Structure of PDB 3fvg Chain A Binding Site BS01

Receptor Information
>3fvg Chain A (length=256) 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
RGNGCP
Ligand information
Ligand IDMS8
InChIInChI=1S/C11H17NO6/c12-6(9(13)14)4-11(10(15)16)5-8-7(18-11)2-1-3-17-8/h6-8H,1-5,12H2,(H,13,14)(H,15,16)/t6-,7+,8+,11+/m0/s1
InChIKeyRZIYCCQNKHONBB-PRKAOEEVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@@H](C[C@@]1(C[C@H]2OCCC[C@H]2O1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C1C[C@@H]2[C@@H](C[C@](O2)(C[C@@H](C(=O)O)N)C(=O)O)OC1
CACTVS 3.341N[CH](C[C]1(C[CH]2OCCC[CH]2O1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C1CC2C(CC(O2)(CC(C(=O)O)N)C(=O)O)OC1
ACDLabs 10.04O=C(O)C(N)CC2(OC1C(OCCC1)C2)C(=O)O
FormulaC11 H17 N O6
Name(2R,3aR,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000038235795
PDB chain3fvg Chain A Residue 901 [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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PDB3fvg Binding and Selectivity of the Marine Toxin Neodysiherbaine A and Its Synthetic Analogues to GluK1 and GluK2 Kainate Receptors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E426 Y474 L502 T503 R508 G673 S674 T675 E723 S726
Binding residue
(residue number reindexed from 1)		E12 Y60 L88 T89 R94 G139 S140 T141 E189 S192
Annotation score1
Binding affinityMOAD: Ki=128nM
PDBbind-CN: -logKd/Ki=6.89,Ki=128nM
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:3fvg, PDBe:3fvg, PDBj:3fvg
PDBsum3fvg
PubMed21893069
UniProtP39086|GRIK1_HUMAN Glutamate receptor ionotropic, kainate 1 (Gene Name=GRIK1)

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