PDB Entry (1ghm) |
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PDB ID: 1ghm | Resolution: 1.86 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 11327855 | DOI: 10.1021/bi002277h | |
Protein |
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Protein Name: Beta-lactamase | |
Uniprot ID/ACC: P00807 (BLAC_STAAU) | Organism: Staphylococcus aureus |
Gene Symbol: blaZ | Gene ID: 29754060 |
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 | A | 11.6 | - | Beta-Lactam |
Binding Affinity |
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