Structure of PDB 3o6i Chain A Binding Site BS02

Receptor Information
>3o6i 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 IDO26
InChIInChI=1S/C20H29N5O2S/c1-20(2,3)17-12(9-22-4)10-25(24-17)11-15(26)23-19-16(18(21)27)13-7-5-6-8-14(13)28-19/h10,22H,5-9,11H2,1-4H3,(H2,21,27)(H,23,26)
InChIKeyORJNBGRVTFLPLF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1c3c(sc1NC(=O)Cn2nc(c(c2)CNC)C(C)(C)C)CCCC3)N
CACTVS 3.370CNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)c1c(cn(n1)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC
FormulaC20 H29 N5 O2 S
Name2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ChEMBLCHEMBL1234888
DrugBank
ZINCZINC000058638862
PDB chain3o6i Chain A Residue 265 [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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PDB3o6i 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 M107 S108 S217 K218 G219 L239 S242
Binding residue
(residue number reindexed from 1)		I92 P105 M107 S108 S217 K218 G219 L239 S242
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:3o6i, PDBe:3o6i, PDBj:3o6i
PDBsum3o6i
PubMed20817521
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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