Structure of PDB 3h0a Chain A Binding Site BS02

Receptor Information
>3h0a Chain A (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDMPVERILEAELAVENDPVTNICQAADKQLFTLVEWAKRIPHFSELPLD
DQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAI
FDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREK
VYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDT
PIDTFLMEML
Ligand information
Ligand ID9RA
InChIInChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
InChIKeyNAVMQTYZDKMPEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C
ACDLabs 10.04O=C(O)c1ccc(cc1)C(/c2c(cc3c(c2)C(CCC3(C)C)(C)C)C)=C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C
FormulaC24 H28 O2
Name4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
ChEMBLCHEMBL1023
DrugBankDB00307
ZINCZINC000001539579
PDB chain3h0a Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h0a Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I268 A272 Q275 L309 F313 L326 A327 F346 C432 H435 L436
Binding residue
(residue number reindexed from 1)		I23 A27 Q30 L64 F68 L81 A82 F101 C187 H190 L191
Annotation score1
Binding affinityBindingDB: EC50=33nM,Kd=36nM,Ki=379nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003707 nuclear steroid receptor activity
GO:0008270 zinc ion binding
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:3h0a, PDBe:3h0a, PDBj:3h0a
PDBsum3h0a
PubMed19464171
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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