Structure of PDB 5w44 Chain A Binding Site BS02

Receptor Information

>5w44 Chain A (length=178) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSD
GGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIE
IGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRA
RIKTRLFTIRQEMASRSLWDSFRQSERA

Ligand information

• Ligand ID: GY6
• InChI: InChI=1S/C24H22Cl2N4O4/c25-15-8-4-9-16(26)18(15)24(34)30-13-5-10-17(30)21-28-19(20(31)23(33)29-21)22(32)27-12-11-14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,32)(H,28,29,33)/t17-/m0/s1
• InChIKey: AEFIMSPWYSLTJK-KRWDZBQOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)c4c(cccc4Cl)Cl)O
  CACTVS 3.385: OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cccc3Cl)C(=O)NCCc4ccccc4
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cccc4Cl)Cl)O
  CACTVS 3.385: OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)cccc3Cl)C(=O)NCCc4ccccc4
  ACDLabs 12.01: C2(=NC(C(=O)NCCc1ccccc1)=C(O)C(N2)=O)C3CCCN3C(c4c(cccc4Cl)Cl)=O
• Formula: C24 H22 Cl2 N4 O4
• Name: 2-[(2S)-1-(2,6-dichlorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
• PDB chain: 5w44 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5w44 Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): Y24 E26 K34 H41 E61 D89 E100 K115
• Binding residue (residue number reindexed from 1): Y24 E26 K34 H41 E61 D89 E100 K115
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.36uM
  PDBbind-CN: -logKd/Ki=6.44,Ki=0.36uM

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:5w44, PDBe:5w44, PDBj:5w44
• PDBsum: 5w44
• PubMed: 29215062
• UniProt: C3W5S0