PDB Entry (1s6r) |
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PDB ID: 1s6r | Resolution: 2.24 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 14521155 | DOI: 10.1007/s00018-003-3189-2 | |
Protein |
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Protein Name: Beta-lactamase | |
Uniprot ID/ACC: Q93CA2 (Q93CA2_ENTCL) | Organism: Enterobacter cloacae |
Gene Symbol: ampC | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 4-IODO-ACETAMIDO PHENYLBORONIC ACID | ||
Canonical SMILES: OB(O)c1cccc(c1)NC(=O)CI | ||
Standard InChI: InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12) | ||
HET Code: IAP | PubChem: 4634714 | |
DrugBank: DB02122 | ChEMBL: CHEMBL1233519 | |
Molecular Formula: C8H9BINO3 | Mol. Weight: 304.97202 | logP: -0.2601 |
HBD: 3 | HBA: 3 | |
#Rotatable Bonds: 3 | TPSA: 69.56 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 64 | A | 17.86 | - | Halomethyl Carbonyl |
Binding Affinity |
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