Structure of PDB 6nem Chain A Binding Site BS03

Receptor Information

>6nem Chain A (length=200) Species: 655278 (Influenza A virus (A/Luxembourg/43/2009(H1N1)))

GPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVC
FMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSIC
NTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHI
HIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: KKS
• InChI: InChI=1S/C23H17N5O2/c29-20-13-18(12-17-6-3-5-14-4-1-2-7-19(14)17)21(24-23(20)30)15-8-10-16(11-9-15)22-25-27-28-26-22/h1-11,13,29H,12H2,(H,24,30)(H,25,26,27,28)
• InChIKey: PRYYFLRFRLBODL-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: c5cc4cccc(CC=1C=C(O)C(NC=1c2ccc(cc2)c3nnnn3)=O)c4cc5
  OpenEye OEToolkits 2.0.6: c1ccc2c(c1)cccc2CC3=C(NC(=O)C(=C3)O)c4ccc(cc4)c5[nH]nnn5
  CACTVS 3.385: OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)Cc4cccc5ccccc45
• Formula: C23 H17 N5 O2
• Name: 3-hydroxy-5-[(naphthalen-1-yl)methyl]-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one
• PDB chain: 6nem Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6nem Aryl and Arylalkyl Substituted 3-Hydroxypyridin-2(1H)-ones: Synthesis and Evaluation as Inhibitors of Influenza A Endonuclease.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): A20 Y24 K34 A37 I38 H41 E80 D108 E119 R124 K134
• Binding residue (residue number reindexed from 1): A25 Y29 K39 A42 I43 H46 E85 D113 E124 R129 K139
• Annotation score: 1
• Binding affinity: MOAD: ic50=12nM
  PDBbind-CN: -logKd/Ki=7.92,IC50=12nM

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:6nem, PDBe:6nem, PDBj:6nem
• PDBsum: 6nem
• PubMed: 30983160
• UniProt: C6H0Y9