Structure of PDB 6fs7 Chain B Binding Site BS03

Receptor Information

>6fs7 Chain B (length=182) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

MGSGMAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEV
CFMYSDKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENR
FIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEE
SRARIKTRLFTIRQEMASRSLWDSFRQSERGE

Ligand information

• Ligand ID: E4Z
• InChI: InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1
• InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc2c(c1)C(c3ccc(c(c3CS2)F)F)N4C5COCCN5C(=O)C6=C(C(=O)C=CN64)O
  CACTVS 3.385: OC1=C2N(C=CC1=O)N([C@@H]3COCCN3C2=O)[C@H]4c5ccc(F)c(F)c5CSc6ccccc46
  OpenEye OEToolkits 2.0.6: c1ccc2c(c1)[C@H](c3ccc(c(c3CS2)F)F)N4[C@@H]5COCCN5C(=O)C6=C(C(=O)C=CN64)O
  CACTVS 3.385: OC1=C2N(C=CC1=O)N([CH]3COCCN3C2=O)[CH]4c5ccc(F)c(F)c5CSc6ccccc46
• Formula: C24 H19 F2 N3 O4 S
• Name: Baloxavir acid
• ChEMBL: CHEMBL4297215
• DrugBank: DB15675
• PDB chain: 6fs7 Chain B Residue 903

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6fs7 Characterization of influenza virus variants induced by treatment with the endonuclease inhibitor baloxavir marboxil.
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): Y24 A37 T38 H41 E80 D108 E119 K134
• Binding residue (residue number reindexed from 1): Y30 A43 T44 H47 E64 D92 E103 K118
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.-.-

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:6fs7, PDBe:6fs7, PDBj:6fs7
• PDBsum: 6fs7
• PubMed: 29941893
• UniProt: C3W5S0