Structure of PDB 8ttz Chain A Binding Site BS02

Receptor Information
>8ttz Chain A (length=772) 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
DLSVNKISPVLEQLYYFRYDKYARSCSCYKYGQTLDLSKNSIFFIKSSDF
QHLSFLKCLNLSGNLISQTLNGSEFQPLAELRYLDFSNNRLDLLHSTAFE
ELRKLEVLDISSNSHYFQSEGITHMLNFTKNLKVLQKLMMNDNDISSSTS
RTMESESLRTLEFRGNHLDVLWRDGDNRYLQLFKNLLKLEELDISKNSLS
FLPSGVFDGMPPNLKNLSLAKNGLKSFIWEKLRYLKNLETLDLSHNQLTT
VPERLSNCSRSLKNLILKNNQIRSLTKYFLQDAFQLRYLDLSSNKIQMIQ
KTSFPENVLNNLKMLLLHHNRFLCTCDAVWFVWWVQHTEVTIPYLATDVT
CVGPGAHKGQSVISLDLYTCEL
Ligand information
Ligand IDQCX
InChIInChI=1S/C25H37N7O3/c1-3-4-20(7-10-33)29-24-23-21(30-25(26)31-24)15-28-32(23)16-18-6-5-17(13-22(18)34-2)14-27-19-8-11-35-12-9-19/h5-6,13,15,19-20,27,33H,3-4,7-12,14,16H2,1-2H3,(H3,26,29,30,31)/t20-/m0/s1
InChIKeyPVTVUOZOPYPPBJ-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC[C@@H](CCO)Nc1c2c(cnn2Cc3ccc(cc3OC)CNC4CCOCC4)nc(n1)N
CACTVS 3.385CCC[CH](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
CACTVS 3.385CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
OpenEye OEToolkits 2.0.7CCCC(CCO)Nc1c2c(cnn2Cc3ccc(cc3OC)CNC4CCOCC4)nc(n1)N
ACDLabs 12.01CCCC(CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
FormulaC25 H37 N7 O3
Name(3S)-3-({5-amino-1-[(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)hexan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain8ttz 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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PDB8ttz Discovery of Novel TLR7 Agonists as Systemic Agent for Combination With aPD1 for Use in Immuno-oncology
Resolution3.14 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ttz, PDBe:8ttz, PDBj:8ttz
PDBsum8ttz
PubMed38352830
UniProtB3Y653

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