Structure of PDB 6kya Chain B Binding Site BS01

Receptor Information
>6kya Chain B (length=730) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNES
FQGLQNLTKINLNHNPNVNGLNITDGAFLNLKNLRELLLEDNQLPQIPSG
LPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIE
DGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFK
GLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLN
LSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILD
LSFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQL
PNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVFDPHSNFYH
FTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQ
VLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFR
IAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNR
LDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTEL
HINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLL
SHNRISHLSLKHLDLSSNLLKTINKLSMLELHGNPFECTCDIGDFRRWMD
EHLNVKIPRLVDVICASPGDQRGKSIVSLE
Ligand information
Ligand IDDY3
InChIInChI=1S/C15H21N3OS/c1-10-8-13(9-11(2)12(10)3)18-14(6-5-7-19)16-17-15(18)20-4/h8-9,19H,5-7H2,1-4H3
InChIKeyWLYAKMVSMAFGQO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSc1nnc(CCCO)n1c2cc(C)c(C)c(C)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1C)C)n2c(nnc2SC)CCCO
FormulaC15 H21 N3 O S
Name3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol
ChEMBLCHEMBL4519240
DrugBank
ZINC
PDB chain6kya 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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PDB6kya Rationally Designed Small-Molecule Inhibitors Targeting an Unconventional Pocket on the TLR8 Protein-Protein Interface.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		F494 F495 A518
Binding residue
(residue number reindexed from 1)		F425 F426 A449
Annotation score1
Binding affinityBindingDB: IC50=30nM,Kd=225nM
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:6kya, PDBe:6kya, PDBj:6kya
PDBsum6kya
PubMed32233366
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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