Structure of PDB 4r6a Chain B Binding Site BS01

Receptor Information
>4r6a Chain B (length=740) 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
LSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLFEFDPHSNFYHF
TRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQV
LSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRI
AGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRL
DILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELH
INDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLS
HNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKSTTKLSMLELHGNPFEC
TCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVS
Ligand information
Ligand IDHB2
InChIInChI=1S/C18H24N4O/c1-4-5-10-14-21-15-16(22(14)11-18(2,3)23)12-8-6-7-9-13(12)20-17(15)19/h6-9,23H,4-5,10-11H2,1-3H3,(H2,19,20)
InChIKeyGITVQUOQRHRGQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
ACDLabs 12.01n3c1ccccc1c2c(nc(n2CC(O)(C)C)CCCC)c3N
OpenEye OEToolkits 1.7.6CCCCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N
FormulaC18 H24 N4 O
Name1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
ChEMBLCHEMBL1082983
DrugBank
ZINCZINC000049037645
PDB chain4r6a Chain A Residue 915 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r6a Hybrid-2: AnImidazoquinoline Dual Toll-like receptor 7/8 Agonist that Potently Activates Cytokine Production by Human Newborn and Adult Leukocytes
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y348 K350 G351 F405
Binding residue
(residue number reindexed from 1)		Y303 K305 G306 F360
Annotation score1
Binding affinityBindingDB: EC50=100nM
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:4r6a, PDBe:4r6a, PDBj:4r6a
PDBsum4r6a
PubMed
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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