Structure of PDB 4znu Chain B Binding Site BS02

Receptor Information

>4znu Chain B (length=226) Species: 9606 (Homo sapiens)

LALSLTADQMVSALLDAEPPILYSEYPFSEASMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKG
MEHLYSMVVPLSDLLLEMLDAHRLHA

Ligand information

• Ligand ID: 4Q9
• InChI: InChI=1S/C25H22O6S/c1-15-4-2-3-5-20(15)31-32(28,29)22-14-21-23(16-6-10-18(26)11-7-16)24(25(22)30-21)17-8-12-19(27)13-9-17/h2-13,21-22,25-27H,14H2,1H3/t21-,22+,25+/m0/s1
• InChIKey: SEZQLUKRSCXGSM-SGIRGMQISA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: Cc1ccccc1OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
  CACTVS 3.385: Cc1ccccc1O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
  OpenEye OEToolkits 1.9.2: Cc1ccccc1OS(=O)(=O)[C@@H]2CC3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
  ACDLabs 12.01: O=S(C3C4C(c1ccc(O)cc1)=C(c2ccc(O)cc2)C(C3)O4)(Oc5ccccc5C)=O
  CACTVS 3.385: Cc1ccccc1O[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
• Formula: C25 H22 O6 S
• Name: 2-methylphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
• PDB chain: 4znu Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4znu Predictive features of ligand-specific signaling through the estrogen receptor.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): M343 L346 T347 A350 E353 L387 L391 F404 V418 E419 M421 I424 G521 H524 L525
• Binding residue (residue number reindexed from 1): M34 L37 T38 A41 E44 L78 L82 F95 V109 E110 M112 I115 G200 H203 L204
• Annotation score: 1

External links

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