Structure of PDB 4e5h Chain D Binding Site BS03

Receptor Information

>4e5h Chain D (length=183) Species: 284218 (Influenza A virus (A/Viet Nam/1203/2004(H5N1)))

MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSD
GGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIE
IGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRA
RIKTRLFTIRQEMASRGLWDSFRQSERAAAELA

Ligand information

• Ligand ID: 0N8
• InChI: InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2,(H,28,29)/b20-14-
• InChIKey: DGJZJCIAWLMRBY-ZHZULCJRSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O
  CACTVS 3.370: OC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
  ACDLabs 12.01: O=C(O)C(\O)=C\C(=O)C2(CCN(Cc1ccccc1)CC2)Cc3ccc(Cl)cc3
  CACTVS 3.370: OC(=O)C(/O)=C/C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
• Formula: C23 H24 Cl N O4
• Name: (2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
• ChEMBL: CHEMBL463590
• ZINC: ZINC000100970611
• PDB chain: 4e5h Chain D Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4e5h Structural and Biochemical Basis for Development of Influenza Virus Inhibitors Targeting the PA Endonuclease.
• Resolution: 2.158 Å
• Binding residue (original residue number in PDB): Y24 H41 R84 W88 F105 L106 D108 E119
• Binding residue (residue number reindexed from 1): Y24 H41 R65 W69 F86 L87 D89 E100
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.43uM
  PDBbind-CN: -logKd/Ki=6.37,IC50=0.43uM

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:4e5h, PDBe:4e5h, PDBj:4e5h
• PDBsum: 4e5h
• PubMed: 22876176
• UniProt: Q5EP34