› 5f2e

X-ray diffraction
1.4Å resolution

Crystal Structure of small molecule ARS-853 covalently bound to K-Ras G12C

Released:
DOI: 10.2210/pdb5f2e/pdb
PDB entry 5f2e coloured by chain, front view.
PDB entry 5f2e coloured by chain, side view.
PDB entry 5f2e coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Selective Inhibition of Oncogenic KRAS Output with Small Molecules Targeting the Inactive State.
Patricelli MP, Janes MR, Li LS, Hansen R, Peters U, Kessler LV, Chen Y, Kucharski JM, Feng J, Ely T, Chen JH, Firdaus SJ, Babbar A, Ren P, Liu Y
Cancer Discov 6 316-29 (2016)
PMID: 26739882

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 Chain: A
Molecule details ›
Chain: A
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

5 bound ligands:
Ligand MG 1 x MG
Ligand GOL 2 x GOL
Ligand 5UT 1 x 5UT
Ligand GLY 1 x GLY
Ligand GDP 1 x GDP
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: P212121
Unit cell:
a: 39.11Å b: 43.08Å c: 93.96Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.152 0.15 0.176
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

162 review citations

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

18 mentions without citation

Drugging Ras GTPase: a comprehensive mechanistic and signaling structural view.
Lu et al. (2016)
17 more