Structure of PDB 6suo Chain A Binding Site BS01

Receptor Information

>6suo Chain A (length=228) Species: 9606 (Homo sapiens)

GSHMALSLTADQMVSALLDAEPPILYSEYEASMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMPSYDLLLEMLDAHRLHAP

Ligand information

• Ligand ID: LVH
• InChI: InChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1
• InChIKey: QGICMPFWBJJTDL-OEFSXXAWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@@H]1Cc2c3ccccc3[nH]c2[C@@](N1CC(C)(C)F)(C)c4c(cc(cc4F)/C=C/C(=O)O)F
  CACTVS 3.385: C[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(N1CC(C)(C)F)c4c(F)cc(/C=C/C(O)=O)cc4F
  OpenEye OEToolkits 2.0.7: CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)(C)c4c(cc(cc4F)C=CC(=O)O)F
  CACTVS 3.385: C[CH]1Cc2c([nH]c3ccccc23)[C](C)(N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F
• Formula: C26 H27 F3 N2 O2
• Name: (~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• ChEMBL: CHEMBL4447306
• PDB chain: 6suo Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6suo Building Bridges in a Series of Estrogen Receptor Degraders: An Application of Metathesis in Medicinal Chemistry.
• Resolution: 1.74 Å
• Binding residue (original residue number in PDB): L346 T347 L349 E353 L384 R394 F404 G521 L525
• Binding residue (residue number reindexed from 1): L37 T38 L40 E44 L75 R85 F95 G203 L207
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.00000001M
  PDBbind-CN: -logKd/Ki=9.40,IC50=0.40nM
  BindingDB: IC50=1.3nM

External links

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