Structure of PDB 5y41 Chain B Binding Site BS01

Receptor Information
>5y41 Chain B (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPVSLISALVRAHVDSNPAMTSLDYSRFQANPDTQHIQQFYDLLTGSMEI
IRGWAEKIPGFADLPKADQDLLFESAFLELFVLRLAYRSNPVEGKLIFCN
GVVLHRLQCVRGFGEWIDSIVEFSSNLQNMNIDISAFSCIAALAMVTERH
GLKEPKRVEELQNKIVNCLKDHVTFNNGGLNRPNYLSKLLGKLPELRTLC
TQGLQRIFYLKLEDLVPPPAIIDKLFLDTLPF
Ligand information
Ligand IDRPG
InChIInChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
InChIKeyBGKHCLZFGPIKKU-LDDQNKHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O
CACTVS 3.385CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O
OpenEye OEToolkits 2.0.6CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
CACTVS 3.385CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CCCCCCC(O)=O
FormulaC20 H32 O4
Name(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid;
PROSTAGLANDIN A1 (PGA1)
ChEMBLCHEMBL1084644
DrugBank
ZINCZINC000004096507
PDB chain5y41 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5y41 PGE1 and PGA1 bind to Nurr1 and activate its transcriptional function.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		E440 S441 F443 L444 R515 C566 L591 T595 P597
Binding residue
(residue number reindexed from 1)		E74 S75 F77 L78 R149 C200 L225 T229 P231
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5y41, PDBe:5y41, PDBj:5y41
PDBsum5y41
PubMed32451509
UniProtP43354|NR4A2_HUMAN Nuclear receptor subfamily 4 group A member 2 (Gene Name=NR4A2)

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