Structure of PDB 5wyx Chain B Binding Site BS02

Receptor Information
>5wyx Chain B (length=739) 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
PNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVKFDPHSNFY
HFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNA
QVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYV
THHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRLDIL
WNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHIND
NMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNR
ISHLPSGFLSEVSSLKHLDLSSNLLKTINKSTKLSMLELHGNPFECTCDI
GDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLEL
Ligand information
Ligand IDCU8
InChIInChI=1S/C14H12N4O/c1-9-3-2-4-10(7-9)12-5-6-16-14-11(13(15)19)8-17-18(12)14/h2-8H,1H3,(H2,15,19)
InChIKeyHNKGGVGQAVODNJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1)c2ccnc3n2ncc3C(=O)N
CACTVS 3.385Cc1cccc(c1)c2ccnc3n2ncc3C(N)=O
FormulaC14 H12 N4 O
Name7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL4553089
DrugBank
ZINC
PDB chain5wyx Chain B Residue 901 [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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PDB5wyx Small-molecule inhibition of TLR8 through stabilization of its resting state
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F495 A518 Q519
Binding residue
(residue number reindexed from 1)		F427 A450 Q451
Annotation score1
Binding affinityMOAD: Kd=0.22uM
PDBbind-CN: -logKd/Ki=6.66,Kd=0.22uM
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:5wyx, PDBe:5wyx, PDBj:5wyx
PDBsum5wyx
PubMed29155428
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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