Structure of PDB 5wa7 Chain A Binding Site BS03

Receptor Information

>5wa7 Chain A (length=180) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCF
MYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKEN
RFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDE
ESRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: KU4
• InChI: InChI=1S/C26H27ClN4O5/c27-19-10-5-4-7-17(19)12-13-21(32)31-15-6-11-20(31)24-29-22(23(33)26(35)30-24)25(34)28-14-16-36-18-8-2-1-3-9-18/h1-5,7-10,20,33H,6,11-16H2,(H,28,34)(H,29,30,35)/t20-/m0/s1
• InChIKey: KNLWMGHUBQQSMB-FQEVSTJZSA-N
• SMILES:
  ACDLabs 12.01: C2(=O)C(O)=C(C(=O)NCCOc1ccccc1)N=C(N2)C3CCCN3C(CCc4c(cccc4)Cl)=O
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)CCc4ccccc4Cl)O
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)CCc4ccccc4Cl)O
  CACTVS 3.385: OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4ccccc4
  CACTVS 3.385: OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4ccccc4
• Formula: C26 H27 Cl N4 O5
• Name: 2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
• PDB chain: 5wa7 Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wa7 Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
• Resolution: 2.204 Å
• Binding residue (original residue number in PDB): A20 Y24 E26 K34 I38 H41 E119
• Binding residue (residue number reindexed from 1): A24 Y28 E30 K38 I42 H45 E104
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.4uM
  PDBbind-CN: -logKd/Ki=6.40,Ki=0.4uM

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:5wa7, PDBe:5wa7, PDBj:5wa7
• PDBsum: 5wa7
• PubMed: 29215062
• UniProt: C3W5S0