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BioLiP

Structure of PDB 5ybf Chain C Binding Site BS04

Receptor Information
>5ybf Chain C (length=260) 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
RKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLLDKLKN
KWWYDKGECG
Ligand information
Ligand ID8SR
InChIInChI=1S/C16H17F3N4O2S/c1-8-6-11(16(17,18)19)22-23(8)7-12(24)21-15-13(14(20)25)9-4-2-3-5-10(9)26-15/h6H,2-5,7H2,1H3,(H2,20,25)(H,21,24)
InChIKeyPHLXSNIEQIKENK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)(F)F
CACTVS 3.385Cc1cc(nn1CC(=O)Nc2sc3CCCCc3c2C(N)=O)C(F)(F)F
FormulaC16 H17 F3 N4 O2 S
Name2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5ybf Chain C Residue 805 [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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PDB5ybf HBT1, a Novel AMPA Receptor Potentiator with Lower Agonistic Effect, Avoided Bell-Shaped Response in In Vitro BDNF Production.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K514 P515 S750 K751 G752
Binding residue
(residue number reindexed from 1)		K102 P103 S215 K216 G217
Annotation score1
Binding affinityMOAD: Kd=543nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:5ybf, PDBe:5ybf, PDBj:5ybf
PDBsum5ybf
PubMed29298820
UniProtP42262|GRIA2_HUMAN Glutamate receptor 2 (Gene Name=GRIA2)

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