, Wang Y, Yao Y, Deng X, Zarrinkar PP, Brehmer D, Dhanak D, Lorenzi MV, Hu-Lowe D, Patricelli MP, Ren P, Liu Y
Cell 172 578-589.e17 (2018)
PMID: 29373830

Function and Biology Details

Reaction catalysed: 
GTP + H(2)O = GDP + phosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133991 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
GTPase KRas, N-terminally processed Chains: A, B
Molecule details ›
Chains: A, B
Length: 170 amino acids
Theoretical weight: 19.35 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P01116 (Residues: 1-169; Coverage: 89%)
Gene names: KRAS, KRAS2, RASK2
Sequence domains: Ras family
Structure domains: P-loop containing nucleotide triphosphate hydrolases

Ligands and Environments

4 bound ligands:
Ligand CA 6 x CA
Ligand 91S 2 x 91S
Ligand GOL 4 x GOL
Ligand GDP 2 x GDP
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P1
Unit cell:
a: 33.44Å b: 39.74Å c: 61.78Å
α: 77.48° β: 81.97° γ: 77.2°
R-values:
R R work R free
0.151 0.149 0.189
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

193 review citations

Targeting apoptosis in cancer therapy.
Carneiro et al. (2020)
192 more

25 mentions without citation

Pharmacological targeting of RAS: Recent success with direct inhibitors.
O'Bryan JP. (2019)
24 more