Structure of PDB 7crf Chain B Binding Site BS01

Receptor Information
>7crf Chain B (length=751) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNE
SFQGLQNLTKINLNHNPNNGLNITDGAFLNLKNLRELLLEDNQLPQIPSG
LPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIE
DGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFK
GLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLN
LSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILD
LSFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQL
PNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVKDEFDPHSN
FYHFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANS
NAQVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSH
YFRIAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFS
GNRLDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASL
TELHINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRT
LLLSHNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKLSMLELHGNPFEC
TCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLELTTCVSDV
T
Ligand information
Ligand IDGD0
InChIInChI=1S/C16H21IN2O2/c1-4-21-10-13-18-15(17)14(12-8-6-5-7-9-12)19(13)11-16(2,3)20/h5-9,20H,4,10-11H2,1-3H3
InChIKeyXCYMSVIYUJTAPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOCc1nc(I)c(n1CC(C)(C)O)c2ccccc2
OpenEye OEToolkits 2.0.7CCOCc1nc(c(n1CC(C)(C)O)c2ccccc2)I
FormulaC16 H21 I N2 O2
Name1-[2-(ethoxymethyl)-4-iodanyl-5-phenyl-imidazol-1-yl]-2-methyl-propan-2-ol
ChEMBL
DrugBank
ZINC
PDB chain7crf Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7crf Tetrasubstituted imidazoles as incognito Toll-like receptor 8 a(nta)gonists.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		F261 Y348 G351 S352 V378
Binding residue
(residue number reindexed from 1)		F218 Y305 G308 S309 V335
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:7crf, PDBe:7crf, PDBj:7crf
PDBsum7crf
PubMed34272380
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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