Structure of PDB 4h52 Chain B Binding Site BS02

Receptor Information

>4h52 Chain B (length=388) Species: 382827 (Influenza A virus (A/RI/5+/1957(H2N2)))

VEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQ
FALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSSS
SCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECV
CINGTCTVVMTDGSASGRADTRILFIEEGKIVHISPLSGSAQHIEECSCY
PRYPGVRCICRDNWKGSNRPVVDINMEDYSIDSSYVCSGLVGDTPRNDDS
SSNSNCRNPNNERGTQGVKGWAFDNGNDLWMGRTISKESRSGYETFKVIG
GWSTPNSKSQVNRQVIVDNNNWSGYSGIFSVEGKSCINRCFYVELIRGRP
QETRVWWTSNSIVVFCGTSGTYGTGSWPDGANINFMPI

Ligand information

• Ligand ID: FSI
• InChI: InChI=1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9-,11+/m1/s1
• InChIKey: ALJLGESFXXDPKH-RISWTRDCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(=O)N[C@@H]1[C@H]([C@H]([C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)F)O
  OpenEye OEToolkits 1.7.6: CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(C(=O)O)O)F)O
  CACTVS 3.370: CC(=O)N[CH]1[CH](O)[CH](F)[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
  ACDLabs 12.01: O=C(O)C1(O)OC(C(NC(=O)C)C(O)C1F)C(O)C(O)CO
  CACTVS 3.370: CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
• Formula: C11 H18 F N O9
• Name: 5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid;
  5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid;
  3-FLUOROSIALIC ACID;
  5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulosonic acid;
  5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-L-manno-non-2-ulosonic acid;
  5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-manno-non-2-ulosonic acid
• DrugBank: DB04211
• PDB chain: 4h52 Chain B Residue 508

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4h52 Influenza neuraminidase operates via a nucleophilic mechanism and can be targeted by covalent inhibitors
• Resolution: 1.803 Å
• Binding residue (original residue number in PDB): R118 E119 R152 W178 A246 E276 E277 R292 R371 Y406
• Binding residue (residue number reindexed from 1): R37 E38 R71 W97 A165 E195 E196 R211 R290 Y325
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D151 E277 R292 R371 Y406
• Catalytic site (residue number reindexed from 1): D70 E196 R211 R290 Y325
• Enzyme Commision number: 3.2.1.18: exo-alpha-sialidase.

Gene Ontology

Molecular Function

• GO:0004308 exo-alpha-sialidase activity

Biological Process

• GO:0005975 carbohydrate metabolic process
• GO:0046761 viral budding from plasma membrane

Cellular Component

• GO:0016020 membrane
• GO:0033644 host cell membrane
• GO:0055036 virion membrane

External links

• PDB: RCSB:4h52, PDBe:4h52, PDBj:4h52
• PDBsum: 4h52
• PubMed: 23422659
• UniProt: Q194T1