Structure of PDB 7d76 Chain R Binding Site BS02

Receptor Information
>7d76 Chain R (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STVHILTRISQAGCGVSMIFLAFTIILYAFLRLSRERFKSEDAPKIHVAL
GGSLFLLNLAFLVNVGSGSKGSDAACWARGAVFHYFLLCAFTWMGLEAFH
LYLLAVRVFNTYFGHYFLKLSLVGWGLPALMVIGTGSANSYGLYTIRDRE
NRTSLELCWFREGTTMYALYITVHGYFLITFLFGMVVLALVVWKIFTLSR
ATAVKERGKNRKKVLTLLGLSSLVGVTWGLAIFTPLGLSTVYIFALFNSL
QGVFICCWFTILYLP
Ligand information
Ligand IDGXR
InChIInChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKeyNBMKJKDGKREAPL-DVTGEIKXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
CACTVS 3.385C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(Cl)[CH](O)C[C]2(C)[C]1(O)C(=O)CO
OpenEye OEToolkits 2.0.7C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C
OpenEye OEToolkits 2.0.7CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C
FormulaC22 H29 Cl O5
Name(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
ChEMBLCHEMBL1586
DrugBank
ZINCZINC000004097285
PDB chain7d76 Chain R Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7d76 Structures of the glucocorticoid-bound adhesion receptor GPR97-G o complex.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		F345 L498 F506 N510
Binding residue
(residue number reindexed from 1)		F83 L236 F244 N248
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0004930 G protein-coupled 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:7d76, PDBe:7d76, PDBj:7d76
PDBsum7d76
PubMed33408414
UniProtQ86Y34|AGRG3_HUMAN Adhesion G protein-coupled receptor G3 (Gene Name=ADGRG3)

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