Structure of PDB 5w2w Chain A Binding Site BS03

Receptor Information

>5w2w Chain A (length=388) Species: 384509 (Influenza A virus (A/tern/Australia/G70C/1975(H11N9)))

RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRF
YALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSS
TSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESEC
VCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSC
YGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPND
PTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPN
ALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGR
PKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL

Ligand information

• Ligand ID: 9SD
• InChI: InChI=1S/C11H16FNO7/c1-4(15)13-7-8(17)6(12)10(11(18)19)20-9(7)5(16)2-3-14/h5-9,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7-,8+,9+/m1/s1
• InChIKey: CHPKCUSAUNABPC-HXLXBVJFSA-O
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(=O)N[C@@H]1[C@H]([C@H](C(=[O+][C@H]1[C@@H](CCO)O)C(=O)O)F)O
  CACTVS 3.385: CC(=O)N[CH]1[CH](O)[CH](F)C(=[O+][CH]1[CH](O)CCO)C(O)=O
  CACTVS 3.385: CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(=[O+][C@H]1[C@H](O)CCO)C(O)=O
  ACDLabs 12.01: O=C(O)C=1C(F)C(C(C([O+]=1)C(O)CCO)NC(=O)C)O
  OpenEye OEToolkits 2.0.6: CC(=O)NC1C(C(C(=[O+]C1C(CCO)O)C(=O)O)F)O
• Formula: C11 H17 F N O7
• Name: (2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R})-1,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
• PDB chain: 5w2w Chain A Residue 516

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5w2w Structural and Functional Analysis of Anti-Influenza Activity of 4-, 7-, 8- and 9-Deoxygenated 2,3-Difluoro- N-acetylneuraminic Acid Derivatives.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): R118 E119 D151 E277 R293 R371 Y405
• Binding residue (residue number reindexed from 1): R37 E38 D70 E196 R212 R290 Y324
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D151 E278 R293 R371 Y405
• Catalytic site (residue number reindexed from 1): D70 E197 R212 R290 Y324
• 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:5w2w, PDBe:5w2w, PDBj:5w2w
• PDBsum: 5w2w
• PubMed: 29397718
• UniProt: P03472|NRAM_I75A5 Neuraminidase (Gene Name=NA)