Structure of PDB 5zsl Chain B Binding Site BS03

Receptor Information
>5zsl Chain B (length=777) 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
DLSVNKISPPQVLEQLYYFRYDKYARSCRFKSCYKYGQTLDLSKNSIFFI
KSSDFQHLSFLKCLNLSGNLISQTLNGSEFQPLAELRYLDFSNNRLDLLH
STAFEELRKLEVLDISSNSHYFQSEGITHMLNFTKNLKVLQKLMMNDNDI
SSSTSRTMESESLRTLEFRGNHLDVLWRDGDNRYLQLFKNLLKLEELDIS
KNSLSFLPSGVFDGMPPNLKNLSLAKNGLKSFIWEKLRYLKNLETLDLSH
NQLTTVPERLSNCSRSLKNLILKNNQIRSLTKYFLQDAFQLRYLDLSSNK
IQMIQKTSFPENVLNNLKMLLLHHNRFLCTCDAVWFVWWVQHTEVTIPYL
ATDVTCVGPGAHKGQSVISLDLYTCEL
Ligand information
Ligand ID9K9
InChIInChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
InChIKeyUASRYODFRYWBRC-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[P](O)(=O)O[C@@H]34)c2N1
ACDLabs 12.01O=C1c2c(NC(=N1)N)n(cn2)C4C3OP(OC3C(O4)CO)(=O)O
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3O[CH](CO)[CH]4O[P](O)(=O)O[CH]34)c2N1
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C4C(C(O3)CO)OP(=O)(O4)O)NC(=NC2=O)N
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)NC(=NC2=O)N
FormulaC10 H12 N5 O7 P
Name2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one
ChEMBL
DrugBank
ZINCZINC000004097050
PDB chain5zsl Chain B Residue 917 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zsl To be published
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q354 Y356 F408
Binding residue
(residue number reindexed from 1)		Q328 Y330 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:5zsl, PDBe:5zsl, PDBj:5zsl
PDBsum5zsl
PubMed30566863
UniProtB3Y653

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