PDB Entry (5tym) |
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PDB ID: 5tym | Resolution: 1.84 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31575743 | DOI: 10.1073/pnas.1909130116 | |
Protein |
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Protein Name: Carboxylic ester hydrolase | |
Uniprot ID/ACC: Q25252 (Q25252_LUCCU) | Organism: Lucilia cuprina (Green bottle fly) (Australian sheep blowfly) |
Gene Symbol: LcaE7 | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: [3-bromo-5-(pyrrolidin-1-yl)phenyl]boronic acid | ||
Canonical SMILES: OB(O)c1cc(Br)cc(c1)N2CCCC2 | ||
Standard InChI: InChI=1S/C10H13BBrNO2/c12-9-5-8(11(14)15)6-10(7-9)13-3-1-2-4-13/h5-7,14-15H,1-4H2 | ||
HET Code: 7NS | PubChem: 53216507 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C10H13BBrNO2 | Mol. Weight: 269.02228 | logP: 0.7291 |
HBD: 2 | HBA: 3 | |
#Rotatable Bonds: 2 | TPSA: 43.7 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 218 | A | 14.69 | - | Boronic Acid |
Binding Affinity |
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