Structure of PDB 5cbr Chain A Binding Site BS01

Receptor Information
>5cbr 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 ID4ZK
InChIInChI=1S/C14H12Cl2N2O3/c15-11-2-7(3-12(17)14(20)21)1-10(13(11)16)8-4-9(19)6-18-5-8/h1-2,4-6,12,19H,3,17H2,(H,20,21)/t12-/m0/s1
InChIKeyJDADEROVQGCQQJ-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(cc(c(c1c2cc(cnc2)O)Cl)Cl)C[C@@H](C(=O)O)N
CACTVS 3.385N[CH](Cc1cc(Cl)c(Cl)c(c1)c2cncc(O)c2)C(O)=O
CACTVS 3.385N[C@@H](Cc1cc(Cl)c(Cl)c(c1)c2cncc(O)c2)C(O)=O
ACDLabs 12.01NC(C(O)=O)Cc1cc(Cl)c(Cl)c(c1)c2cncc(c2)O
OpenEye OEToolkits 1.9.2c1c(cc(c(c1c2cc(cnc2)O)Cl)Cl)CC(C(=O)O)N
FormulaC14 H12 Cl2 N2 O3
Name3,4-dichloro-5-(5-hydroxypyridin-3-yl)-L-phenylalanine
ChEMBLCHEMBL3758336
DrugBank
ZINCZINC000263620590
PDB chain5cbr 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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PDB5cbr Studies on Aryl-Substituted Phenylalanines: Synthesis, Activity, and Different Binding Modes at AMPA Receptors.
Resolution1.996 Å
Binding residue
(original residue number in PDB)		Y58 P86 T88 R93 L135 S139 T140 T171 Y187 L189 E190 M193 Y217
Binding residue
(residue number reindexed from 1)		Y58 P86 T88 R93 L135 S139 T140 T171 Y187 L189 E190 M193 Y217
Annotation score1
Binding affinityMOAD: Kd=1.8uM
PDBbind-CN: -logKd/Ki=5.74,Kd=1.80uM
BindingDB: Ki=1740nM,IC50=3700nM
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:5cbr, PDBe:5cbr, PDBj:5cbr
PDBsum5cbr
PubMed26653877
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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