Structure of PDB 8gw8 Chain R Binding Site BS01

Receptor Information
>8gw8 Chain R (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTVGYSVSLASLTVAVLILAYFRRLHCTRNYIHMHLFLSFMLRAVSIFVK
DAVLYSCRVAVTFFLYFLATNYYWILVEGLYLHSLIFMAFFSKYLWGFTV
FGWGLPAVFVAVWVSVRATLKWIIQVPILASIVLNFILFINIVRVLATKL
RETNAGRCDTRQQYRKLLKSTLVLMPLFGVHYIVFMMLFNSFQGFFVAII
YCFCNGEVQAEIKKSWSRWT
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 chain8gw8 Chain R Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gw8 Class B1 GPCR activation by an intracellular agonist.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R219 H223 L226 E302 L411 M414 P415 L416 F417 F454 Y459 N463
Binding residue
(residue number reindexed from 1)		R29 H33 L36 E78 L172 M175 P176 L177 F178 F196 Y201 N205
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0004930 G protein-coupled receptor activity
GO:0004991 parathyroid hormone receptor activity
Biological Process
GO:0007166 cell surface receptor signaling pathway
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8gw8, PDBe:8gw8, PDBj:8gw8
PDBsum8gw8
PubMed37286611
UniProtQ03431|PTH1R_HUMAN Parathyroid hormone/parathyroid hormone-related peptide receptor (Gene Name=PTH1R)

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