Structure of PDB 3fv1 Chain A Binding Site BS01

Receptor Information
>3fv1 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 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 chain3fv1 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fv1 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 P501 L502 T503 R508 V670 G673 S674 T675 S706 M722 E723 S726
Binding residue
(residue number reindexed from 1)		E12 Y60 P87 L88 T89 R94 V136 G139 S140 T141 S172 M188 E189 S192
Annotation score1
Binding affinityMOAD: Ki=0.5nM
PDBbind-CN: -logKd/Ki=9.30,Ki=0.5nM
BindingDB: Ki=0.740000nM
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
View graph for
Cellular Component
External links
PDB RCSB:3fv1, PDBe:3fv1, PDBj:3fv1
PDBsum3fv1
PubMed21893069
UniProtP39086|GRIK1_HUMAN Glutamate receptor ionotropic, kainate 1 (Gene Name=GRIK1)

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