Structure of PDB 4rme Chain A Binding Site BS02

Receptor Information
>4rme Chain A (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPL
DDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGA
IFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALRE
KVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGD
TPIDTFLMEMLEAP
Ligand information
Ligand ID3T2
InChIInChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+
InChIKeyFMJPOOLCNCUSEB-QBSSGBIUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)\C=C(\C=C\C=C(/C=C1/C(=C(C(C)C)CCC1)CCC(C)C)C)C
CACTVS 3.385CC(C)CCC\1=C(CCCC\1=C\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)C
OpenEye OEToolkits 1.7.6CC(C)CCC\1=C(CCC/C1=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C(C)C
OpenEye OEToolkits 1.7.6CC(C)CCC1=C(CCCC1=CC(=CC=CC(=CC(=O)O)C)C)C(C)C
CACTVS 3.385CC(C)CCC1=C(CCCC1=CC(C)=CC=CC(C)=CC(O)=O)C(C)C
FormulaC24 H36 O2
Name(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
ChEMBLCHEMBL3622724
DrugBank
ZINCZINC000263620426
PDB chain4rme 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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PDB4rme Conformationally Defined Rexinoids and Their Efficacy in the Prevention of Mammary Cancers.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I268 A271 A272 Q275 W305 F313 R316 A327 F346 H435 L436
Binding residue
(residue number reindexed from 1)		I24 A27 A28 Q31 W61 F69 R72 A83 F102 H191 L192
Annotation score1
Binding affinityMOAD: Kd=9nM
BindingDB: Kd=1210nM,EC50=22nM
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:4rme, PDBe:4rme, PDBj:4rme
PDBsum4rme
PubMed26331194
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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