Structure of PDB 4ymb Chain B Binding Site BS01

Receptor Information
>4ymb Chain B (length=255) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLY
DVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDF
SKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKI
STYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRN
CNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWW
RGNGC
Ligand information
Ligand ID4E7
InChIInChI=1S/C15H19NO4/c1-2-4-11-8-16-13(15(19)20)12(11)9-5-3-6-10(7-9)14(17)18/h3,5-7,11-13,16H,2,4,8H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13+/m1/s1
InChIKeyOORLOXOWCACWSS-AGIUHOORSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCC1CNC(C1c2cccc(c2)C(=O)O)C(=O)O
CACTVS 3.385CCC[C@@H]1CN[C@@H]([C@H]1c2cccc(c2)C(O)=O)C(O)=O
ACDLabs 12.01N1C(C(C(C1)CCC)c2cc(ccc2)C(=O)O)C(O)=O
OpenEye OEToolkits 1.9.2CCC[C@@H]1CN[C@@H]([C@H]1c2cccc(c2)C(=O)O)C(=O)O
CACTVS 3.385CCC[CH]1CN[CH]([CH]1c2cccc(c2)C(O)=O)C(O)=O
FormulaC15 H19 N O4
Name(3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline
ChEMBL
DrugBank
ZINCZINC000263620853
PDB chain4ymb Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ymb Structure-Activity Relationship Study of Ionotropic Glutamate Receptor Antagonist (2S,3R)-3-(3-Carboxyphenyl)pyrrolidine-2-carboxylic Acid.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		Y61 P88 T90 R95 V137 T142 M189 E190 S193
Binding residue
(residue number reindexed from 1)		Y60 P87 T89 R94 V136 T141 M188 E189 S192
Annotation score1
Binding affinityMOAD: Ki=0.62uM
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:4ymb, PDBe:4ymb, PDBj:4ymb
PDBsum4ymb
PubMed26200741
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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