PDB Entry (5ghy) |
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PDB ID: 5ghy | Resolution: 2.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28100776 | DOI: 10.1074/jbc.M116.764340 | |
Protein |
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Protein Name: Beta-lactamase | |
Uniprot ID/ACC: P00808 (BLAC_BACLI) | Organism: Bacillus licheniformis |
Gene Symbol: penP | Gene ID: 56670005 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: cephaloridine | ||
Canonical SMILES: OC(=O)C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12 | ||
Standard InChI: InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p+1/t15-,18-/m1/s1 | ||
HET Code: CED | PubChem: 5774 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C19H18N3O4S2+ | Mol. Weight: 416.07333 | logP: 1.0169 |
HBD: 2 | HBA: 5 | |
#Rotatable Bonds: 6 | TPSA: 90.59 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 70 | B | 15.5 | - | Beta-Lactam |
Binding Affinity |
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