Structure of PDB 6ty5 Chain B Binding Site BS01

Receptor Information
>6ty5 Chain B (length=743) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITN
ESFQGLQNLTKINLNHNPNGLNITDGAFLNLKNLRELLLEDNQLPQIPSG
LPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYCEKTNIEDGVF
ETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLIN
LTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSST
SLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSFN
YIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPNLS
TINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVDPHSNFYHFTRPL
IKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVLSGT
EFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRIAGVT
HHLEFIQNFTNLKVLNLSHNNIYTLTKYNLESKSLVELVFSGNRLDILWN
DDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHINDNM
LKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNRIS
HLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKLSMLELHGNPFE
CTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLE
Ligand information
Ligand IDO0W
InChIInChI=1S/C21H22N4O2/c1-13-9-14(18-12-24(2)21(26)17-5-8-27-20(17)18)10-15-11-25(23-19(13)15)16-3-6-22-7-4-16/h5,8-12,16,22H,3-4,6-7H2,1-2H3
InChIKeyZDDPECPWLZOLGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1nn(c2)C3CCNCC3)C4=CN(C(=O)c5c4occ5)C
CACTVS 3.385CN1C=C(c2cc(C)c3nn(cc3c2)C4CCNCC4)c5occc5C1=O
FormulaC21 H22 N4 O2
Name5-methyl-7-(7-methyl-2-piperidin-4-yl-indazol-5-yl)furo[3,2-c]pyridin-4-one
ChEMBLCHEMBL4634366
DrugBank
ZINC
PDB chain6ty5 Chain B Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ty5 Target-Based Identification and Optimization of 5-Indazol-5-yl Pyridones as Toll-like Receptor 7 and 8 Antagonists Using a Biochemical TLR8 Antagonist Competition Assay.
Resolution2.793 Å
Binding residue
(original residue number in PDB)		F261 F346 Y348 G351 S352 V378 F405
Binding residue
(residue number reindexed from 1)		F214 F299 Y301 G304 S305 V331 F358
Annotation score1
Binding affinityBindingDB: IC50=400nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
Biological Process
GO:0002224 toll-like receptor signaling pathway
GO:0006955 immune response
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ty5, PDBe:6ty5, PDBj:6ty5
PDBsum6ty5
PubMed32786235
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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