Structure of PDB 5wf3 Chain A Binding Site BS03

Receptor Information

>5wf3 Chain A (length=180) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCF
MYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKEN
RFIDIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDE
ESRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: KU2
• InChI: InChI=1S/C25H25ClN4O5S/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: SAJTUABEFGSMCM-SFHVURJKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)CSc4ccccc4Cl)O
  CACTVS 3.385: OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCCOc4ccccc4
  ACDLabs 12.01: C(CSc1c(cccc1)Cl)(N4C(C=3NC(C(=C(C(=O)NCCOc2ccccc2)N=3)O)=O)CCC4)=O
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)CSc4ccccc4Cl)O
  CACTVS 3.385: OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCCOc4ccccc4
• Formula: C25 H25 Cl N4 O5 S
• Name: 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4 -carboxamide;
  SRI-30023
• PDB chain: 5wf3 Chain A Residue 205

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wf3 Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
• Resolution: 2.251 Å
• Binding residue (original residue number in PDB): Y24 I38 H41 D108
• Binding residue (residue number reindexed from 1): Y28 I42 H45 D93
• Annotation score: 1
• Binding affinity: MOAD: Ki=1.4uM
  PDBbind-CN: -logKd/Ki=5.85,Ki=1.4uM

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:5wf3, PDBe:5wf3, PDBj:5wf3
• PDBsum: 5wf3
• PubMed: 29215062
• UniProt: C3W5S0