Structure of PDB 4fat Chain A Binding Site BS02

Receptor Information
>4fat 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 ID496
InChIInChI=1S/C16H17F3N4O3S/c17-16(18,19)13-8(7-24)5-23(22-13)6-11(25)21-15-12(14(20)26)9-3-1-2-4-10(9)27-15/h5,24H,1-4,6-7H2,(H2,20,26)(H,21,25)
InChIKeyZGRBZBGNPZBNLW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1nn(cc1CO)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3
OpenEye OEToolkits 1.7.6c1c(c(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)(F)F)CO
CACTVS 3.370NC(=O)c1c(NC(=O)Cn2cc(CO)c(n2)C(F)(F)F)sc3CCCCc13
FormulaC16 H17 F3 N4 O3 S
Name2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ChEMBLCHEMBL1642150
DrugBank
ZINCZINC000066258674
PDB chain4fat Chain A Residue 302 [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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PDB4fat Functional analysis of a novel positive allosteric modulator of AMPA receptors derived from a structure-based drug design strategy.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		P105 M107 S108 S217 K218 G219 L239 S242
Binding residue
(residue number reindexed from 1)		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:4fat, PDBe:4fat, PDBj:4fat
PDBsum4fat
PubMed22735771
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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