Structure of PDB 5awb Chain A Binding Site BS01

Receptor Information
>5awb Chain A (length=748) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRSYPCDEKKQSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNES
FQGLQNLTKINLNHNPNVGLNITDGAFLNLKNLRELLLEDNQLPQIPSGL
PESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIED
GVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKG
LINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNL
SSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDL
SFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLP
NLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLFEFDPHSNFYH
FTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQ
VLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFR
IAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNR
LDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTEL
HINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLL
SHNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKLSMLEL
HGNPFECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSL
Ligand information
Ligand IDM0A
InChIInChI=1S/C22H25N5/c1-2-3-11-19-26-20-21(17-9-4-5-10-18(17)25-22(20)24)27(19)14-16-8-6-7-15(12-16)13-23/h4-10,12H,2-3,11,13-14,23H2,1H3,(H2,24,25)
InChIKeyAKLBWCHTGHQPMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4
OpenEye OEToolkits 1.9.2CCCCc1nc2c(n1Cc3cccc(c3)CN)c4ccccc4nc2N
FormulaC22 H25 N5
Name1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
ChEMBLCHEMBL1271705
DrugBank
ZINCZINC000064528094
PDB chain5awb 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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PDB5awb Structure-Based Design of Human TLR8-Specific Agonists with Augmented Potency and Adjuvanticity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y348 G351 S352 Y353 F405 R429
Binding residue
(residue number reindexed from 1)		Y304 G307 S308 Y309 F361 R385
Annotation score1
Binding affinityBindingDB: EC50=14nM
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:5awb, PDBe:5awb, PDBj:5awb
PDBsum5awb
PubMed26351878
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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