Structure of PDB 8tty Chain B Binding Site BS01

Receptor Information
>8tty Chain B (length=768) Species: 9544 (Macaca mulatta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARWFPKTLPCDVTLDVSKNHVIVDCTDKHLTEIPGGIPTNTTNLTLTINH
IPDISPASFHRLVHLVEIDFRCNCVPIRLGSKSNMCPRRLQIKPRSFSGL
TYLKSLYLDGNQLLEIPQGLPPSLQLLSLEANNIFSIRKEQLTELANIEI
LYLGQNCYYRNPCYVSYSIEKDAFLNLTKLKVLSLKDNNVTTVPTVLPST
LTELYLYNNMIAEIQEDDFNNLNQLQILDLSGNCPRCYNAPFPCTPCKNN
SPLQIPVNAFDALTELKVLRLHSNSLQHVPPRWFKNINNLQELDLSQNFL
AKEIGDAKFLHFLPNLIQLDLSFNFELQVYRASMNLSQAFSSLKSLKILR
IRGYVFKELKSFQLSPLHNLQNLEVLDLGTNFIKIANLSMFKQFKRLKVI
DLSVNKISPLYYFRYDKYARSCSCYKYGQTLDLSKNSIFFIKSSDFQHLS
FLKCLNLSGNLISQTLNGSEFQPLAELRYLDFSNNRLDLLHSTAFEELRK
LEVLDISSNSHYFQSEGITHMLNFTKNLKVLQKLMMNDNDISSSTSRTME
SESLRTLEFRGNHLDVLWRDGDNRYLQLFKNLLKLEELDISKNSLSFLPS
GVFDGMPPNLKNLSLAKNGLKSFIWEKLRYLKNLETLDLSHNQLTTVPER
LSNCSRSLKNLILKNNQIRSLTKYFLQDAFQLRYLDLSSNKIQMIQKTSF
PENVLNNLKMLLLHHNRFLCTCDAVWFVWWVQHTEVTIPYLATDVTCVGP
GAHKGQSVISLDLYTCEL
Ligand information
Ligand IDQEC
InChIInChI=1S/C22H31N7O/c1-3-4-10-24-21-20-18(26-22(23)27-21)14-29(28-20)13-16-9-8-15(11-19(16)30-2)12-25-17-6-5-7-17/h8-9,11,14,17,25H,3-7,10,12-13H2,1-2H3,(H3,23,24,26,27)
InChIKeyCGDCRWDAYYPCJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCNc1nc(N)nc2cn(Cc3ccc(CNC4CCC4)cc3OC)nc12
ACDLabs 12.01COc1cc(CNC2CCC2)ccc1Cn1cc2nc(N)nc(NCCCC)c2n1
OpenEye OEToolkits 2.0.7CCCCNc1c2c(cn(n2)Cc3ccc(cc3OC)CNC4CCC4)nc(n1)N
FormulaC22 H31 N7 O
NameN~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
ChEMBL
DrugBank
ZINC
PDB chain8tty Chain A Residue 908 [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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PDB8tty Discovery of Novel TLR7 Agonists as Systemic Agent for Combination With aPD1 for Use in Immuno-oncology
Resolution2.101 Å
Binding residue
(original residue number in PDB)		F351 Q354 Y356 V381 F408
Binding residue
(residue number reindexed from 1)		F325 Q328 Y330 V355 F382
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8tty, PDBe:8tty, PDBj:8tty
PDBsum8tty
PubMed38352830
UniProtB3Y653

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