Structure of PDB 6ty5 Chain A Binding Site BS02

Receptor Information
>6ty5 Chain A (length=738) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITN
ESFQGLQNLTKINLNHNPNGLNITDGAFLNLKNLRELLLEDNQLPQIPSG
LPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFCEKTNIEDGV
FETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLI
NLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSS
TSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSF
NYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPNL
STINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLDPHSNFYHFTRPL
IKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVLSGT
EFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRIAGVT
HHLEFIQNFTNLKVLNLSHNNIYTLTKYNLESKSLVELVFSGNRLDILWN
RYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHINDNMLKFF
NWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNRISHLPS
GFLSVSSLKHLDLSSNLLKTINKSALETKTTTKLSMLELHGNPFECTCDI
GDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLE
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 1121 [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)		Y348 K350 G351 S352 V378 F405
Binding residue
(residue number reindexed from 1)		Y302 K304 G305 S306 V332 F359
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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