PDB Entry (4hef) |
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PDB ID: 4hef | Resolution: 1.86 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 23439634 | DOI: 10.1128/AAC.02247-12 | |
Protein |
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Protein Name: Beta-lactamase | |
Uniprot ID/ACC: P24735 (AMPC_PSEAE) | Organism: Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) |
Gene Symbol: ampC | Gene ID: 878149 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: avibactam | ||
Canonical SMILES: [C@@H]12CC[C@@H](C(=O)N)N(C1)C(=O)N2OS([O-])(=O)=O | ||
Standard InChI: InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/p-1/t4-,5+/m1/s1 | ||
HET Code: NXL | PubChem: 58319026 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C7H10N3O6S- | Mol. Weight: 264.02957 | logP: -1.8679 |
HBD: 1 | HBA: 6 | |
#Rotatable Bonds: 3 | TPSA: 133.07 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Imidazolidinone Opening | SER 90 | A | 14.95 | - | Imidazolidinone |
Binding Affinity |
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