Structure of PDB 8pfi Chain B Binding Site BS02

Receptor Information
>8pfi Chain B (length=734) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITN
ESFQGLQNLTKINLNHNPNVGLNITDGAFLNLKNLRELLLEDNQLPQIPS
GLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFCEKTNIEDG
VFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGL
INLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLS
STSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLS
FNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPN
LSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLDPHSNFYHFTRP
LIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVLSG
TEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSLEFIQNFT
NLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRLDILWNDDDNRYISI
FKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHINDNMLKFFNWTLL
QQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNRISHLPSGFLSE
VSSLKHLDLSSNLLKTINKSALETKTTTKLSMLELHGNPFECTCDIGDFR
RWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLE
Ligand information
Ligand IDYHG
InChIInChI=1S/C29H40N8O2/c1-19-14-25(21-15-31-35(3)26(21)32-19)36-12-4-24-22(16-36)20(2)34-37(24)18-28-5-8-29(9-6-28,10-7-28)33-27(38)23-17-39-13-11-30-23/h14-15,23,30H,4-13,16-18H2,1-3H3,(H,33,38)/t23-,28-,29+/m0/s1
InChIKeyOXDQXRVWDYGAHX-WTWMYVDVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c2cnn(c2n1)C)N3CCc4c(c(nn4CC56CCC(CC5)(CC6)NC(=O)C7COCCN7)C)C3
CACTVS 3.385Cn1ncc2c(cc(C)nc12)N3CCc4n(CC56CCC(CC5)(CC6)NC(=O)[CH]7COCCN7)nc(C)c4C3
OpenEye OEToolkits 2.0.7Cc1cc(c2cnn(c2n1)C)N3CCc4c(c(nn4CC56CCC(CC5)(CC6)NC(=O)[C@@H]7COCCN7)C)C3
CACTVS 3.385Cn1ncc2c(cc(C)nc12)N3CCc4n(CC56CCC(CC5)(CC6)NC(=O)[C@@H]7COCCN7)nc(C)c4C3
FormulaC29 H40 N8 O2
Name(3~{S})-~{N}-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8pfi 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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PDB8pfi Discovery of the TLR7/8 Antagonist MHV370 for Treatment of Systemic Autoimmune Diseases.
Resolution2.785 Å
Binding residue
(original residue number in PDB)		F261 F346 Y348 G351 S352 V378 I403 F405 E427
Binding residue
(residue number reindexed from 1)		F216 F301 Y303 G306 S307 V333 I358 F360 E382
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:8pfi, PDBe:8pfi, PDBj:8pfi
PDBsum8pfi
PubMed37583811
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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