Structure of PDB 8jr9 Chain A Binding Site BS01

Receptor Information
>8jr9 Chain A (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSAEDKAAVERSKMIEKQLQKDKQVYRATHRLLLLGADNSGKSTIVKQMR
IYHVTSGIFETKFQVDKVNFHMFDVGAQRDERRKWIQCFNDVTAIIFVVD
SSDYNRLQEALNDFKSIWNNRWLRTISVILFLNKQDLLAEKVLAGKSKIE
DYFPEFARYTTPEDATPEEDPRVTRAKYFIRDEFLRISTASGDGRHYCYP
HFTCSVDTENARRIFNDCRDIIQRMHLRQYELL
Ligand information
Ligand IDKHF
InChIInChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)
InChIKeyLDZJFVOUPUFOHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)c4ccc(cc4)OC(F)(F)F)C)N5C(=O)NC(=O)C5(C)C
CACTVS 3.385Cc1cc(cc(C)c1CC[S](=O)(=O)N2CCC3(CC2)N=C(NC3=O)c4ccc(OC(F)(F)F)cc4)N5C(=O)NC(=O)C5(C)C
FormulaC29 H32 F3 N5 O6 S
NamePCO-371;
1-[3,5-dimethyl-4-[2-[[4-oxidanylidene-2-[4-(trifluoromethyloxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethyl-imidazolidine-2,4-dione
ChEMBLCHEMBL3976807
DrugBankDB14946
ZINC
PDB chain8jr9 Chain R Residue 601 [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]
PDB8jr9 Conserved class B GPCR activation by a biased intracellular agonist.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		Y391 E392
Binding residue
(residue number reindexed from 1)		Y230 E231
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0019001 guanyl nucleotide binding
GO:0031683 G-protein beta/gamma-subunit complex binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8jr9, PDBe:8jr9, PDBj:8jr9
PDBsum8jr9
PubMed37524305
UniProtP63092|GNAS2_HUMAN Guanine nucleotide-binding protein G(s) subunit alpha isoforms short (Gene Name=GNAS);
P63096|GNAI1_HUMAN Guanine nucleotide-binding protein G(i) subunit alpha-1 (Gene Name=GNAI1)

[Back to BioLiP]