Structure of PDB 6viv Chain A Binding Site BS01

Receptor Information

>6viv Chain A (length=178) Species: 655278 (Influenza A virus (A/Luxembourg/43/2009(H1N1)))

GSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEVCFM
YSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENR
FIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEE
SRARIKTRLFTIRQEMASRSLWDSFRQS

Ligand information

• Ligand ID: QZM
• InChI: InChI=1S/C25H28N4O7/c1-25(2,29-24(34)36-14-16-7-5-4-6-8-16)23-27-19(20(31)22(33)28-23)21(32)26-12-11-15-9-10-17(30)18(13-15)35-3/h4-10,13,30-31H,11-12,14H2,1-3H3,(H,26,32)(H,29,34)(H,27,28,33)
• InChIKey: WQZBRTOQONTBPI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccc1O
  OpenEye OEToolkits 2.0.7: CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccc(c(c2)OC)O)NC(=O)OCc3ccccc3
  ACDLabs 12.01: c1(ccc(cc1OC)CCNC(=O)C3=C(C(=O)NC(C(C)(C)NC(=O)OCc2ccccc2)=N3)O)O
• Formula: C25 H28 N4 O7
• Name: 2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide;
  SJ000986192
• PDB chain: 6viv Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6viv 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: 2.23 Å
• Binding residue (original residue number in PDB): T38 H41 E119 I120 K134
• Binding residue (residue number reindexed from 1): T41 H44 E103 I104 K118
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:6viv, PDBe:6viv, PDBj:6viv
• PDBsum: 6viv
• PubMed: 36603507
• UniProt: C6H0Y9