Structure of PDB 3w3m Chain A Binding Site BS01

Receptor Information
>3w3m Chain A (length=751) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITN
ESFQGLQNLTKINLNHNPNVGLNITDGAFLNLKNLRELLLEDNQLPQIPS
GLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNI
EDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDF
KGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYL
NLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEIL
DLSFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQ
LPNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLFEFDPHSNF
YHFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSN
AQVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHY
FRIAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSG
NRLDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLT
ELHINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTL
LLSHNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKLSML
ELHGNPFECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSL
E
Ligand information
Ligand IDRX8
InChIInChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)
InChIKeyBXNMTOQRYBFHNZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
OpenEye OEToolkits 1.7.6CCOCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N
ACDLabs 12.01n3c1ccccc1c2c(nc(n2CC(O)(C)C)COCC)c3N
FormulaC17 H22 N4 O2
Name1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;
R848;
Resiquimod
ChEMBLCHEMBL383322
DrugBankDB06530
ZINCZINC000028572103
PDB chain3w3m Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w3m Structural reorganization of the Toll-like receptor 8 dimer induced by agonistic ligands
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y348 S352 V378 F405
Binding residue
(residue number reindexed from 1)		Y306 S310 V336 F363
Annotation score1
Binding affinityBindingDB: EC50=4500nM
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:3w3m, PDBe:3w3m, PDBj:3w3m
PDBsum3w3m
PubMed23520111
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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