Structure of PDB 3w3j Chain B Binding Site BS01

Receptor Information
>3w3j Chain B (length=746) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRSYPCDEKKQVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESF
QGLQNLTKINLNHNPNVGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLP
ESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDG
VFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGL
INLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLS
STSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLS
FNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPN
LSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPFEFDPHSNFYHFT
RPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVL
SGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRIA
GVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRLD
ILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHI
NDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSH
NRISHLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKLSMLELHG
NPFECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSL
Ligand information
Ligand IDC09
InChIInChI=1S/C13H14N4O/c1-2-18-7-10-16-11-8-5-3-4-6-9(8)15-13(14)12(11)17-10/h3-6H,2,7H2,1H3,(H2,14,15)(H,16,17)
InChIKeyDEVCLHVFELRPIU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOCc1[nH]c2c3ccccc3nc(c2n1)N
CACTVS 3.370CCOCc1[nH]c2c3ccccc3nc(N)c2n1
ACDLabs 12.01n3c1ccccc1c2c(nc(n2)COCC)c3N
FormulaC13 H14 N4 O
Name2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine;
CL097
ChEMBLCHEMBL4081845
DrugBank
ZINCZINC000035855615
PDB chain3w3j Chain A Residue 1014 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w3j Structural reorganization of the Toll-like receptor 8 dimer induced by agonistic ligands
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y348 Y353 V378 F405
Binding residue
(residue number reindexed from 1)		Y303 Y308 V333 F360
Annotation score1
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:3w3j, PDBe:3w3j, PDBj:3w3j
PDBsum3w3j
PubMed23520111
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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