Structure of PDB 4ks1 Chain A Binding Site BS01

Receptor Information

>4ks1 Chain A (length=389) Species: 385580 (Influenza A virus (A/duck/Ukraine/1/1963(H3N8)))

TYMNNTEAICDVKGFAPFSKDNGIRIGSRGHIFVIREPFVSCSPIECRTF
FLTQGSLLNDKHSNGTVKDRSPFRTLMSVKVGQSPNVYQARFEAVAWSAT
ACHDGKKWMTVGVTGPDSKAVAVIHYGGVPTDVINSWAGDILRTQESSCT
CIQGDCYWVMTDGPANRQAQYRIYKANQGRIIGQADISFNGGHIEECSCY
PNDGKVECVCRDNWTGTNRPVLVISPDLSYRVGYLCAGIPSDTPRGEDAQ
FTGSCTSPMGNQGYGVKGFGFRQGTDVWMGRTISRTSRSGFEILRIKNGW
TQTSKEQVRKQVVVDNLNWSGYSGSFTLPVELSGKDCLVPCFWVEMIRGK
PEEKTIWTSSSSIVMCGVDYEIADWSWHDGAILPFDIDK

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: 4ks1 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ks1 Structural basis for a class of nanomolar influenza A neuraminidase inhibitors.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): D293 G297 D324 Y347
• Binding residue (residue number reindexed from 1): D212 G216 D242 Y264
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D151 E277 R292 R371 Y406
• Catalytic site (residue number reindexed from 1): D69 E196 R211 R288 Y322
• 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

Cellular Component

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

External links

• PDB: RCSB:4ks1, PDBe:4ks1, PDBj:4ks1
• PDBsum: 4ks1
• PubMed: 24129600
• UniProt: Q07599|NRAM_I63A3 Neuraminidase (Gene Name=NA)