Structure of PDB 5gmh Chain B Binding Site BS02

Receptor Information
>5gmh Chain B (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 IDRX8
InChIInChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)
InChIKeyBXNMTOQRYBFHNZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
OpenEye OEToolkits 1.7.6CCOCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N
ACDLabs 12.01n3c1ccccc1c2c(nc(n2CC(O)(C)C)COCC)c3N
FormulaC17 H22 N4 O2
Name1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;
R848;
Resiquimod
ChEMBLCHEMBL383322
DrugBankDB06530
ZINCZINC000028572103
PDB chain5gmh Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5gmh Structural Analysis Reveals that Toll-like Receptor 7 Is a Dual Receptor for Guanosine and Single-Stranded RNA
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D555 L557 T586
Binding residue
(residue number reindexed from 1)		D492 L494 T523
Annotation score1
Binding affinityMOAD: Kd=0.49uM
PDBbind-CN: -logKd/Ki=6.31,Kd=0.49uM
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:5gmh, PDBe:5gmh, PDBj:5gmh
PDBsum5gmh
PubMed27742543
UniProtB3Y653

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