Structure of PDB 4dld Chain B Binding Site BS01

Receptor Information
>4dld Chain B (length=254) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDV
KLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSK
PFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKIST
YEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCN
LTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRG
NGCP
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 chain4dld Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dld Structural and pharmacological characterization of phenylalanine-based AMPA receptor antagonists at kainate receptors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y16 Y61 P88 L89 T90 R95 G140 S141 T142 S173 E190 S193 Y216
Binding residue
(residue number reindexed from 1)		Y13 Y58 P85 L86 T87 R92 G137 S138 T139 S170 E187 S190 Y213
Annotation score1
Binding affinityMOAD: Ki=1.5uM
BindingDB: Ki=3000nM
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:4dld, PDBe:4dld, PDBj:4dld
PDBsum4dld
PubMed22407805
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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