Structure of PDB 8tty Chain B Binding Site BS02

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 B Residue 908 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		D555 L557 T586
Binding residue
(residue number reindexed from 1)		D488 L490 T519
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8tty, PDBe:8tty, PDBj:8tty
PDBsum8tty
PubMed38352830
UniProtB3Y653

[Back to BioLiP]