Structure of PDB 6e4c Chain A Binding Site BS03

Receptor Information

>6e4c Chain A (length=176) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

MAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMY
SDFGHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIE
IGVTRREVHIYYLEKANKIKEKTHIHIFSFTGEEMATKADYTLDEESRAR
IKTRLFTIRQEMASRSLWDSFRQSER

Ligand information

• Ligand ID: HRJ
• InChI: InChI=1S/C15H11N3O6/c1-6-4-7(13-17-15(23)24-18-13)2-3-8(6)9-5-10(19)12(20)11(16-9)14(21)22/h2-5,20H,1H3,(H,16,19)(H,21,22)(H,17,18,23)
• InChIKey: LUIZNWALJWPSKU-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)C3=NOC(=O)N3
  ACDLabs 12.01: O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)C3=NOC(=O)N3
  OpenEye OEToolkits 2.0.6: Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(=O)O)O)C3=NOC(=O)N3
• Formula: C15 H11 N3 O6
• Name: 3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
• ChEMBL: CHEMBL4444029
• PDB chain: 6e4c Chain A Residue 903

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6e4c 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=9.92,IC50=120pM

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:6e4c, PDBe:6e4c, PDBj:6e4c
• PDBsum: 6e4c
• PubMed: 31536340
• UniProt: C3W5S0