Structure of PDB 6lw1 Chain A Binding Site BS02

Receptor Information
>6lw1 Chain A (length=763) 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
DLSVNKISPYDKYARSCSCYKYGQTLDLSKNSIFFIKSSDFQHLSFLKCL
NLSGNLISQTLNGSEFQPLAELRYLDFSNNRLDLLHSTAFEELRKLEVLD
ISSNSHYFQSEGITHMLNFTKNLKVLQKLMMNDNDISSSTSRTMESESLR
TLEFRGNHLDVLWRDGDNRYLQLFKNLLKLEELDISKNSLSFLPSGVFDG
MPPNLKNLSLAKNGLKSFIWEKLRYLKNLETLDLSHNQLTTVPERLSNCS
RSLKNLILKNNQIRSLTKYFLQDAFQLRYLDLSSNKIQMIQKTSFPENVL
NNLKMLLLHHNRFLCTCDAVWFVWWVQHTEVTIPYLATDVTCVGPGAHKG
QSVISLDLYTCEL
Ligand information
Ligand IDEX3
InChIInChI=1S/C27H30FN7O/c1-4-36-27-30-17(2)24-26(32-27)35(25(31-24)20-9-21(28)12-29-11-20)14-19-7-5-18(6-8-19)13-34-16-22-10-23(34)15-33(22)3/h5-9,11-12,22-23H,4,10,13-16H2,1-3H3/t22-,23-/m0/s1
InChIKeyRIJUCCOLHSAZPO-GOTSBHOMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc(cc4)CN5C[C@@H]6C[C@H]5CN6C)C
CACTVS 3.385CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6
OpenEye OEToolkits 2.0.7CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc(cc4)CN5CC6CC5CN6C)C
CACTVS 3.385CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc3)c2n1)c6cncc(F)c6
FormulaC27 H30 F N7 O
Name2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine
ChEMBLCHEMBL5196933
DrugBank
ZINC
PDB chain6lw1 Chain B Residue 1001 [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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PDB6lw1 Structural analysis reveals TLR7 dynamics underlying antagonism.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F507 S530 Q531
Binding residue
(residue number reindexed from 1)		F435 S458 Q459
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:6lw1, PDBe:6lw1, PDBj:6lw1
PDBsum6lw1
PubMed33060576
UniProtB3Y653

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