Structure of PDB 1b9s Chain A Binding Site BS01

Receptor Information

>1b9s Chain A (length=390)

EPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKE
CRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAA
WSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQE
SACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEE
CTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTP
RPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMG
MELYVRYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIG
IEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL

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: 1b9s Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1b9s Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): D293 T297 D324 G346
• Binding residue (residue number reindexed from 1): D217 T221 D248 G270
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D149 E276 R292 R374 Y409
• Catalytic site (residue number reindexed from 1): D73 E200 R216 R298 Y333
• 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:1b9s, PDBe:1b9s, PDBj:1b9s
• PDBsum: 1b9s
• PubMed: 10547289
• UniProt: P03474|NRAM_INBLE Neuraminidase (Gene Name=NA)