Structure of PDB 7kqd Chain F Binding Site BS01

Receptor Information
>7kqd Chain F (length=441) Species: 12814 (Respiratory syncytial virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKENGTDAKVKLI
KQELDKYKNAVTELQLLMQSTPATNFLGFLLGVGSAIASGVAVCKVLHLE
GEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPISCSIS
NIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMP
ITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWK
LHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRV
FCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVS
CYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGK
SLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFI
Ligand information
Ligand IDWVA
InChIInChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2
InChIKeyJOPCJJSYRPUEDS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(ccc4C5(C3=O)CC5)F
ACDLabs 12.01C(n2c(nc1cc(CN)ccc12)CN5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F
CACTVS 3.385NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5ccc(F)cc35)nc2c1
FormulaC23 H22 F4 N4 O
Name1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one;
Sisunatovir
ChEMBLCHEMBL4297497
DrugBankDB15674
ZINC
PDB chain7kqd Chain F Residue 601 [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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PDB7kqd Discovery of Sisunatovir (RV521), an Inhibitor of Respiratory Syncytial Virus Fusion.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		F140 F488 D489
Binding residue
(residue number reindexed from 1)		F79 F423 D424
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:7kqd, PDBe:7kqd, PDBj:7kqd
PDBsum7kqd
PubMed33729773
UniProtC3UPB8

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