Structure of PDB 5ybg Chain E Binding Site BS03

Receptor Information
>5ybg Chain E (length=261) 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
KWWYDKGECGS
Ligand information
Ligand ID8SO
InChIInChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1
InChIKeyULRDYYKSPCRXAJ-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)CCNS(=O)(=O)C
OpenEye OEToolkits 2.0.6CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)CCNS(=O)(=O)C
CACTVS 3.385CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(CCN[S](C)(=O)=O)cc2
CACTVS 3.385CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(CCN[S](C)(=O)=O)cc2
FormulaC21 H30 N2 O4 S2
NameN-[(2R)-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide
ChEMBLCHEMBL1277001
DrugBankDB12717
ZINCZINC000000593414
PDB chain5ybg Chain E Residue 902 [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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PDB5ybg HBT1, a Novel AMPA Receptor Potentiator with Lower Agonistic Effect, Avoided Bell-Shaped Response in In Vitro BDNF Production.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		P515 M517 S518 S750 K751 L772 N775
Binding residue
(residue number reindexed from 1)		P103 M105 S106 S215 K216 L237 N240
Annotation score1
Binding affinityMOAD: ic50=0.03uM
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
View graph for
Cellular Component
External links
PDB RCSB:5ybg, PDBe:5ybg, PDBj:5ybg
PDBsum5ybg
PubMed29298820
UniProtP42262|GRIA2_HUMAN Glutamate receptor 2 (Gene Name=GRIA2)

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