› 5kyk

X-ray diffraction
2.7Å resolution

Covalent GTP-competitive inhibitors of KRAS G12C: Guanosine bisphosphonate Analogs

Released:
DOI: 10.2210/pdb5kyk/pdb
PDB entry 5kyk coloured by chain, front view.
PDB entry 5kyk coloured by chain, side view.
PDB entry 5kyk coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Covalent Guanosine Mimetic Inhibitors of G12C KRAS.
Xiong Y, Lu J, Hunter J, Li L, Scott D, Choi HG, Lim SM, Manandhar A, Gondi S, Sim T, Westover KD, Gray NS
ACS Med Chem Lett 8 61-66 (2017)
PMID: 28105276

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, C
Molecule details ›
Chains: A, B, C
Length: 169 amino acids
Theoretical weight: 19.25 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P01116 (Residues: 1-167; Coverage: 88%)
Gene names: KRAS, KRAS2, RASK2
Sequence domains: Ras family
Structure domains: P-loop containing nucleotide triphosphate hydrolases

Ligands and Environments

1 bound ligand:
Ligand 6ZD 3 x 6ZD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: C2
Unit cell:
a: 114.83Å b: 66.155Å c: 98.006Å
α: 90° β: 112.98° γ: 90°
R-values:
R R work R free
0.27 0.267 0.314
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

13 review citations

RAS Proteins and Their Regulators in Human Disease.
Simanshu et al. (2017)
12 more

6 mentions without citation

Inhibition of Nonfunctional Ras.
Nussinov et al. (2021)
5 more