Structure of PDB 3kpe Chain A Binding Site BS01

Receptor Information
>3kpe Chain A (length=49) Species: 11259 (Human respiratory syncytial virus A2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLEGEVNKIKSALLSTNKAVVSLSNGVSVLTSKVLDLKNYIDKQLLPIV
Ligand information
Ligand IDTM3
InChIInChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36)
InChIKeyDKORMNNYNRPTBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc5nc(C)ccc5O)c3c2)c1
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1)NCc2ccc3c(c2)n(c(n3)NCCCN4CCOCC4)Cc5c(ccc(n5)C)O)CCCO
FormulaC32 H42 N6 O3
Name2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol;
TMC353121
ChEMBLCHEMBL408963
DrugBank
ZINCZINC000029134397
PDB chain3kpe Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kpe Binding of a potent small-molecule inhibitor of six-helix bundle formation requires interactions with both heptad-repeats of the RSV fusion protein.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		Y198 Q202
Binding residue
(residue number reindexed from 1)		Y40 Q44
Annotation score1
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:3kpe, PDBe:3kpe, PDBj:3kpe
PDBsum3kpe
PubMed19966279
UniProtP03420|FUS_HRSVA Fusion glycoprotein F0 (Gene Name=F)

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