PDB Entry (1f7b) |
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PDB ID: 1f7b | Resolution: 1.8 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 11031117 | DOI: 10.1006/jmbi.2000.4138 | |
Protein |
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Protein Name: N-acetylneuraminate lyase | |
Uniprot ID/ACC: P44539 (NANA_HAEIN) | Organism: Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) |
Gene Symbol: nanA | Gene ID: - |
Protein Class: LYASE |
Ligand |
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Ligand Name: 4-OXO-SIALIC ACID | ||
Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@](O)(CC1=O)C(O)=O)[C@H](O)[C@H](O)CO | ||
Standard InChI: InChI=1S/C11H17NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h6-9,13,16-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t6-,7-,8-,9-,11-/m1/s1 | ||
HET Code: NAU | PubChem: 71737814 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C11H17NO9 | Mol. Weight: 307.09033 | logP: -3.6636 |
HBD: 6 | HBA: 8 | |
#Rotatable Bonds: 5 | TPSA: 173.62 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Composite Reaction | LYS 164 | A | 9.91 | 6.41 | Ketone |
Binding Affinity |
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