Structure of PDB 6b0f Chain A Binding Site BS01

Receptor Information

>6b0f Chain A (length=204) Species: 9606 (Homo sapiens)

SLTADQMVSALLDAEPPILYSSEASMMGLLTNLADRELVHMINWAKRVPG
FVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDVEGMV
EIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGHIHRVLDKITDTLIH
LMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYKSKNVVPLYDLL
LEML

Ligand information

• Ligand ID: C6V
• InChI: InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+
• InChIKey: SJXNPGGVGZXKKI-NYYWCZLTSA-N
• SMILES:
  ACDLabs 12.01: [C@H](c4ccc(Oc3c1c(cc(cc1)O)sc3c2c(C(C)(F)F)cc(cc2)F)cc4)=[C@H]C(=O)O
  OpenEye OEToolkits 2.0.6: CC(c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)C=CC(=O)O)F)(F)F
  OpenEye OEToolkits 2.0.6: CC(c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)/C=C/C(=O)O)F)(F)F
  CACTVS 3.385: CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(C=CC(O)=O)cc4
  CACTVS 3.385: CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(/C=C/C(O)=O)cc4
• Formula: C25 H17 F3 O4 S
• Name: LSZ102;
  (2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid
• ChEMBL: CHEMBL4076124
• DrugBank: DB15362
• PDB chain: 6b0f Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6b0f Discovery of LSZ102, a Potent, Orally Bioavailable Selective Estrogen Receptor Degrader (SERD) for the Treatment of Estrogen Receptor Positive Breast Cancer.
• Resolution: 2.86 Å
• Binding residue (original residue number in PDB): M343 L346 T347 E353 L387 F404 M421 I424 F425 H524 L525 Y526 K531 N532 V533
• Binding residue (residue number reindexed from 1): M27 L30 T31 E37 L71 F88 M99 I102 F103 H186 L187 Y188 K191 N192 V193
• Annotation score: 1
• Binding affinity: BindingDB: IC50=6.0nM

External links

• PDB: RCSB:6b0f, PDBe:6b0f, PDBj:6b0f
• PDBsum: 6b0f
• PubMed: 29562737
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)