PDB Entry (1e79) |
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PDB ID: 1e79 | Resolution: 2.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 11062563 | DOI: 10.1038/80981 | |
Protein |
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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 |
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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 |
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