PDB Entry (5v71) |
||
| ||
PDB ID: 5v71 | Resolution: 2.23 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28781083 | DOI: 10.1016/j.str.2017.07.003 | |
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: ARS-917 | ||
Canonical SMILES: Fc1ccccc1-c(c(Cl)c2)cc(c23)ncnc3N4CCN(CC4)C(=O)C=C | ||
Standard InChI: InChI=1S/C21H18ClFN4O/c1-2-20(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-19(16)24-13-25-21)14-5-3-4-6-18(14)23/h2-6,11-13H,1,7-10H2 | ||
HET Code: 8ZG | PubChem: 118018888 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C21H18ClFN4O | Mol. Weight: 396.11533 | logP: 3.9239 |
HBD: 0 | HBA: 4 | |
#Rotatable Bonds: 3 | TPSA: 49.33 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 12 | A | 103.58 | 10.41 | Vinyl Carbonyl |
Binding Affinity |
||
- |