Structure of PDB 3o6h Chain A Binding Site BS02

Receptor Information
>3o6h Chain A (length=261) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKY
KLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVID
FSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSK
IAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIE
QRKPCDTMKVGGNLDSKGYGIATPKGSSLGTPVNLAVLKLSEQGVLDKLK
NKWWYDKGECG
Ligand information
Ligand IDO25
InChIInChI=1S/C18H22F3N5O2S/c1-2-23-7-10-8-26(25-15(10)18(19,20)21)9-13(27)24-17-14(16(22)28)11-5-3-4-6-12(11)29-17/h8,23H,2-7,9H2,1H3,(H2,22,28)(H,24,27)
InChIKeyMEANENDBNRVQSP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1nn(cc1CNCC)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3
OpenEye OEToolkits 1.7.0CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N
CACTVS 3.370CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F
FormulaC18 H22 F3 N5 O2 S
Name2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ChEMBLCHEMBL1234887
DrugBank
ZINCZINC000058650638
PDB chain3o6h 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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PDB3o6h A novel series of positive modulators of the AMPA receptor: structure-based lead optimization.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P105 F106 M107 S108 S217 K218 G219 L239 S242
Binding residue
(residue number reindexed from 1)		P104 F105 M106 S107 S216 K217 G218 L238 S241
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:3o6h, PDBe:3o6h, PDBj:3o6h
PDBsum3o6h
PubMed20817521
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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