Structure of PDB 4dld Chain A Binding Site BS01

Receptor Information
>4dld Chain A (length=255) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYD
VKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFS
KPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKIS
TYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNC
NLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWR
GNGCP
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 A 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 S141 T142 S173 E190 S193 Y216
Binding residue
(residue number reindexed from 1)		Y14 Y59 P86 L87 T88 R93 S139 T140 S171 E188 S191 Y214
Annotation score1
Binding affinityMOAD: Ki=1.5uM
PDBbind-CN: -logKd/Ki=5.82,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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