Structure of PDB 2qs4 Chain A Binding Site BS01

Receptor Information
>2qs4 Chain A (length=256) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLY
DVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDF
SKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKI
STYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRN
CNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWW
RGNGCP
Ligand information
Ligand IDLY5
InChIInChI=1S/C16H24F2N2O4/c17-16(18)5-13(15(23)24)20(8-16)7-9-1-2-10-6-19-12(14(21)22)4-11(10)3-9/h9-13,19H,1-8H2,(H,21,22)(H,23,24)/t9-,10-,11+,12-,13-/m0/s1
InChIKeyOXQXJYQSWZFDBB-WJTVCTBASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CN3CC(C[C@H]3C(=O)O)(F)F)C(=O)O
OpenEye OEToolkits 1.7.6C1CC2CNC(CC2CC1CN3CC(CC3C(=O)O)(F)F)C(=O)O
CACTVS 3.385OC(=O)[CH]1C[CH]2C[CH](CC[CH]2CN1)CN3CC(F)(F)C[CH]3C(O)=O
CACTVS 3.385OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)CN3CC(F)(F)C[C@H]3C(O)=O
ACDLabs 12.01FC1(CN(C(C1)C(O)=O)CC2CC3C(CC2)CNC(C(O)=O)C3)F
FormulaC16 H24 F2 N2 O4
Name(3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid;
LY466195
ChEMBLCHEMBL1234118
DrugBank
ZINCZINC000003989289
PDB chain2qs4 Chain A Residue 260 [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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PDB2qs4 Binding site and ligand flexibility revealed by high resolution crystal structures of GluK1 competitive antagonists.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		Y61 P88 T90 R95 S141 T142 S173 M189 E190 Y216
Binding residue
(residue number reindexed from 1)		Y60 P87 T89 R94 S140 T141 S172 M188 E189 Y215
Annotation score1
Binding affinityMOAD: Kd=38nM
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:2qs4, PDBe:2qs4, PDBj:2qs4
PDBsum2qs4
PubMed20558186
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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