Structure of PDB 2znu Chain A Binding Site BS01

Receptor Information
>2znu Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFIY
DVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDF
SKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKI
STYEKMWAFMSSRQQTALVRNSDEGIQRVLTTDYALLMESTSIEYVTQRN
CNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWW
RGNGC
Ligand information
Ligand IDNDZ
InChIInChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/t4-,5+,6+,7+,8-,11+/m0/s1
InChIKeyNRTJEXLNSCGBJU-FQYLSUDWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C2C(C(C(CO2)O)O)OC1(CC(C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.5.0C1[C@@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O[C@@]1(C[C@@H](C(=O)O)N)C(=O)O
CACTVS 3.341N[C@@H](C[C@@]1(C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(N)CC2(OC1C(OCC(O)C1O)C2)C(=O)O
CACTVS 3.341N[CH](C[C]1(C[CH]2OC[CH](O)[CH](O)[CH]2O1)C(O)=O)C(O)=O
FormulaC11 H17 N O8
Name(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid
ChEMBLCHEMBL221868
DrugBank
ZINCZINC000035838253
PDB chain2znu Chain A Residue 1 [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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PDB2znu Binding and Selectivity of the Marine Toxin Neodysiherbaine A and Its Synthetic Analogues to GluK1 and GluK2 Kainate Receptors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E426 Y474 T503 R508 V670 G673 S674 T675 S706 M722 E723 S726
Binding residue
(residue number reindexed from 1)		E12 Y60 T89 R94 V136 G139 S140 T141 S172 M188 E189 S192
Annotation score1
Binding affinityMOAD: Ki=7.7nM
PDBbind-CN: -logKd/Ki=8.11,Ki=7.7nM
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:2znu, PDBe:2znu, PDBj:2znu
PDBsum2znu
PubMed21893069
UniProtP39086|GRIK1_HUMAN Glutamate receptor ionotropic, kainate 1 (Gene Name=GRIK1)

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