Structure of PDB 4znt Chain A Binding Site BS02

Receptor Information

>4znt Chain A (length=229) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYPFSEASMMGLLTNLADRELVHMI
NWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNL
LLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMKCNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: OBB
• InChI: InChI=1S/C24H19BrO6S/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: YUEGTSPCXKRDJQ-YZUZCNPQSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1cc(cc(c1)Br)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(Br)c4)c5ccc(O)cc5
  ACDLabs 12.01: c1(O)ccc(cc1)C3=C(c2ccc(O)cc2)C4OC3CC4S(=O)(Oc5cccc(c5)Br)=O
  OpenEye OEToolkits 1.9.2: c1cc(cc(c1)Br)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
  CACTVS 3.385: Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(Br)c4)c5ccc(O)cc5
• Formula: C24 H19 Br O6 S
• Name: 3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
• ZINC: ZINC000584905646
• PDB chain: 4znt Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4znt Predictive features of ligand-specific signaling through the estrogen receptor.
• Resolution: 1.903 Å
• Binding residue (original residue number in PDB): M343 T347 E353 L387 M388 L391 F404 V418 E419 G420 M421 I424 G521 H524 L525 M528
• Binding residue (residue number reindexed from 1): M35 T39 E45 L79 M80 L83 F96 V110 E111 G112 M113 I116 G203 H206 L207 M210
• Annotation score: 1

External links

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