› 4ept

X-ray diffraction
2Å resolution

Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation

Released:
DOI: 10.2210/pdb4ept/pdb
PDB entry 4ept coloured by chain, front view.
PDB entry 4ept coloured by chain, side view.
PDB entry 4ept coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of small molecules that bind to K-Ras and inhibit Sos-mediated activation.
Sun Q, Burke JP, Phan J, Burns MC, Olejniczak ET, Waterson AG, Lee T, Rossanese OW, Fesik SW
Angew Chem Int Ed Engl 51 6140-3 (2012)
PMID: 22566140

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: 19.31 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
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

3 bound ligands:
Ligand GDP 1 x GDP
Ligand MG 1 x MG
Ligand 0QW 1 x 0QW
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BRUKER AXS MICROSTAR
Spacegroup: P63
Unit cell:
a: 93.055Å b: 93.055Å c: 37.202Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.232 0.229 0.274
Expression system: Escherichia coli

Quick links

Citations

90 review citations

Drugging the undruggable RAS: Mission possible?
Cox et al. (2014)
89 more

17 mentions without citation

Structure-based inhibitor design of mutant RAS proteins-a paradigm shift.
Nyíri et al. (2020)
16 more