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Structure of PDB 8kg5 Chain A Binding Site BS01

Receptor Information
>8kg5 Chain A (length=449) Species: 10665,11259 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKENKCNGTDAK
VKLIKQELDKYKNAVTELQLLMFLGFLLGVGSAIASGVAVCKVLHLEGEV
NKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPILNKQSCSI
SNIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDM
PITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCW
KLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNR
VFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIV
SCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEG
KSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFIRKSDELL
Ligand information
Ligand ID336
InChIInChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1
InChIKeyDHMTURDWPRKSOA-RUZDIDTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(c2c1CCc3cc(cnc3[C@@H]2C4CCN(CC4)C(=O)CC5CCN(CC5)C(=O)N)Br)Br)Cl
CACTVS 3.341NC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)[CH]3c4ncc(Br)cc4CCc5cc(Cl)cc(Br)c35
ACDLabs 10.04O=C(N4CCC(C3c1c(Br)cc(Cl)cc1CCc2cc(Br)cnc23)CC4)CC5CCN(C(=O)N)CC5
OpenEye OEToolkits 1.5.0c1c(cc(c2c1CCc3cc(cnc3C2C4CCN(CC4)C(=O)CC5CCN(CC5)C(=O)N)Br)Br)Cl
CACTVS 3.341NC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)[C@H]3c4ncc(Br)cc4CCc5cc(Cl)cc(Br)c35
FormulaC27 H31 Br2 Cl N4 O2
Name4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE;
SCH66336
ChEMBLCHEMBL298734
DrugBankDB06448
ZINCZINC000003950115
PDB chain8kg5 Chain A 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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PDB8kg5 Farnesyltransferase inhibitor lonafarnib suppresses respiratory syncytial virus infection by blocking conformational change of fusion glycoprotein.
Resolution3.17 Å
Binding residue
(original residue number in PDB)		F137 L138 G139 E356 M396 D486 F488
Binding residue
(residue number reindexed from 1)		F73 L74 G75 E292 M332 D422 F424
Annotation score1
External links
PDB RCSB:8kg5, PDBe:8kg5, PDBj:8kg5
PDBsum8kg5
PubMed38853183
UniProtP03420|FUS_HRSVA Fusion glycoprotein F0 (Gene Name=F);
P10104

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