Structure of PDB 2qwj Chain A Binding Site BS01

Receptor Information

>2qwj Chain A (length=388) Species: 11320 (Influenza A virus)

RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRF
YALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSS
TSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESEC
VCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSC
YGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPND
PTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPN
ALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGR
PKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 2qwj Chain A Residue 999

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2qwj Drug design against a shifting target: a structural basis for resistance to inhibitors in a variant of influenza virus neuraminidase.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D293 G297 D324 N347
• Binding residue (residue number reindexed from 1): D213 G217 D244 N266
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D151 E277 R292 R371 Y406
• 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:2qwj, PDBe:2qwj, PDBj:2qwj
• PDBsum: 2qwj
• PubMed: 9655825
• UniProt: P03472|NRAM_I75A5 Neuraminidase (Gene Name=NA)