Structure of PDB 3qxm Chain B Binding Site BS01

Receptor Information
>3qxm Chain B (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYE
IRLVEDGKYGAQDDANGQWNGMVRELIDHKADLAVAPLAITYVREKVIDF
SKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKI
STYDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRN
CNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWW
RGNGCP
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 chain3qxm Chain B Residue 302 [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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PDB3qxm Binding and Selectivity of the Marine Toxin Neodysiherbaine A and Its Synthetic Analogues to GluK1 and GluK2 Kainate Receptors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		E409 Y457 P485 L486 A487 R492 V654 G657 A658 T659 M706 E707 T710
Binding residue
(residue number reindexed from 1)		E11 Y59 P87 L88 A89 R94 V136 G139 A140 T141 M188 E189 T192
Annotation score1
Binding affinityMOAD: Ki=33nM
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:3qxm, PDBe:3qxm, PDBj:3qxm
PDBsum3qxm
PubMed21893069
UniProtQ13002|GRIK2_HUMAN Glutamate receptor ionotropic, kainate 2 (Gene Name=GRIK2)

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