Structure of PDB 5wcs Chain A Binding Site BS03

Receptor Information

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

MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSD
GGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIE
IGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRA
RIKTRLFTIRQEMASRSLWDSFRQSER

Ligand information

• Ligand ID: 9KU
• InChI: InChI=1S/C21H19N3O6/c25-16(11-30-15-9-3-6-12-5-1-2-7-13(12)15)24-10-4-8-14(24)19-22-17(21(28)29)18(26)20(27)23-19/h1-3,5-7,9,14,26H,4,8,10-11H2,(H,28,29)(H,22,23,27)/t14-/m0/s1
• InChIKey: SALSCRPWDRUSQC-AWEZNQCLSA-N
• SMILES:
  ACDLabs 12.01: C4(NC(C1CCCN1C(=O)COc3cccc2ccccc23)=NC(=C4O)C(O)=O)=O
  OpenEye OEToolkits 2.0.6: c1ccc2c(c1)cccc2OCC(=O)N3CCC[C@H]3C4=NC(=C(C(=O)N4)O)C(=O)O
  CACTVS 3.385: OC(=O)C1=C(O)C(=O)NC(=N1)[CH]2CCCN2C(=O)COc3cccc4ccccc34
  OpenEye OEToolkits 2.0.6: c1ccc2c(c1)cccc2OCC(=O)N3CCCC3C4=NC(=C(C(=O)N4)O)C(=O)O
  CACTVS 3.385: OC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=O)COc3cccc4ccccc34
• Formula: C21 H19 N3 O6
• Name: 5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid;
  SRI-29789
• PDB chain: 5wcs Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wcs Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
• Resolution: 2.525 Å
• Binding residue (original residue number in PDB): A20 M21 Y24 K34 H41 D108 E119 K134
• Binding residue (residue number reindexed from 1): A20 M21 Y24 K34 H41 D89 E100 K115
• Annotation score: 1

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