Structure of PDB 5ea3 Chain F Binding Site BS01

Receptor Information
>5ea3 Chain F (length=419) Species: 11259 (Human respiratory syncytial virus A2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKKVKLIKQELDK
YKNAVTELQLLMFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLST
NKAVVSLSNGVSVLTFKVLDLKNYIDKQLLETVIEFQQKNNRLLEITREF
SVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYS
IMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRT
DRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIF
NPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSN
GCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDE
FDASISQVNEKINQSLAFI
Ligand information
Ligand ID5NK
InChIInChI=1S/C22H30N6O/c1-15-4-3-5-19-21(15)26-22(25-17-8-11-27(12-9-17)13-10-23)28(19)14-18-20(29)7-6-16(2)24-18/h3-7,17,29H,8-14,23H2,1-2H3,(H,25,26)
InChIKeyRDQSNNMSDOHAPG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc4c(C)cccc24)n1
OpenEye OEToolkits 2.0.4Cc1cccc2c1nc(n2Cc3c(ccc(n3)C)O)NC4CCN(CC4)CCN
FormulaC22 H30 N6 O
Name2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol;
JNJ-2408068
ChEMBLCHEMBL242456
DrugBank
ZINCZINC000022451904
PDB chain5ea3 Chain F Residue 608 [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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PDB5ea3 Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		F140 D486 F488
Binding residue
(residue number reindexed from 1)		F66 D399 F401
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.77,Kd=1.7nM
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:5ea3, PDBe:5ea3, PDBj:5ea3
PDBsum5ea3
PubMed26641933
UniProtP03420|FUS_HRSVA Fusion glycoprotein F0 (Gene Name=F)

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