PDB Entry (5f9t) |
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PDB ID: 5f9t | Resolution: 2.05 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26370075 | DOI: 10.1074/jbc.M115.673632 | |
Protein |
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Protein Name: Sialidase | |
Uniprot ID/ACC: A0A0B7LH44 (A0A0B7LH44_STREE) | Organism: Streptococcus pneumoniae |
Gene Symbol: nanB_2 | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 2,3-difluoro-N-acetylneuramic acid | ||
Canonical SMILES: CC(=O)N[C@H]1[C@H](O)[C@@H](F)[C@@](F)(O[C@H]1[C@H](O)[C@@H](O)CO)C(O)=O | ||
Standard InChI: InChI=1S/C11H17F2NO8/c1-3(16)14-5-7(19)9(12)11(13,10(20)21)22-8(5)6(18)4(17)2-15/h4-9,15,17-19H,2H2,1H3,(H,14,16)(H,20,21)/t4-,5-,6+,7-,8+,9+,11+/m0/s1 | ||
HET Code: FSI | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C11H17F2NO8 | Mol. Weight: 329.09222 | logP: -2.9466 |
HBD: 6 | HBA: 7 | |
#Rotatable Bonds: 5 | TPSA: 156.55 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aliphatic Subsititution | TYR 695 | A | 18.79 | 19.84 | Alkyl Halide |
Binding Affinity |
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