Structure of PDB 5due Chain A Binding Site BS02

Receptor Information

>5due Chain A (length=235) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFLKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: 5FY
• InChI: InChI=1S/C26H24O7S2/c1-14-11-17(28)5-9-20(14)24-22-13-23(35(31,32)33-19-7-3-16(27)4-8-19)26(34(22)30)25(24)21-10-6-18(29)12-15(21)2/h3-12,22-23,26-29H,13H2,1-2H3/t22-,23-,26+,34-/m0/s1
• InChIKey: OPCKKNFHHLJWEA-OWYAIFFKSA-N
• SMILES:
  CACTVS 3.385: Cc1cc(O)ccc1C2=C([CH]3[CH](C[CH]2[S]3=O)[S](=O)(=O)Oc4ccc(O)cc4)c5ccc(O)cc5C
  OpenEye OEToolkits 1.9.2: Cc1cc(ccc1C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4ccc(cc4)O)c5ccc(cc5C)O)O
  ACDLabs 12.01: Cc1cc(O)ccc1C3=C(c2c(cc(cc2)O)C)C4S(C3CC4S(=O)(=O)Oc5ccc(O)cc5)=O
  CACTVS 3.385: Cc1cc(O)ccc1C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccc(O)cc4)c5ccc(O)cc5C
  OpenEye OEToolkits 1.9.2: Cc1cc(ccc1C2=C([C@H]3[C@H](C[C@@H]2S3=O)S(=O)(=O)Oc4ccc(cc4)O)c5ccc(cc5C)O)O
• Formula: C26 H24 O7 S2
• Name: 4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
• ZINC: ZINC000084738870
• PDB chain: 5due Chain A Residue 900

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5due Predictive features of ligand-specific signaling through the estrogen receptor.
• Resolution: 2.09 Å
• Binding residue (original residue number in PDB): L346 T347 A350 E353 L384 F404 M421 G521 H524 L525
• Binding residue (residue number reindexed from 1): L42 T43 A46 E49 L80 F100 M117 G208 H211 L212
• Annotation score: 1
• Binding affinity: BindingDB: EC50=9.2nM

External links

• PDB: RCSB:5due, PDBe:5due, PDBj:5due
• PDBsum: 5due
• PubMed: 27107013
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)