PDB Entry (5fse) |
||
| ||
PDB ID: 5fse | Resolution: 2.07 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26961812 | DOI: 10.1039/C6DT00652C | |
Protein |
|
Protein Name: Urease subunit alpha | |
Uniprot ID/ACC: P41020 (URE1_SPOPA) | Organism: Sporosarcina pasteurii (Bacillus pasteurii) |
Gene Symbol: ureC | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
||
Ligand Name: Benzoquinone | ||
Canonical SMILES: O=C1C=CC(=O)C=C1 | ||
Standard InChI: InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H | ||
HET Code: HQE | PubChem: 4650 | |
DrugBank: - | ChEMBL: CHEMBL8320 | |
Molecular Formula: C6H4O2 | Mol. Weight: 108.021126 | logP: 0.2506 |
HBD: 0 | HBA: 2 | |
#Rotatable Bonds: 0 | TPSA: 34.14 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 555 | C | 24.01 | 11.59 | Vinyl Carbonyl |
Binding Affinity |
||
- |