Structure of PDB 5krj Chain A Binding Site BS02

Receptor Information

>5krj Chain A (length=231) Species: 9606 (Homo sapiens)

NSLALSLTADQMVSALLDAEPPILYSEYDPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHM
SNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: 6WP
• InChI: InChI=1S/C28H22O6S/c29-20-12-8-18(9-13-20)26-24-16-25(28(33-24)27(26)19-10-14-21(30)15-11-19)35(31,32)34-23-7-3-5-17-4-1-2-6-22(17)23/h1-15,24-25,28-30H,16H2/t24-,25+,28+/m0/s1
• InChIKey: OSZKYDDIASBEKJ-BXTSTYNKSA-N
• SMILES:
  CACTVS 3.385: Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc5ccccc45)c6ccc(O)cc6
  OpenEye OEToolkits 2.0.5: c1ccc2c(c1)cccc2OS(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O
  CACTVS 3.385: Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc5ccccc45)c6ccc(O)cc6
  OpenEye OEToolkits 2.0.5: c1ccc2c(c1)cccc2OS(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
• Formula: C28 H22 O6 S
• Name: naphthalen-1-yl (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
• ZINC: ZINC000221661182
• PDB chain: 5krj Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5krj Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): M343 T347 A350 E353 L387 L391 F404 G420 M421 I424 G521 H524 L525
• Binding residue (residue number reindexed from 1): M37 T41 A44 E47 L81 L85 F98 G114 M115 I118 G204 H207 L208
• Annotation score: 1

External links

• PDB: RCSB:5krj, PDBe:5krj, PDBj:5krj
• PDBsum: 5krj
• PubMed: 28042045
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)