PDB Entry (4nk3) |
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PDB ID: 4nk3 | Resolution: 1.9 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 24433862 | DOI: 10.1016/j.bmcl.2013.12.101 | |
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: relebactam | ||
Canonical SMILES: OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCNCC2)C1=O | ||
Standard InChI: InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1 | ||
HET Code: MK7 | PubChem: 44129647 | |
DrugBank: DB12377 | ChEMBL: CHEMBL3112741 | |
Molecular Formula: C12H20N4O6S | Mol. Weight: 348.11035 | logP: -1.1424 |
HBD: 3 | HBA: 6 | |
#Rotatable Bonds: 4 | TPSA: 128.28 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Imidazolidinone Opening | SER 90 | A | 16.78 | - | Imidazolidinone |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 465 nM |