Structure of PDB 3o6g Chain A Binding Site BS02

Receptor Information
>3o6g Chain A (length=263) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFK
YKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVI
DFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRS
KIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYI
EQRKPCDTMKVGGNLDSKGYGIATPKGSSLGTPVNLAVLKLSEQGVLDKL
KNKWWYDKGECGA
Ligand information
Ligand IDO27
InChIInChI=1S/C23H28F3N5O2S/c24-23(25,26)20-14-5-1-3-7-16(14)31(30-20)12-18(32)29-22-19(15-6-2-4-8-17(15)34-22)21(33)28-13-9-10-27-11-13/h13,27H,1-12H2,(H,28,33)(H,29,32)/t13-/m1/s1
InChIKeyCFYCEUGQUDABFL-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NC5CCNC5)C(F)(F)F)C1
OpenEye OEToolkits 1.7.6C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)N[C@@H]5CCNC5)C(F)(F)F)C1
ACDLabs 12.01FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc5c(c3C(=O)NC4CCNC4)CCCC5
CACTVS 3.370FC(F)(F)c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[CH]4CCNC4)c5CCCCc15
CACTVS 3.370FC(F)(F)c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[C@@H]4CCNC4)c5CCCCc15
FormulaC23 H28 F3 N5 O2 S
NameN-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ChEMBLCHEMBL1234889
DrugBank
ZINCZINC000058660649
PDB chain3o6g Chain A Residue 268 [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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PDB3o6g A novel series of positive modulators of the AMPA receptor: structure-based lead optimization.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I92 P105 F106 S108 K218 G219 L239 S242 L247 D248
Binding residue
(residue number reindexed from 1)		I92 P105 F106 S108 K218 G219 L239 S242 L247 D248
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:3o6g, PDBe:3o6g, PDBj:3o6g
PDBsum3o6g
PubMed20817521
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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