Structure of PDB 4u4s Chain A Binding Site BS01

Receptor Information
>4u4s Chain A (length=256) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKL
TIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFS
KPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIA
VFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQR
KPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNK
WWYDEC
Ligand information
Ligand ID3C1
InChIInChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-5-9-4-3-7(8)11/h3-5,10H,2,6H2,1H3
InChIKeyQAUSQKIKGJNUAS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN1CNS(=O)(=O)c2c1ccnc2
CACTVS 3.385CCN1CN[S](=O)(=O)c2cnccc12
ACDLabs 12.01O=S2(=O)c1cnccc1N(CN2)CC
FormulaC8 H11 N3 O2 S
Name4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
ChEMBLCHEMBL99732
DrugBank
ZINCZINC000013555623
PDB chain4u4s Chain A Residue 801 [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]
PDB4u4s Positive Allosteric Modulators of 2-Amino-3-(3-hydroxy-5-methylisoxazol-4-yl)propionic Acid Receptors Belonging to 4-Cyclopropyl-3,4-dihydro-2H-1,2,4-pyridothiadiazine Dioxides and Diversely Chloro-Substituted 4-Cyclopropyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P494 S729 K730 G731
Binding residue
(residue number reindexed from 1)		P102 S214 K215 G216
Annotation score1
Binding affinityMOAD: Kd=1200uM
PDBbind-CN: -logKd/Ki=2.92,Kd=1200uM
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:4u4s, PDBe:4u4s, PDBj:4u4s
PDBsum4u4s
PubMed25375781
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

[Back to BioLiP]