Structure of PDB 4zn9 Chain A Binding Site BS02

Receptor Information

>4zn9 Chain A (length=237) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHM
SNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLHAPTS

Ligand information

• Ligand ID: OBH
• InChI: InChI=1S/C24H22O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h2-13,19-21,24-26H,1,14H2/t20-,21+,24+/m0/s1
• InChIKey: BDNHEHZCMDJALX-YZUZCNPQSA-N
• SMILES:
  CACTVS 3.385: Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)OC4C=CCC=C4)c5ccc(O)cc5
  OpenEye OEToolkits 1.9.2: c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)OC4C=CCC=C4)c5ccc(cc5)O)O
  OpenEye OEToolkits 1.9.2: c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)OC4C=CCC=C4)c5ccc(cc5)O)O
  ACDLabs 12.01: c1cc(O)ccc1C3=C(c2ccc(O)cc2)C4OC3CC4S(=O)(=O)OC5C=CCC=C5
  CACTVS 3.385: Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)OC4C=CCC=C4)c5ccc(O)cc5
• Formula: C24 H22 O6 S
• Name: cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
• ZINC: ZINC000263620265
• PDB chain: 4zn9 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zn9 Development of selective estrogen receptor modulator (SERM)-like activity through an indirect mechanism of estrogen receptor antagonism: defining the binding mode of 7-oxabicyclo[2.2.1]hept-5-ene scaffold core ligands.
• Resolution: 2.215 Å
• Binding residue (original residue number in PDB): E353 L387 L391 F404 G420 I424 H524 L525
• Binding residue (residue number reindexed from 1): E49 L83 L87 F100 G116 I120 H207 L208
• Annotation score: 1

External links

• PDB: RCSB:4zn9, PDBe:4zn9, PDBj:4zn9
• PDBsum: 4zn9
• PubMed: 22517684
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)