PDB Entry (2h10) |
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PDB ID: 2h10 | Resolution: 1.75 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 17002290 | DOI: 10.1021/bi060990m | |
Protein |
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Protein Name: Beta-lactamase SHV-1 | |
Uniprot ID/ACC: P0AD64 (BLA1_KLEPN) | Organism: Klebsiella pneumoniae |
Gene Symbol: bla | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: TAZOBACTAM | ||
Canonical SMILES: O=C(C1)N([C@@H]12)[C@@H](C([O-])=O)[C@](S2(=O)=O)(C)Cn3ccnn3 | ||
Standard InChI: InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/p-1/t7-,8+,10+/m1/s1 | ||
HET Code: TBE | PubChem: 7048533 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C10H11N4O5S- | Mol. Weight: 299.04556 | logP: -2.8579 |
HBD: 0 | HBA: 8 | |
#Rotatable Bonds: 3 | TPSA: 125.29 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 70 | A | 14.92 | - | Beta-Lactam |
Binding Affinity |
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- |