Structure of PDB 5ega Chain A Binding Site BS03

Receptor Information

>5ega Chain A (length=177) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSD
GGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIE
IGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRA
RIKTRLFTIRQEMASRSLWDSFRQSER

Ligand information

• Ligand ID: GK0
• InChI: InChI=1S/C14H12N2O7/c17-8-1-6(2-9(18)12(8)21)5-15-16-14(23)7-3-10(19)13(22)11(20)4-7/h1-5,17-22H,(H,16,23)/b15-5+
• InChIKey: PYWCMFFRTOJYQJ-PJQLUOCWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: c1c(cc(c(c1O)O)O)C=NNC(=O)c2cc(c(c(c2)O)O)O
  OpenEye OEToolkits 2.0.4: c1c(cc(c(c1O)O)O)/C=N/NC(=O)c2cc(c(c(c2)O)O)O
  CACTVS 3.385: Oc1cc(C=NNC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
  CACTVS 3.385: Oc1cc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
• Formula: C14 H12 N2 O7
• Name: 3,4,5-tris(oxidanyl)-~{N}-[(~{E})-[3,4,5-tris(oxidanyl)phenyl]methylideneamino]benzamide
• ChEMBL: CHEMBL4086308
• ZINC: ZINC000584905558
• PDB chain: 5ega Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ega N-acylhydrazone inhibitors of influenza virus PA endonuclease with versatile metal binding modes.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): E26 K34 H41 E80 D108 E119 K134
• Binding residue (residue number reindexed from 1): E26 K34 H41 E61 D89 E100 K115
• Annotation score: 1
• Binding affinity: MOAD: ic50=8.7uM
  PDBbind-CN: -logKd/Ki=5.06,IC50=8.7uM

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:5ega, PDBe:5ega, PDBj:5ega
• PDBsum: 5ega
• PubMed: 27510745
• UniProt: C3W5S0