Structure of PDB 8vzp Chain D Binding Site BS01

Receptor Information

>8vzp Chain D (length=217) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSESMMGLLTNLADRELVHMINWAKRV
PGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQ
GGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSLEEKDH
IHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEH
LYNVVPSYDLLLEMLDA

Ligand information

• Ligand ID: A1AHW
• InChI: InChI=1S/C27H27NO7S/c1-34-22-12-6-19(7-13-22)28(14-15-29)36(32,33)24-16-23-25(17-2-8-20(30)9-3-17)26(27(24)35-23)18-4-10-21(31)11-5-18/h2-13,23-24,27,29-31H,14-16H2,1H3/t23-,24+,27+/m0/s1
• InChIKey: AMFVUJIAKGOGTL-CLCZQPDDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: COc1ccc(cc1)N(CCO)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
  CACTVS 3.385: COc1ccc(cc1)N(CCO)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
  ACDLabs 12.01: O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CCO)c1ccc(OC)cc1
  OpenEye OEToolkits 2.0.7: COc1ccc(cc1)N(CCO)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
  CACTVS 3.385: COc1ccc(cc1)N(CCO)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
• Formula: C27 H27 N O7 S
• Name: (1S,2R,4S)-N-(2-hydroxyethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
• PDB chain: 8vzp Chain D Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8vzp Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
• Resolution: 1.72 Å
• Binding residue (original residue number in PDB): T347 A350 E353 W383 L387 M388 M421 G521 L525 V533
• Binding residue (residue number reindexed from 1): T33 A36 E39 W69 L73 M74 M103 G197 L201 V204
• Annotation score: 1

External links

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