Structure of PDB 3rn8 Chain B Binding Site BS02

Receptor Information
>3rn8 Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYK
LTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDF
SKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKI
AVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQ
RKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKN
KWWYDKGEC
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 B 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 S217 K218 G219 N242
Binding residue
(residue number reindexed from 1)		P103 S106 S215 K216 G217 N240
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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