Structure of PDB 8s9h Chain A Binding Site BS02

Receptor Information
>8s9h Chain A (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 IDZWV
InChIInChI=1S/C28H42N8O3/c1-3-4-21(7-12-37)32-27-26-23(33-28(29)34-27)17-31-36(26)18-24-25(38-2)15-20(16-30-24)19-5-10-35(11-6-19)22-8-13-39-14-9-22/h15-17,19,21-22,37H,3-14,18H2,1-2H3,(H3,29,32,33,34)/t21-/m0/s1
InChIKeyRZRJLAWKPZNKQG-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(CCO)Nc1c2c(cnn2Cc3c(cc(cn3)C4CCN(CC4)C5CCOCC5)OC)nc(n1)N
CACTVS 3.385CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(cc3OC)C4CCN(CC4)C5CCOCC5)c12
OpenEye OEToolkits 2.0.7CCC[C@@H](CCO)Nc1c2c(cnn2Cc3c(cc(cn3)C4CCN(CC4)C5CCOCC5)OC)nc(n1)N
CACTVS 3.385CCC[CH](CCO)Nc1nc(N)nc2cnn(Cc3ncc(cc3OC)C4CCN(CC4)C5CCOCC5)c12
ACDLabs 12.01CCCC(CCO)Nc1nc(N)nc2cnn(Cc3ncc(cc3OC)C3CCN(CC3)C3CCOCC3)c12
FormulaC28 H42 N8 O3
Name(3S)-3-{[5-amino-1-({3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]pyridin-2-yl}methyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino}hexan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain8s9h 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]
PDB8s9h Identification and Optimization of Small Molecule Pyrazolopyrimidine TLR7 Agonists for Applications in Immuno-oncology
Resolution2.437 Å
Binding residue
(original residue number in PDB)		Y264 F351 L353 Q354 Y356 V381 F408
Binding residue
(residue number reindexed from 1)		Y238 F325 L327 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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8s9h, PDBe:8s9h, PDBj:8s9h
PDBsum8s9h
PubMed38352849
UniProtB3Y653

[Back to BioLiP]