Structure of PDB 4e5j Chain A Binding Site BS02

Receptor Information

>4e5j Chain A (length=181) Species: 284218 (Influenza A virus (A/Viet Nam/1203/2004(H5N1)))

MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSD
GGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIE
IGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRA
RIKTRLFTIRQEMASRGLWDSFRQSERAAAE

Ligand information

• Ligand ID: 581
• InChI: InChI=1S/C13H11N3O5/c1-6(17)14-8-4-2-3-7(5-8)11-15-9(13(20)21)10(18)12(19)16-11/h2-5,18H,1H3,(H,14,17)(H,20,21)(H,15,16,19)
• InChIKey: YVWVRDSWELUHOD-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(=O)Nc1cccc(c1)C2=NC(=C(C(=O)N2)O)C(=O)O
  ACDLabs 12.01: O=C2C(O)=C(N=C(c1cccc(NC(=O)C)c1)N2)C(=O)O
  CACTVS 3.370: CC(=O)Nc1cccc(c1)C2=NC(=C(O)C(=O)N2)C(O)=O
• Formula: C13 H11 N3 O5
• Name: 2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
• ChEMBL: CHEMBL2040562
• ZINC: ZINC000084704406
• PDB chain: 4e5j Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4e5j Structural and Biochemical Basis for Development of Influenza Virus Inhibitors Targeting the PA Endonuclease.
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): K34 A37 I38 H41 V122 R124 A198
• Binding residue (residue number reindexed from 1): K34 A37 I38 H41 V103 R105 A179
• Annotation score: 1
• Binding affinity: MOAD: Ki=18.7uM
  PDBbind-CN: -logKd/Ki=4.73,Ki=18.7uM

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:4e5j, PDBe:4e5j, PDBj:4e5j
• PDBsum: 4e5j
• PubMed: 22876176
• UniProt: Q5EP34