Structure of PDB 6lvx Chain A Binding Site BS01

Receptor Information
>6lvx Chain A (length=771) Species: 9544 (Macaca mulatta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARWFPKTLPCDVTLDVKNHVIVDCTDKHLTEIPGGIPTNTTNLTLTINHI
PDISPASFHRLVHLVEIDFRCNCVPIRLGSKSNMCPRRLQIKPRSFSGLT
YLKSLYLDGNQLLEIPQGLPPSLQLLSLEANNIFSIRKEQLTELANIEIL
YLGQNCYYRNPCYVSYSIEKDAFLNLTKLKVLSLKDNNVTTVPTVLPSTL
TELYLYNNMIAEIQEDDFNNLNQLQILDLSGNCPRCYNAPFPCTPCKNNS
PLQIPVNAFDALTELKVLRLHSNSLQHVPPRWFKNINNLQELDLSQNFLA
KEIGDAKFLHFLPNLIQLDLSFNFELQVYRASMNLSQAFSSLKSLKILRI
RGYVFKELKSFQLSPLHNLQNLEVLDLGTNFIKIANLSMFKQFKRLKVID
LSVNKISPVLEQLYYFRYDKYARSCSCYKYGQTLDLSKNSIFFIKSSDFQ
HLSFLKCLNLSGNLISQTLNGSEFQPLAELRYLDFSNNRLDLLHSTAFEE
LRKLEVLDISSNSHYFQSEGITHMLNFTKNLKVLQKLMMNDNDISSSTSR
TMESESLRTLEFRGNHLDVLWRDGDNRYLQLFKNLLKLEELDISKNSLSF
LPSGVFDGMPPNLKNLSLAKNGLKSFIWEKLRYLKNLETLDLSHNQLTTV
PERLSNCSRSLKNLILKNNQIRSLTKYFLQDAFQLRYLDLSSNKIQMIQK
TSFPENVLNNLKMLLLHHNRFLCTCDAVWFVWWVQHTEVTIPYLATDVTC
VGPGAHKGQSVISLDLYTCEL
Ligand information
Ligand IDEWL
InChIInChI=1S/C16H19N5O2/c1-2-3-9-23-15-19-13(17)12-14(20-15)21(16(22)18-12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,18,22)(H2,17,19,20)
InChIKeyHEKGNUXGYUZNHH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCOc1nc(c2c(n1)N(C(=O)N2)Cc3ccccc3)N
CACTVS 3.385CCCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1
FormulaC16 H19 N5 O2
Name6-azanyl-2-butoxy-9-(phenylmethyl)-7H-purin-8-one
ChEMBLCHEMBL150961
DrugBank
ZINC
PDB chain6lvx Chain A 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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PDB6lvx Structural analysis reveals TLR7 dynamics underlying antagonism.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		T532 D555 L557 G584 I585 T586
Binding residue
(residue number reindexed from 1)		T468 D491 L493 G520 I521 T522
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6lvx, PDBe:6lvx, PDBj:6lvx
PDBsum6lvx
PubMed33060576
UniProtB3Y653

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