Structure of PDB 7b9o Chain A Binding Site BS02

Receptor Information

>7b9o Chain A (length=209) Species: 9606 (Homo sapiens)

DMPVERILEAELAVEDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQ
VILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFD
RVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVY
ASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPI
DTFLMEMLE

Ligand information

• Ligand ID: T72
• InChI: InChI=1S/C20H13F6NO3/c21-19(22,23)13-8-12(9-14(10-13)20(24,25)26)18-17(11-4-2-1-3-5-11)27-15(30-18)6-7-16(28)29/h1-5,8-10H,6-7H2,(H,28,29)
• InChIKey: KMMWBOHSOIDNLP-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
  CACTVS 3.385: OC(=O)CCc1oc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)c3ccccc3
• Formula: C20 H13 F6 N O3
• Name: 3-(5-(3,5-bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid;
  3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
• ChEMBL: CHEMBL4855847
• PDB chain: 7b9o Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7b9o Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): I268 Q275 W305 I310 F313 R316 L326 A327 F346 C432 H435 L436
• Binding residue (residue number reindexed from 1): I21 Q28 W58 I63 F66 R69 L79 A80 F99 C185 H188 L189
• Annotation score: 1

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

External links

• PDB: RCSB:7b9o, PDBe:7b9o, PDBj:7b9o
• PDBsum: 7b9o
• PubMed: 33793232
• UniProt: P19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)