Structure of PDB 8vyt Chain A Binding Site BS01

Receptor Information

>8vyt Chain A (length=237) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQL
LLILSHIRHMSNKGMEHLYSMKNVVPSYDLLLEMLDA

Ligand information

• Ligand ID: A1AHV
• InChI: InChI=1S/C26H23NO5S/c28-19-9-5-17(6-10-19)24-22-15-23(26(32-22)25(24)18-7-11-20(29)12-8-18)33(30,31)27-14-13-16-3-1-2-4-21(16)27/h1-12,22-23,26,28-29H,13-15H2/t22-,23+,26+/m1/s1
• InChIKey: KYRSWTOGJWAWBX-UMFSSWHCSA-N
• SMILES:
  CACTVS 3.385: Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N4CCc5ccccc45)c6ccc(O)cc6
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)CCN2S(=O)(=O)[C@H]3C[C@@H]4C(=C([C@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
  CACTVS 3.385: Oc1ccc(cc1)C2=C([C@H]3O[C@@H]2C[C@@H]3[S](=O)(=O)N4CCc5ccccc45)c6ccc(O)cc6
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)CCN2S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O
  ACDLabs 12.01: O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCc2ccccc21
• Formula: C26 H23 N O5 S
• Name: 4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
• PDB chain: 8vyt Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8vyt Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
• Resolution: 1.61 Å
• Binding residue (original residue number in PDB): M343 T347 E353 L387 F404 V418 E419 M421 I424 H524 L525 V533
• Binding residue (residue number reindexed from 1): M39 T43 E49 L83 F100 V114 E115 M117 I120 H217 L218 V224
• Annotation score: 1

External links

• PDB: RCSB:8vyt, PDBe:8vyt, PDBj:8vyt
• PDBsum: 8vyt
• PubMed: 38830107
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)