PDB Entry (4lyj)
PDB ID: 4lyj Resolution: 1.93 Å Exp. Method: X-RAY DIFFRACTION
PMID: 24256730 DOI: 10.1038/nature12796
Protein
Protein Name: GTPase KRas
Uniprot ID/ACC: P01116 (RASK_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: KRAS Gene ID: 3845
Protein Class: SIGNALING PROTEIN
Ligand
Ligand Name:   N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethenesulfonamide
Canonical SMILES:   COc1cc(Cl)c(I)cc1NCC(=O)N2CCC(CC2)NS(=O)(=O)C=C
Standard InChI:   InChI=1S/C16H21ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h3,8-9,11,19-20H,1,4-7,10H2,2H3
HET Code:   21F PubChem:   71761630
DrugBank:   - ChEMBL:   CHEMBL4278453
Molecular Formula:   C16H21ClIN3O4S Mol. Weight:   512.9986 logP:   2.419
HBD:   2 HBA:   5
#Rotatable Bonds:   7 TPSA:   87.74
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 12 A 122.09 10.01 Vinyl Sulfonyl
Binding Affinity
-