PDB Entry (1e79)
PDB ID: 1e79 Resolution: 2.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 11062563 DOI: 10.1038/80981
Protein
Protein Name: ATP synthase subunit beta, mitochondrial
Uniprot ID/ACC: P00829 (ATPB_BOVIN) Organism: Bos taurus (Bovine)
Gene Symbol: ATP5F1B Gene ID: 327675
Protein Class: HYDROLASE
Ligand
Ligand Name:   N,N′-dicyclohexylcarbodiimide
Canonical SMILES:   C1CCCCC1N=C=NC2CCCCC2
Standard InChI:   InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2
HET Code:   DCW PubChem:   10868
DrugBank:   - ChEMBL:   CHEMBL162598
Molecular Formula:   C13H22N2 Mol. Weight:   206.1783 logP:   3.8257
HBD:   0 HBA:   2
#Rotatable Bonds:   2 TPSA:   24.72
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Addition to a Double Bond GLU 199 D 80.04 8.15 Carbodiimide
Binding Affinity
-