Structure of PDB 5kww Chain F Binding Site BS01

Receptor Information
>5kww Chain F (length=428) Species: 11259,11676 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKAKVKLIKQELD
KYKNAVTELQLLMQFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALL
STNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPISISNIETVIEFQQKNN
RLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNV
QIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKE
GSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSE
VNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKN
RGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFY
DPLVFPSDEFDASISQVNEKINQSLAFI
Ligand information
Ligand ID6YA
InChIInChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
InChIKeyGTQTUABHRCWVLL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)CCCn1c(CN2C(=O)N(CC(F)(F)F)c3ccncc23)cc4cc(Cl)ccc14
OpenEye OEToolkits 2.0.5CS(=O)(=O)CCCn1c2ccc(cc2cc1CN3c4cnccc4N(C3=O)CC(F)(F)F)Cl
FormulaC21 H20 Cl F3 N4 O3 S
Name3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one
ChEMBLCHEMBL4437054
DrugBankDB15672
ZINC
PDB chain5kww Chain F Residue 613 [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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PDB5kww Therapeutic efficacy of a respiratory syncytial virus fusion inhibitor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F140 F488 D489
Binding residue
(residue number reindexed from 1)		F68 F410 D411
Annotation score1
Binding affinityMOAD: Kd=7.4nM
PDBbind-CN: -logKd/Ki=8.13,Kd=7.4nM
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:5kww, PDBe:5kww, PDBj:5kww
PDBsum5kww
PubMed28761099
UniProtM1E1E4;
P03420|FUS_HRSVA Fusion glycoprotein F0 (Gene Name=F)

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