Structure of PDB 5we7 Chain A Binding Site BS03

Receptor Information

>5we7 Chain A (length=183) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSD
GGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIE
IGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRA
RIKTRLFTIRQEMASRSLWDSFRQSERAAAELA

Ligand information

• Ligand ID: G3K
• InChI: InChI=1S/C19H20ClN3O6/c1-19(2,29-11-7-5-10(20)6-8-11)18(28)23-9-3-4-12(23)15-21-13(17(26)27)14(24)16(25)22-15/h5-8,12,24H,3-4,9H2,1-2H3,(H,26,27)(H,21,22,25)/t12-/m1/s1
• InChIKey: YQESBGYXTBAVMX-GFCCVEGCSA-N
• SMILES:
  CACTVS 3.385: CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC[C@@H]2C3=NC(=C(O)C(=O)N3)C(O)=O
  OpenEye OEToolkits 2.0.6: CC(C)(C(=O)N1CCC[C@@H]1C2=NC(=C(C(=O)N2)O)C(=O)O)Oc3ccc(cc3)Cl
  OpenEye OEToolkits 2.0.6: CC(C)(C(=O)N1CCCC1C2=NC(=C(C(=O)N2)O)C(=O)O)Oc3ccc(cc3)Cl
  CACTVS 3.385: CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC[CH]2C3=NC(=C(O)C(=O)N3)C(O)=O
  ACDLabs 12.01: C1(NC(=NC(=C1O)C(O)=O)C3CCCN3C(=O)C(C)(C)Oc2ccc(Cl)cc2)=O
• Formula: C19 H20 Cl N3 O6
• Name: 2-{(2R)-1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid;
  SRI-29782
• PDB chain: 5we7 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5we7 Crystal structure of the influenza virus PA endonuclease in complex with an inhibitor - SRI-29782
• Resolution: 2.12 Å
• Binding residue (original residue number in PDB): A37 H41 E80 R84 D108 E119 R124 Y130 K134
• Binding residue (residue number reindexed from 1): A37 H41 E61 R65 D89 E100 R105 Y111 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:5we7, PDBe:5we7, PDBj:5we7
• PDBsum: 5we7
• UniProt: C3W5S0