Structure of PDB 4k1k Chain A Binding Site BS02

Receptor Information

>4k1k Chain A (length=388) Species: 382827 (Influenza A virus (A/RI/5+/1957(H2N2)))

VEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQ
FALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSSS
SCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECV
CINGTCTVVMTDGSASGRADTRILFIEEGKIVHISPLSGSAQHIEECSCY
PRYPGVRCICRDNWKGSNRPVVDINMEDYSIDSSYVCSGLVGDTPRNDDS
SSNSNCRNPNNERGTQGVKGWAFDNGNDLWMGRTISKESRSGYETFKVIG
GWSTPNSKSQVNRQVIVDNNNWSGYSGIFSVEGKSCINRCFYVELIRGRP
QETRVWWTSNSIVVFCGTSGTYGTGSWPDGANINFMPI

Ligand information

• Ligand ID: G39
• InChI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
• InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O
  OpenEye OEToolkits 1.7.0: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
  CACTVS 3.370: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
  CACTVS 3.370: CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)C(O)=O
  ACDLabs 12.01: O=C(O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1
• Formula: C14 H24 N2 O4
• Name: (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid;
  Oseltamivir carboxylate
• ChEMBL: CHEMBL674
• DrugBank: DB02600
• ZINC: ZINC000003929509
• PDB chain: 4k1k Chain A Residue 509

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4k1k Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): R118 E119 R152 R224 E276 R292 N294 R371 Y406
• Binding residue (residue number reindexed from 1): R37 E38 R71 R143 E195 R211 N213 R290 Y325
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D151 E277 R292 R371 Y406
• Catalytic site (residue number reindexed from 1): D70 E196 R211 R290 Y325
• 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:4k1k, PDBe:4k1k, PDBj:4k1k
• PDBsum: 4k1k
• PubMed: 23531861
• UniProt: Q194T1