Structure of PDB 8dqs Chain A Binding Site BS04

Receptor Information

>8dqs Chain A (length=180) Species: 11320 (Influenza A virus)

RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCF
MYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKEN
RFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDE
ESRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: QQ4
• InChI: InChI=1S/C36H56N6O6/c1-26(38-16-3-9-32(38)44)22-28(40-18-5-11-34(40)46)24-30(42-20-7-13-36(42)48)25-29(41-19-6-12-35(41)47)23-27(39-17-4-10-33(39)45)14-21-37-15-2-8-31(37)43/h26-30H,2-25H2,1H3/t26-,27-,28+,29-,30-/m1/s1
• InChIKey: OFPQNVWJHZVWCZ-CMPUJJQDSA-N
• SMILES:
  CACTVS 3.385: C[CH](C[CH](C[CH](C[CH](C[CH](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O
  OpenEye OEToolkits 2.0.7: CC(CC(CC(CC(CC(CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O
  CACTVS 3.385
  OpenEye OEToolkits 2.0.7: C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O
  ACDLabs 12.01: C(CC(CC(N1CCCC1=O)CC(N2C(CCC2)=O)CC(N3CCCC3=O)CC(C)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O
• Formula: C36 H56 N6 O6
• Name: Hexa Vinylpyrrolidone K15;
  1,1',1'',1''',1'''',1'''''-[(3R,5R,7R,9S,11R)-dodecane-1,3,5,7,9,11-hexayl]hexa(pyrrolidin-2-one)
• PDB chain: 8dqs Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8dqs Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
• Resolution: 2.45 Å
• Binding residue (original residue number in PDB): M12 F46 G81
• Binding residue (residue number reindexed from 1): M16 F50 G66
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:8dqs, PDBe:8dqs, PDBj:8dqs
• PDBsum: 8dqs
• UniProt: C6H0Y9