Structure of PDB 6vke Chain F Binding Site BS01

Receptor Information
>6vke Chain F (length=432) Species: 11259,11676 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIDAKVKLIKQELD
KYKNAVTELQLLMQSTPATFLGFLLGVGSAIASGVAVCKVLHLEGEVNKI
KSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPILSNIETVIEFQ
QKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLM
SNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTT
NTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLT
LPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTA
SNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPI
INFYDPLVFPSDEFDASISQVNEKINQSLAFI
Ligand information
Ligand IDR0S
InChIInChI=1S/C27H24ClN5O3/c1-35-25-8-6-20(15-26(25)36-2)33-23-9-11-30-16-24(23)32(27(33)34)17-21-14-18-13-19(28)5-7-22(18)31(21)12-4-3-10-29/h5-9,11,13-16H,3-4,12,17H2,1-2H3
InChIKeyBVLCQPKSGBJPGE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COc5c(ccc(N4C(N(Cc2cc1c(ccc(Cl)c1)n2CCCC#N)c3cnccc34)=O)c5)OC
CACTVS 3.385COc1ccc(cc1OC)N2C(=O)N(Cc3cc4cc(Cl)ccc4n3CCCC#N)c5cnccc25
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)N2c3ccncc3N(C2=O)Cc4cc5cc(ccc5n4CCCC#N)Cl
FormulaC27 H24 Cl N5 O3
Name4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile
ChEMBLCHEMBL4645289
DrugBank
ZINC
PDB chain6vke Chain F Residue 602 [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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PDB6vke Discovery of 3-({5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-indol-2-yl}methyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one (JNJ-53718678), a Potent and Orally Bioavailable Fusion Inhibitor of Respiratory Syncytial Virus.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F140 D486 F488
Binding residue
(residue number reindexed from 1)		F73 D412 F414
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:6vke, PDBe:6vke, PDBj:6vke
PDBsum6vke
PubMed32407115
UniProtM1E1E4;
P03420|FUS_HRSVA Fusion glycoprotein F0 (Gene Name=F)

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