PDB Entry (2wzz) |
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PDB ID: 2wzz | Resolution: 1.57 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 20044254 | DOI: 10.1016/J.BMCL.2009.12.069 | |
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: (1S,5R)-2-{[(4R)-azepan-4-yl]carbamoyl}-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid | ||
Canonical SMILES: OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@@H]1CCCNCC1 | ||
Standard InChI: InChI=1S/C12H20N4O5S/c17-11-10-9(16(11)22(19,20)21)4-7-15(10)12(18)14-8-2-1-5-13-6-3-8/h8-10,13H,1-7H2,(H,14,18)(H,19,20,21)/t8-,9-,10+/m1/s1 | ||
HET Code: ZX1 | PubChem: 24855866 | |
DrugBank: - | ChEMBL: CHEMBL598365 | |
Molecular Formula: C12H20N4O5S | Mol. Weight: 332.11545 | logP: -1.074 |
HBD: 3 | HBA: 5 | |
#Rotatable Bonds: 2 | TPSA: 119.05 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 90 | A | 13.72 | - | Beta-Lactam |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 4000 nM |