Structure of PDB 4x48 Chain A Binding Site BS03

Receptor Information
>4x48 Chain A (length=258) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKL
TIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFS
KPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIA
VFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQR
KPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNK
WWYDKGEC
Ligand information
Ligand IDXPF
InChIInChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3/t16-,17+/m0/s1
InChIKeyTTYKUKSFWHEBLI-DLBZAZTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)NC1COCC1Oc2ccc(cc2)c3ccc(s3)C#N
CACTVS 3.385CC(C)[S](=O)(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3sc(cc3)C#N
ACDLabs 12.01O=S(=O)(NC3COCC3Oc2ccc(c1sc(C#N)cc1)cc2)C(C)C
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3ccc(s3)C#N
CACTVS 3.385CC(C)[S](=O)(=O)N[CH]1COC[CH]1Oc2ccc(cc2)c3sc(cc3)C#N
FormulaC18 H20 N2 O4 S2
NameN-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide
ChEMBLCHEMBL5095022
DrugBankDB11843
ZINCZINC000072316201
PDB chain4x48 Chain C Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x48 The Discovery and Characterization of the alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptor Potentiator N-{(3S,4S)-4-[4-(5-Cyano-2-thienyl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide (PF-04958242).
Resolution1.89 Å
Binding residue
(original residue number in PDB)		K493 P494 S497 S729 K730 L751 N754
Binding residue
(residue number reindexed from 1)		K101 P102 S105 S214 K215 L236 N239
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.77,Ki=170nM
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:4x48, PDBe:4x48, PDBj:4x48
PDBsum4x48
PubMed25905800
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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