Structure of PDB 6e6w Chain A Binding Site BS03

Receptor Information

>6e6w Chain A (length=174) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

MAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMY
SDFGHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIE
IGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRARI
KTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: HWJ
• InChI: InChI=1S/C14H11N5O4/c1-6-4-7(13-16-18-19-17-13)2-3-8(6)9-5-10(20)12(21)11(15-9)14(22)23/h2-5,21H,1H3,(H,15,20)(H,22,23)(H,16,17,18,19)
• InChIKey: XJHIKUWFTOCIRC-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)c3nnnn3
  OpenEye OEToolkits 2.0.6: Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(=O)O)O)c3[nH]nnn3
  CACTVS 3.385: Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)c3[nH]nnn3
• Formula: C14 H11 N5 O4
• Name: 3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
• ChEMBL: CHEMBL4555466
• PDB chain: 6e6w Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6e6w SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): K34 H41 E80 D108 E119 K134
• Binding residue (residue number reindexed from 1): K36 H43 E61 D89 E100 K115
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=9.96,IC50=110pM

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:6e6w, PDBe:6e6w, PDBj:6e6w
• PDBsum: 6e6w
• PubMed: 31536340
• UniProt: C3W5S0