PDB Entry (3nde) |
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PDB ID: 3nde | Resolution: 1.7 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: - | |
Protein |
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Protein Name: Beta-lactamase | |
Uniprot ID/ACC: P9WKD3 (BLAC_MYCTU) | Organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) |
Gene Symbol: blaC | Gene ID: 45426045 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: Cephalotin | ||
Canonical SMILES: CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C2=O)C(O)=O | ||
Standard InChI: InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1 | ||
HET Code: 9EP | PubChem: 6024 | |
DrugBank: DB00456 | ChEMBL: CHEMBL617 | |
Molecular Formula: C16H16N2O6S2 | Mol. Weight: 396.04498 | logP: 0.5923 |
HBD: 2 | HBA: 7 | |
#Rotatable Bonds: 6 | TPSA: 113.01 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 84 | A | 13.41 | - | Beta-Lactam |
Binding Affinity |
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