Structure of PDB 3gba Chain B Binding Site BS01

Receptor Information
>3gba Chain B (length=257) 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
WRGNGCP
Ligand information
Ligand IDDYH
InChIInChI=1S/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7)8)2-5(13)10(16)17/h5-9,14-15H,2-4,13H2,1H3,(H,16,17)(H,18,19)/t5-,6+,7+,8+,9-,12+/m0/s1
InChIKeyYUSZFKPLFIQTGF-FDNSHYBFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CC2(OC1C(OCC(O)C1NC)C2)C(=O)O
CACTVS 3.341CN[C@@H]1[C@H](O)CO[C@@H]2C[C@@](C[C@H](N)C(O)=O)(O[C@H]12)C(O)=O
OpenEye OEToolkits 1.5.0CN[C@@H]1[C@@H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C(=O)O)N)C(=O)O)O
OpenEye OEToolkits 1.5.0CNC1C(COC2C1OC(C2)(CC(C(=O)O)N)C(=O)O)O
CACTVS 3.341CN[CH]1[CH](O)CO[CH]2C[C](C[CH](N)C(O)=O)(O[CH]12)C(O)=O
FormulaC12 H20 N2 O7
Name(2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid
ChEMBLCHEMBL221142
DrugBank
ZINCZINC000028604440
PDB chain3gba Chain B Residue 258 [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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PDB3gba Full Domain Closure of the Ligand-binding Core of the Ionotropic Glutamate Receptor iGluR5 Induced by the High Affinity Agonist Dysiherbaine and the Functional Antagonist 8,9-Dideoxyneodysiherbaine
Resolution1.35 Å
Binding residue
(original residue number in PDB)		E13 Y61 P88 L89 T90 R95 V137 G140 S141 T142 S173 M189 E190 S193
Binding residue
(residue number reindexed from 1)		E13 Y61 P88 L89 T90 R95 V137 G140 S141 T142 S173 M189 E190 S193
Annotation score1
Binding affinityMOAD: Ki=0.848nM
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:3gba, PDBe:3gba, PDBj:3gba
PDBsum3gba
PubMed19297335
UniProtP22756|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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