Structure of PDB 4ks5 Chain A Binding Site BS01

Receptor Information

>4ks5 Chain A (length=388) Species: 385580 (Influenza A virus (A/duck/Ukraine/1/1963(H3N8)))

TYMNNTEAICDVKGFAPFSKDNGIRIGSRGHIFVIREPFVSCSPIECRTF
FLTQGSLLNDKHSNGTVKDRSPFRTLMSVKVGQSPNVYQARFEAVAWSAT
ACHDGKKWMTVGVTGPDSKAVAVIHYGGVPTDVINSWAGDILRTQESSCT
CIQGDCYWVMTDGPANRQAQYRIYKANQGRIIGQADISFNGGHIEECSCY
PNDGKVECVCRDNWTGTNRPVLVISPDLSYRVGYLCAGIPSDTPRGEDAQ
FTGSCTSPMGNQGYGVKGFGFRQGTDVWMGRTISRTSRSGFEILRIKNGW
TQTSKEQVRKQVVVDNLNWSGYSGSFTLPVELSGKDCLVPCFWVEMIRGK
PEEKTIWTSSSSIVMCGVDYEIADWSWHDGAILPFDID

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: 4ks5 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ks5 Structural basis for a class of nanomolar influenza A neuraminidase inhibitors.
• Resolution: 2.699 Å
• Binding residue (original residue number in PDB): D293 G297 D324 Y347 G348
• Binding residue (residue number reindexed from 1): D212 G216 D242 Y264 G265
• 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:4ks5, PDBe:4ks5, PDBj:4ks5
• PDBsum: 4ks5
• PubMed: 24129600
• UniProt: Q0A480