Structure of PDB 5cbs Chain A Binding Site BS01

Receptor Information
>5cbs Chain A (length=260) 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
WWYDKGECGS
Ligand information
Ligand IDE42
InChIInChI=1S/C15H15NO3/c16-14(15(18)19)8-10-3-1-4-11(7-10)12-5-2-6-13(17)9-12/h1-7,9,14,17H,8,16H2,(H,18,19)/t14-/m1/s1
InChIKeyKLQKIRKWYATAMF-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](Cc1cccc(c1)c2cccc(O)c2)C(O)=O
ACDLabs 12.01c1c(cccc1CC(C(=O)O)N)c2cccc(c2)O
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2cccc(c2)O)C[C@H](C(=O)O)N
CACTVS 3.385N[C@H](Cc1cccc(c1)c2cccc(O)c2)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2cccc(c2)O)CC(C(=O)O)N
FormulaC15 H15 N O3
Name(R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid
ChEMBLCHEMBL3759959
DrugBank
ZINCZINC000263620653
PDB chain5cbs 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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PDB5cbs Studies on Aryl-Substituted Phenylalanines: Synthesis, Activity, and Different Binding Modes at AMPA Receptors.
Resolution1.801 Å
Binding residue
(original residue number in PDB)		Y58 L87 T88 R93 I108 S139 E190 D213 K215
Binding residue
(residue number reindexed from 1)		Y58 L87 T88 R93 I108 S139 E190 D213 K215
Annotation score1
Binding affinityMOAD: Kd=3.9uM
PDBbind-CN: -logKd/Ki=5.41,Kd=3.90uM
BindingDB: Ki=24000nM,IC50=6300nM
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:5cbs, PDBe:5cbs, PDBj:5cbs
PDBsum5cbs
PubMed26653877
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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