Structure of PDB 3rn8 Chain A Binding Site BS02

Receptor Information
>3rn8 Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKL
TIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFS
KPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIA
VFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQR
KPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNK
WWYDKGEC
Ligand information
Ligand IDRN8
InChIInChI=1S/C22H16N2O4S2/c1-3-15-13(9-23)17(19(29-15)21(25)26)11-5-7-12(8-6-11)18-14(10-24)16(4-2)30-20(18)22(27)28/h5-8H,3-4H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyBWTPBGGGXPNPMW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#N)C(O)=O)c1C#N
ACDLabs 12.01N#Cc1c(c(sc1CC)C(=O)O)c3ccc(c2c(C#N)c(sc2C(=O)O)CC)cc3
OpenEye OEToolkits 1.7.2CCc1c(c(c(s1)C(=O)O)c2ccc(cc2)c3c(c(sc3C(=O)O)CC)C#N)C#N
FormulaC22 H16 N2 O4 S2
Name3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)
ChEMBL
DrugBank
ZINCZINC000066167074
PDB chain3rn8 Chain A Residue 281 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rn8 Structural and functional analysis of two new positive allosteric modulators of GluA2 desensitization and deactivation.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P105 S108 N242
Binding residue
(residue number reindexed from 1)		P102 S105 N239
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:3rn8, PDBe:3rn8, PDBj:3rn8
PDBsum3rn8
PubMed21543522
UniProtP42262|GRIA2_HUMAN Glutamate receptor 2 (Gene Name=GRIA2)

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