PDB Entry (5wib) |
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PDB ID: 5wib | Resolution: 1.87 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 29229762 | DOI: 10.1042/BCJ20170702 | |
Protein |
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Protein Name: OXA-239 | |
Uniprot ID/ACC: I6YCI1 (I6YCI1_9GAMM) | Organism: Acinetobacter sp. enrichment culture clone 8407 |
Gene Symbol: OXA239 | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: Imipenem | ||
Canonical SMILES: C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC=N)=C(N2C1=O)C(O)=O | ||
Standard InChI: InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 | ||
HET Code: ID1 | PubChem: 104838 | |
DrugBank: DB01598 | ChEMBL: CHEMBL148 | |
Molecular Formula: C12H17N3O4S | Mol. Weight: 299.09396 | logP: -0.17603 |
HBD: 4 | HBA: 5 | |
#Rotatable Bonds: 7 | TPSA: 113.72 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 79 | A | 17.54 | - | Beta-Lactam |
Binding Affinity |
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