Structure of PDB 6sjm Chain A Binding Site BS02

Receptor Information
>6sjm Chain A (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPL
DDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGA
IFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALRE
KVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGD
TPIDTFLMEMLE
Ligand information
Ligand IDLFZ
InChIInChI=1S/C16H10F6O2/c17-15(18,19)12-6-11(7-13(8-12)16(20,21)22)10-3-1-9(2-4-10)5-14(23)24/h1-4,6-8H,5H2,(H,23,24)
InChIKeyQXUJSELRLOECDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)Cc1ccc(cc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
FormulaC16 H10 F6 O2
Name2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid
ChEMBLCHEMBL4451817
DrugBank
ZINC
PDB chain6sjm 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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PDB6sjm A Novel Biphenyl-based Chemotype of Retinoid X Receptor Ligands Enables Subtype and Heterodimer Preferences.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		I268 Q275 F313 R316 L326 F346 C432 L436
Binding residue
(residue number reindexed from 1)		I24 Q31 F69 R72 L82 F102 C188 L192
Annotation score1
Binding affinityBindingDB: EC50=80nM
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:6sjm, PDBe:6sjm, PDBj:6sjm
PDBsum6sjm
PubMed31531208
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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