Structure of PDB 7e6q Chain B Binding Site BS01

Receptor Information

>7e6q Chain B (length=394) Species: 385582 (Influenza A virus (A/duck/Alberta/60/1976(H12N5)))

PEFLNNTEPLCNVSGFAIVSKDNGIRIGSRGHVFVIREPFVACGPTECRT
FFLTQGALLNDKHSNNTVKDRSPYRALMSVPLGSSPNAYQAKFESVAWSA
TACHDGKKWLAVGISGADDDAYAVIHYGGMPTDVVRSWRKQILRTQESSC
VCMNGNCYWVMTDGPANSQASYKIFKSHEGMVTNEREVSFQGGHIEECSC
YPNLGKVECVCRDNWNGMNRPILIFDEDLDYEVGYLCAGIPTDTPRVQDS
SFTGSCTNAVGGSGTNNYGVKGFGFRQGNSVWAGRTVSISSRSGFEILLI
EDGWIRTSKTIVKKVEVLNNKNWSGYSGAFTIPITMTSKQCLVPCFWLEM
IRGKPEERTSIWTSSSSTVFCGVSSEVPGWSWDDGAILPFDIDK

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: 7e6q Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7e6q Structure-based design of 5'-substituted 1,2,3-triazolylated oseltamivir derivatives as potent influenza neuraminidase inhibitors.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): D294 G298 D324 Y349 G350
• Binding residue (residue number reindexed from 1): D213 G217 D243 Y268 G269
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D151 E278 R293 R373 Y407
• Catalytic site (residue number reindexed from 1): D70 E197 R212 R292 Y326
• 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:7e6q, PDBe:7e6q, PDBj:7e6q
• PDBsum: 7e6q
• PubMed: 35423449
• UniProt: A1ILL9