PDB Entry (4gd8) |
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PDB ID: 4gd8 | Resolution: 1.6 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 23145056 | DOI: 10.1371/journal.pone.0049035 | |
Protein |
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Protein Name: Beta-lactamase SHV-1 | |
Uniprot ID/ACC: P0AD64 (BLA1_KLEPN) | Organism: Klebsiella pneumoniae |
Gene Symbol: bla | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: SA3-53 | ||
Canonical SMILES: C[C@]1(COC(=O)NCCN)[C@@H](N2[C@@H](\C(=C/c3ccccn3)C2=O)S1(=O)=O)C(O)=O | ||
Standard InChI: InChI=1S/C17H20N4O7S/c1-17(9-28-16(25)20-7-5-18)12(15(23)24)21-13(22)11(14(21)29(17,26)27)8-10-4-2-3-6-19-10/h2-4,6,8,12,14H,5,7,9,18H2,1H3,(H,20,25)(H,23,24)/b11-8-/t12-,14+,17-/m0/s1 | ||
HET Code: MXF | PubChem: 49818406 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C17H20N4O7S | Mol. Weight: 424.10526 | logP: -1.0415 |
HBD: 3 | HBA: 8 | |
#Rotatable Bonds: 6 | TPSA: 168.99 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 70 | A | 16.45 | - | Beta-Lactam |
Binding Affinity |
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