Structure of PDB 5wyz Chain B Binding Site BS02

Receptor Information
>5wyz Chain B (length=745) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNE
SFQGLQNLTKINLNHNPNVNGLNITDGAFLNLKNLRELLLEDNQLPQIPS
GLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNI
EDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDF
KGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYL
NLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEIL
DLSFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQ
LPNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVKDTFDPHS
NFYHFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSAN
SNAQVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNS
HYFRIAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVF
SGNRLDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPAS
LTELHINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLR
TLLLSHNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKTKLSMLELHGNP
FECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLE
Ligand information
Ligand ID7VF
InChIInChI=1S/C16H13NO2/c1-10-8-11(2-5-16(10)19)13-6-7-17-15-9-12(18)3-4-14(13)15/h2-9,18-19H,1H3
InChIKeyQXFYDRYRLOHSBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(ccc1O)c2ccnc3cc(O)ccc23
OpenEye OEToolkits 2.0.6Cc1cc(ccc1O)c2ccnc3c2ccc(c3)O
FormulaC16 H13 N O2
Name4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol
ChEMBLCHEMBL5176610
DrugBank
ZINC
PDB chain5wyz Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wyz Small-molecule inhibition of TLR8 through stabilization of its resting state
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F494 F495 A518 Q519 Y567
Binding residue
(residue number reindexed from 1)		F429 F430 A453 Q454 Y502
Annotation score1
Binding affinityMOAD: Kd=21nM
PDBbind-CN: -logKd/Ki=7.68,Kd=21nM
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:5wyz, PDBe:5wyz, PDBj:5wyz
PDBsum5wyz
PubMed29155428
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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