Structure of PDB 4rfw Chain A Binding Site BS02

Receptor Information
>4rfw 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 ID3RB
InChIInChI=1S/C21H24O2/c1-16(8-7-9-17(2)15-21(22)23)14-19-12-4-3-10-18-11-5-6-13-20(18)19/h5-9,11,13-15H,3-4,10,12H2,1-2H3,(H,22,23)/b9-7+,16-8-,17-15+,19-14+
InChIKeyGVIXTTYIECEGAU-IVVJPBLYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)\C=C(\C=C\C=C(/C=C2/c1c(cccc1)CCCC2)C)C
CACTVS 3.385CC(C=CC=C(C)C=C1CCCCc2ccccc12)=CC(O)=O
CACTVS 3.385CC(/C=C/C=C(C)\C=C\1CCCCc2ccccc\12)=C\C(O)=O
OpenEye OEToolkits 1.7.6C/C(=C\C(=O)O)/C=C/C=C(/C)\C=C\1/CCCCc2c1cccc2
OpenEye OEToolkits 1.7.6CC(=CC(=O)O)C=CC=C(C)C=C1CCCCc2c1cccc2
FormulaC21 H24 O2
Name(2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid
ChEMBLCHEMBL3622719
DrugBank
ZINCZINC000141931770
PDB chain4rfw 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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PDB4rfw Conformationally Defined Rexinoids and Their Efficacy in the Prevention of Mammary Cancers.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I268 A272 F313 R316 L326 A327 C432 L436
Binding residue
(residue number reindexed from 1)		I24 A28 F69 R72 L82 A83 C188 L192
Annotation score1
Binding affinityMOAD: Kd=9nM
BindingDB: EC50=30nM,Kd=9.0nM
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:4rfw, PDBe:4rfw, PDBj:4rfw
PDBsum4rfw
PubMed26331194
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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