Structure of PDB 3w3j Chain A Binding Site BS01

Receptor Information
>3w3j Chain A (length=747) 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
LSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPDFEFDPHSNFYHF
TRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQV
LSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRI
AGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRL
DILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELH
INDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLS
HNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKLSMLELH
GNPFECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSL
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)		D543 D545 G572 V573 T574
Binding residue
(residue number reindexed from 1)		D473 D475 G502 V503 T504
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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