Structure of PDB 6yk2 Chain A Binding Site BS01

Receptor Information
>6yk2 Chain A (length=262) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFK
YKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVI
DFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRS
KIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYI
EQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKL
KNKWWYDKGECG
Ligand information
Ligand IDCGW
InChIInChI=1S/C9H11N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1
InChIKeyPETHBUJXGHVGGK-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1C2=C(CS1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N
CACTVS 3.385N[C@@H](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
CACTVS 3.385N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
OpenEye OEToolkits 2.0.6C1C2=C(CS1)N(C(=O)NC2=O)CC(C(=O)O)N
FormulaC9 H11 N3 O4 S
Name(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid
ChEMBLCHEMBL492469
DrugBank
ZINCZINC000040423756
PDB chain6yk2 Chain A Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6yk2 Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions.
Resolution1.612 Å
Binding residue
(original residue number in PDB)		E13 Y61 P89 L90 T91 R96 L138 G141 S142 T143 L192 E193 M196
Binding residue
(residue number reindexed from 1)		E13 Y61 P89 L90 T91 R96 L138 G141 S142 T143 L192 E193 M196
Annotation score1
Binding affinityMOAD: Ki=0.762uM
BindingDB: Ki=80nM,EC50=12600nM
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:6yk2, PDBe:6yk2, PDBj:6yk2
PDBsum6yk2
PubMed32437601
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

[Back to BioLiP]