Structure of PDB 5ea4 Chain F Binding Site BS01

Receptor Information
>5ea4 Chain F (length=443) Species: 11259 (Human respiratory syncytial virus A2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKGTDAKVKLIK
QELDKYKNAVTELQLLMQSTPATFLGFLLGVGSAIASGVAVCKVLHLEGE
VNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPILNKQSCS
ISNIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLIND
MPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPC
WKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSN
RVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAI
VSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQE
GKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFI
Ligand information
Ligand ID5NM
InChIInChI=1S/C21H22BrN5O3S/c1-31(29,30)10-2-9-25-17-6-3-14(22)11-16(17)24-20(25)13-26-19-12-23-8-7-18(19)27(21(26)28)15-4-5-15/h3,6-8,11-12,15H,2,4-5,9-10,13H2,1H3
InChIKeyWHMBFIMJAWFSJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5cc(Br)ccc15
OpenEye OEToolkits 2.0.4CS(=O)(=O)CCCn1c2ccc(cc2nc1CN3c4cnccc4N(C3=O)C5CC5)Br
FormulaC21 H22 Br N5 O3 S
Name3-[[5-bromanyl-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one;
JNJ-49153390
ChEMBL
DrugBank
ZINCZINC000205349382
PDB chain5ea4 Chain F Residue 607 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ea4 Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F137 F140 T397 D486 F488
Binding residue
(residue number reindexed from 1)		F74 F77 T334 D423 F425
Annotation score1
Binding affinityMOAD: Kd=7.8nM
PDBbind-CN: -logKd/Ki=8.11,Kd=7.8nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0019064 fusion of virus membrane with host plasma membrane

View graph for
Biological Process
External links
PDB RCSB:5ea4, PDBe:5ea4, PDBj:5ea4
PDBsum5ea4
PubMed26641933
UniProtP03420|FUS_HRSVA Fusion glycoprotein F0 (Gene Name=F)

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