Structure of PDB 5neb Chain A Binding Site BS01

Receptor Information
>5neb 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]
GANRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFL
YDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVID
FSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSK
ISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQR
NCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKW
WRGNGC
Ligand information
Ligand ID8VE
InChIInChI=1S/C8H11N3O4/c1-11-3-2-9-5(7(12)13)4(3)6(10-11)8(14)15/h3-5,9H,2H2,1H3,(H,12,13)(H,14,15)/t3-,4-,5-/m0/s1
InChIKeyMUCHMWUQFYVYSF-YUPRTTJUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1[C@H]2CN[C@@H]([C@H]2C(=N1)C(=O)O)C(=O)O
CACTVS 3.385CN1N=C([CH]2[CH]1CN[CH]2C(O)=O)C(O)=O
CACTVS 3.385CN1N=C([C@H]2[C@@H]1CN[C@@H]2C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CN1C2CNC(C2C(=N1)C(=O)O)C(=O)O
FormulaC8 H11 N3 O4
Name(3~{a}~{R},4~{S},6~{a}~{R})-1-methyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-c]pyrazole-3,4-dicarboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5neb Chain A Residue 307 [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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PDB5neb Structure and Affinity of Two Bicyclic Glutamate Analogues at AMPA and Kainate Receptors.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y61 P88 T90 R95 G140 S141 T142 E190
Binding residue
(residue number reindexed from 1)		Y61 P88 T90 R95 G140 S141 T142 E190
Annotation score1
Binding affinityMOAD: Ki=17nM
PDBbind-CN: -logKd/Ki=7.77,Ki=17nM
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:5neb, PDBe:5neb, PDBj:5neb
PDBsum5neb
PubMed28691798
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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