Structure of PDB 4m8e Chain A Binding Site BS02

Receptor Information
>4m8e 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 ID29V
InChIInChI=1S/C21H26O2/c1-15(7-6-8-16(2)14-21(22)23)13-18-12-11-17(3)19-9-4-5-10-20(18)19/h4-5,7-10,13,17H,6,11-12,14H2,1-3H3,(H,22,23)/b15-7-,16-8+,18-13+/t17-/m0/s1
InChIKeyAAFLIKIWMRJTLU-JOVHMOHQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CCC(=CC(=CCC=C(C)CC(=O)O)C)c2c1cccc2
OpenEye OEToolkits 1.7.6C[C@H]1CC/C(=C\C(=C/C/C=C(\C)/CC(=O)O)\C)/c2c1cccc2
ACDLabs 12.01O=C(O)CC(=C\C/C=C(\C=C2\c1c(cccc1)C(CC2)C)C)\C
CACTVS 3.385C[C@H]1CC\C(=C/C(C)=C\C\C=C(/C)CC(O)=O)c2ccccc12
CACTVS 3.385C[CH]1CCC(=CC(C)=CCC=C(C)CC(O)=O)c2ccccc12
FormulaC21 H26 O2
Name(3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-3,6-dienoic acid
ChEMBL
DrugBank
ZINCZINC000095920590
PDB chain4m8e 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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PDB4m8e Methyl-substituted conformationally constrained rexinoid agonists for the retinoid X receptors demonstrate improved efficacy for cancer therapy and prevention.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I268 A271 A272 Q275 W305 F313 R316 V342 C432
Binding residue
(residue number reindexed from 1)		I24 A27 A28 Q31 W61 F69 R72 V98 C188
Annotation score1
Binding affinityMOAD: Kd=13nM
PDBbind-CN: -logKd/Ki=7.89,Kd=13nM
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:4m8e, PDBe:4m8e, PDBj:4m8e
PDBsum4m8e
PubMed24359708
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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