PDB Entry (5vbe)
PDB ID: 5vbe Resolution: 1.57 Å Exp. Method: X-RAY DIFFRACTION
PMID: 29033317 DOI: 10.1016/j.chembiol.2017.08.025
Protein
Protein Name: GTPase HRas
Uniprot ID/ACC: P01112 (RASH_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: HRAS Gene ID: 3265
Protein Class: SIGNALING PROTEIN
Ligand
Ligand Name:   2C07
Canonical SMILES:   COc1ccc(cc1)-n1ncc(C(=O)NCCCSSCCN(C)C)c1C(F)(F)F
Standard InChI:   InChI=1S/C19H25F3N4O2S2/c1-25(2)10-12-30-29-11-4-9-23-18(27)16-13-24-26(17(16)19(20,21)22)14-5-7-15(28-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,23,27)
HET Code:   92V PubChem:   135126250
DrugBank:   - ChEMBL:   -
Molecular Formula:   C19H25F3N4O2S2 Mol. Weight:   462.13712 logP:   3.9626
HBD:   1 HBA:   7
#Rotatable Bonds:   11 TPSA:   59.39
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Disulfide Formation CYS 72 A 21.05 99.99 Disulfide
Binding Affinity
-