Structure of PDB 4poh Chain A Binding Site BS02

Receptor Information
>4poh 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 ID2VR
InChIInChI=1S/C21H24O2/c1-15(7-4-8-16(2)14-20(22)23)13-19-12-6-11-18-10-5-9-17(3)21(18)19/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,22,23)/b8-4+,15-7-,16-14+,19-13+
InChIKeyBNDWDYJEHFQYFR-GYMMWQCESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(/C=C/C=C(C)\C=C1/CCCc2cccc(C)c12)=C\C(O)=O
OpenEye OEToolkits 1.7.6Cc1cccc2c1/C(=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)/CCC2
CACTVS 3.385CC(C=CC=C(C)C=C1CCCc2cccc(C)c12)=CC(O)=O
ACDLabs 12.01O=C(O)\C=C(\C=C\C=C(/C=C2/c1c(cccc1CCC2)C)C)C
OpenEye OEToolkits 1.7.6Cc1cccc2c1C(=CC(=CC=CC(=CC(=O)O)C)C)CCC2
FormulaC21 H24 O2
Name(2E,4E,6Z,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
ChEMBLCHEMBL3289660
DrugBank
ZINCZINC000103524608
PDB chain4poh Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4poh Methyl substitution of a rexinoid agonist improves potency and reveals site of lipid toxicity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I268 A271 A272 Q275 W305 F313 R316 L326 L436
Binding residue
(residue number reindexed from 1)		I24 A27 A28 Q31 W61 F69 R72 L82 L192
Annotation score1
Binding affinityMOAD: Kd=10nM
PDBbind-CN: -logKd/Ki=8.00,Kd=10nM
BindingDB: EC50=620nM,Kd=10.0nM
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:4poh, PDBe:4poh, PDBj:4poh
PDBsum4poh
PubMed24801499
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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