Structure of PDB 6sq0 Chain B Binding Site BS01

Receptor Information

>6sq0 Chain B (length=210) Species: 9606 (Homo sapiens)

LTADQMVSALLDAEPPILYSEYEASMMGLLTNLADRELVHMINWAKRVPG
FVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGK
SVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGDHIHRVLDK
ITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKPS
YDLLLEMLDA

Ligand information

• Ligand ID: LRQ
• InChI: InChI=1S/C27H27F3N2O2/c1-26(2,30)15-32-17-6-5-11-27(32,25-19(14-17)18-7-3-4-8-22(18)31-25)24-20(28)12-16(13-21(24)29)9-10-23(33)34/h3-4,7-10,12-13,17,31H,5-6,11,14-15H2,1-2H3,(H,33,34)/b10-9+/t17-,27-/m1/s1
• InChIKey: XPULPVUOUDRKNB-SAEWTEAUSA-N
• SMILES:
  CACTVS 3.385: CC(C)(F)CN1[CH]2CCC[C]1(c3[nH]c4ccccc4c3C2)c5c(F)cc(C=CC(O)=O)cc5F
  CACTVS 3.385: CC(C)(F)CN1[C@@H]2CCC[C@]1(c3[nH]c4ccccc4c3C2)c5c(F)cc(/C=C/C(O)=O)cc5F
  OpenEye OEToolkits 2.0.7: CC(C)(CN1C2CCCC1(c3c(c4ccccc4[nH]3)C2)c5c(cc(cc5F)C=CC(=O)O)F)F
  OpenEye OEToolkits 2.0.7: CC(C)(CN1[C@@H]2CCC[C@]1(c3c(c4ccccc4[nH]3)C2)c5c(cc(cc5F)/C=C/C(=O)O)F)F
• Formula: C27 H27 F3 N2 O2
• Name: Bridged tetracyclic indole
• ChEMBL: CHEMBL4452972
• PDB chain: 6sq0 Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6sq0 Building Bridges in a Series of Estrogen Receptor Degraders: An Application of Metathesis in Medicinal Chemistry.
• Resolution: 1.77 Å
• Binding residue (original residue number in PDB): L346 T347 A350 E353 L384 R394 F404 M421 G521 L525
• Binding residue (residue number reindexed from 1): L30 T31 A34 E37 L68 R78 F88 M105 G190 L194
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.00000001M
  BindingDB: IC50=16nM

External links

• PDB: RCSB:6sq0, PDBe:6sq0, PDBj:6sq0
• PDBsum: 6sq0
• PubMed: 31620239
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)