Structure of PDB 5m2v Chain A Binding Site BS01

Receptor Information
>5m2v Chain A (length=251) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVK
LVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKP
FMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTY
EKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNL
TQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGC
P
Ligand information
Ligand ID7E5
InChIInChI=1S/C12H13NO5/c14-11(15)8-3-1-2-4-10(8)18-7-5-9(12(16)17)13-6-7/h1-4,7,9,13H,5-6H2,(H,14,15)(H,16,17)/t7-,9+/m1/s1
InChIKeyXHABYXGKUZQAIW-APPZFPTMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)O)OC2CC(NC2)C(=O)O
CACTVS 3.385OC(=O)[C@@H]1C[C@H](CN1)Oc2ccccc2C(O)=O
CACTVS 3.385OC(=O)[CH]1C[CH](CN1)Oc2ccccc2C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)O)O[C@@H]2C[C@H](NC2)C(=O)O
FormulaC12 H13 N O5
Name(2~{S},4~{R})-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid
ChEMBLCHEMBL4117901
DrugBank
ZINCZINC000223803105
PDB chain5m2v 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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PDB5m2v Design and Synthesis of a Series of l-trans-4-Substituted Prolines as Selective Antagonists for the Ionotropic Glutamate Receptors Including Functional and X-ray Crystallographic Studies of New Subtype Selective Kainic Acid Receptor Subtype 1 (GluK1) Antagonist (2S,4R)-4-(2-Carboxyphenoxy)pyrrolidine-2-carboxylic Acid.
Resolution3.18 Å
Binding residue
(original residue number in PDB)		Y61 P88 L89 T90 R95 S141 M189 E190
Binding residue
(residue number reindexed from 1)		Y57 P84 L85 T86 R91 S137 M185 E186
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.40,Ki=4.0uM
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:5m2v, PDBe:5m2v, PDBj:5m2v
PDBsum5m2v
PubMed28005385
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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