Structure of PDB 4zns Chain A Binding Site BS02

Receptor Information

>4zns Chain A (length=231) Species: 9606 (Homo sapiens)

LALSLTADQMVSALLDAEPPILYSEYPFSEASMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TFLKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMKNVVPLSDLLLEMLDAHRLHA

Ligand information

• Ligand ID: OFB
• InChI: InChI=1S/C24H19FO6S/c25-16-2-1-3-19(12-16)31-32(28,29)21-13-20-22(14-4-8-17(26)9-5-14)23(24(21)30-20)15-6-10-18(27)11-7-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
• InChIKey: PJRYBICUCUOQQX-YZUZCNPQSA-N
• SMILES:
  CACTVS 3.385: Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(O)cc5
  OpenEye OEToolkits 1.9.2: c1cc(cc(c1)F)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
  CACTVS 3.385: Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(O)cc5
  ACDLabs 12.01: c1(O)ccc(cc1)C2=C(C3OC2CC3S(=O)(Oc4cccc(c4)F)=O)c5ccc(cc5)O
  OpenEye OEToolkits 1.9.2: c1cc(cc(c1)F)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
• Formula: C24 H19 F O6 S
• Name: 3-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
• ZINC: ZINC000584905682
• PDB chain: 4zns Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zns Predictive features of ligand-specific signaling through the estrogen receptor.
• Resolution: 1.86 Å
• Binding residue (original residue number in PDB): E353 M388 F404 V418 G420 M421 I424 H524 L525 M528
• Binding residue (residue number reindexed from 1): E44 M79 F95 V109 G111 M112 I115 H206 L207 M210
• Annotation score: 1

External links

• PDB: RCSB:4zns, PDBe:4zns, PDBj:4zns
• PDBsum: 4zns
• PubMed: 27107013
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)