Structure of PDB 8pfi Chain B Binding Site BS01

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 A Residue 907 [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)		F495 A518 Q519 R541
Binding residue
(residue number reindexed from 1)		F422 A445 Q446 R468
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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