Structure of PDB 7nug Chain A Binding Site BS04

Receptor Information

>7nug Chain A (length=180) Species: 641809 (Influenza A virus (A/California/07/2009(H1N1)))

SGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFM
YSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENR
FIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEE
SRARIKTRLFTIRQEMASRSLWDSFRQSER

Ligand information

• Ligand ID: USE
• InChI: InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
• InChIKey: PLAPMLGJVGLZOV-VPRICQMDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1C2=CC(=O)c3c(cc(c(c3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
  CACTVS 3.385: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1C2=CC(=O)c3c(cc(c(c3O2)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O
  CACTVS 3.385: OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4
• Formula: C21 H20 O11
• Name: Orientin;
  2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one;
  5281675;
  2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• ChEMBL: CHEMBL520866
• ZINC: ZINC000004098560
• PDB chain: 7nug Chain A Residue 212

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7nug Synthesis and In Vitro Evaluation of C-7 and C-8 Luteolin Derivatives as Influenza Endonuclease Inhibitors.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): A20 Y24 E26 K34 I38 H41 E80 D108 E119 K134
• Binding residue (residue number reindexed from 1): A23 Y27 E29 K37 I41 H44 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:7nug, PDBe:7nug, PDBj:7nug
• PDBsum: 7nug
• PubMed: 34299354
• UniProt: C3W5X6