Structure of PDB 5wa6 Chain A Binding Site BS03

Receptor Information

>5wa6 Chain A (length=178) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCF
MYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKEN
RFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEES
RARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: KU7
• InChI: InChI=1S/C25H25FN4O6/c26-17-9-4-5-11-19(17)36-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-35-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1
• InChIKey: JUQCRNPUGAGYNP-SFHVURJKSA-N
• SMILES:
  CACTVS 3.385: OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)COc3ccccc3F)C(=O)NCCOc4ccccc4
  ACDLabs 12.01: C=2(NC(C(=C(C(=O)NCCOc1ccccc1)N=2)O)=O)C3CCCN3C(COc4c(cccc4)F)=O
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)COc4ccccc4F)O
  CACTVS 3.385: OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)COc3ccccc3F)C(=O)NCCOc4ccccc4
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)COc4ccccc4F)O
• Formula: C25 H25 F N4 O6
• Name: 2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
• PDB chain: 5wa6 Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wa6 Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): Y24 K34 I38 H41 E80 D108 E119
• Binding residue (residue number reindexed from 1): Y28 K38 I42 H45 E65 D93 E104
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.36,Ki=0.44uM

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:5wa6, PDBe:5wa6, PDBj:5wa6
• PDBsum: 5wa6
• PubMed: 29215062
• UniProt: C3W5S0