Structure of PDB 6vl3 Chain A Binding Site BS03

Receptor Information

>6vl3 Chain A (length=179) Species: 655278 (Influenza A virus (A/Luxembourg/43/2009(H1N1)))

GSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEVCFM
YSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENR
FIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEE
SRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: R1D
• InChI: InChI=1S/C21H18F3N3O5/c1-32-15-10-11(6-7-14(15)28)8-9-25-19(30)16-17(29)20(31)27-18(26-16)12-4-2-3-5-13(12)21(22,23)24/h2-7,10,28-29H,8-9H2,1H3,(H,25,30)(H,26,27,31)
• InChIKey: ZKWBUWGFQUVQAP-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: COc1c(ccc(c1)CCNC(C=3N=C(c2ccccc2C(F)(F)F)NC(C=3O)=O)=O)O
  OpenEye OEToolkits 2.0.7: COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3C(F)(F)F)O
  CACTVS 3.385: COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C(F)(F)F)ccc1O
• Formula: C21 H18 F3 N3 O5
• Name: 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
• PDB chain: 6vl3 Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6vl3 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: 2.68 Å
• Binding residue (original residue number in PDB): Y24 A37 H41 E80 D108 E119 Y130
• Binding residue (residue number reindexed from 1): Y27 A40 H44 E64 D92 E103 Y114
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:6vl3, PDBe:6vl3, PDBj:6vl3
• PDBsum: 6vl3
• PubMed: 36603507
• UniProt: C6H0Y9