PDB Entry (2db4) |
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PDB ID: 2db4 | Resolution: 2.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21813759 | DOI: 10.1073/pnas.1103287108 | |
Protein |
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Protein Name: V-type sodium ATPase subunit K | |
Uniprot ID/ACC: P43457 (NTPK_ENTHA) | Organism: Enterococcus hirae (strain ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258 / NCTC 12367 / WDCM 00089 / R) |
Gene Symbol: ntpK | Gene ID: 56786930 |
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 139 | I | 26.78 | 6.8 | Carbodiimide |
Binding Affinity |
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