Structure of PDB 3tza Chain B Binding Site BS01

Receptor Information
>3tza Chain B (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 IDTZG
InChIInChI=1S/C12H13ClN2O6/c13-8-3-7(4-9(14)12(18)19)6(1-2-11(16)17)5-10(8)15(20)21/h3,5,9H,1-2,4,14H2,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyDRCLPFURMHGQPC-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[CH](Cc1cc(Cl)c(cc1CCC(O)=O)[N+]([O-])=O)C(O)=O
ACDLabs 12.01O=[N+]([O-])c1cc(c(cc1Cl)CC(C(=O)O)N)CCC(=O)O
OpenEye OEToolkits 1.7.2c1c(c(cc(c1[N+](=O)[O-])Cl)C[C@@H](C(=O)O)N)CCC(=O)O
CACTVS 3.370N[C@@H](Cc1cc(Cl)c(cc1CCC(O)=O)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.7.2c1c(c(cc(c1[N+](=O)[O-])Cl)CC(C(=O)O)N)CCC(=O)O
FormulaC12 H13 Cl N2 O6
Name(S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid
ChEMBLCHEMBL1835337
DrugBank
ZINCZINC000072124890
PDB chain3tza Chain B Residue 261 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tza A new phenylalanine derivative acts as an antagonist at the AMPA receptor GluA2 and introduces partial domain closure: synthesis, resolution, pharmacology, and crystal structure
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y58 L87 T88 R93 L135 T140 E190 M193 Y217
Binding residue
(residue number reindexed from 1)		Y58 L87 T88 R93 L135 T140 E190 M193 Y217
Annotation score1
Binding affinityMOAD: Ki=3.15uM
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:3tza, PDBe:3tza, PDBj:3tza
PDBsum3tza
PubMed21923187
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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