Structure of PDB 8dus Chain F Binding Site BS01

Receptor Information

>8dus Chain F (length=220) Species: 9606 (Homo sapiens)

LALSLTADQMVSALLDAEPPILYSESMMGLLTNLADRELVHMINWAKRVP
GFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQG
MVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTLKSLEEKDHI
HRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHL
YSMKVVPSYDLLLEMLDAHR

Ligand information

• Ligand ID: TWF
• InChI: InChI=1S/C28H30N2O3/c1-2-29-16-17-33-24-11-8-20(9-12-24)26-25-13-10-23(31)18-22(25)19-28(14-15-28)30(26)27(32)21-6-4-3-5-7-21/h3-13,18,26,29,31H,2,14-17,19H2,1H3/t26-/m1/s1
• InChIKey: MSGSRDMXJDRAEG-AREMUKBSSA-N
• SMILES:
  ACDLabs 12.01: CCNCCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
  OpenEye OEToolkits 2.0.7: CCNCCOc1ccc(cc1)C2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O
  OpenEye OEToolkits 2.0.7: CCNCCOc1ccc(cc1)[C@@H]2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O
  CACTVS 3.385: CCNCCOc1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
  CACTVS 3.385: CCNCCOc1ccc(cc1)[CH]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
• Formula: C28 H30 N2 O3
• Name: [(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
• PDB chain: 8dus Chain F Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8dus Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): L346 T347 A350 D351 E353 W383 M388 L391 F404 I424 L525 V533
• Binding residue (residue number reindexed from 1): L31 T32 A35 D36 E38 W68 M73 L76 F89 I104 L200 V205
• Annotation score: 1

External links

• PDB: RCSB:8dus, PDBe:8dus, PDBj:8dus
• PDBsum: 8dus
• PubMed: 36517522
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)