Structure of PDB 5duh Chain B Binding Site BS02

Receptor Information

>5duh Chain B (length=233) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYDPTFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRH
MSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL

Ligand information

• Ligand ID: 5FT
• InChI: InChI=1S/C26H24O6S2/c1-15-12-17(8-10-20(15)27)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)18-9-11-21(28)16(2)13-18/h3-13,22-23,26-28H,14H2,1-2H3/t22-,23-,26+,33-/m0/s1
• InChIKey: INLLIOJSOIHTGX-SWLZIIEXSA-N
• SMILES:
  CACTVS 3.385: Cc1cc(ccc1O)C2=C([CH]3[CH](C[CH]2[S]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)c(C)c5
  OpenEye OEToolkits 1.9.2: Cc1cc(ccc1O)C2=C([C@H]3[C@H](C[C@@H]2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(c(c5)C)O
  ACDLabs 12.01: Cc1cc(ccc1O)C3=C(c2ccc(c(c2)C)O)C4S(C3CC4S(=O)(=O)Oc5ccccc5)=O
  CACTVS 3.385: Cc1cc(ccc1O)C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)c(C)c5
  OpenEye OEToolkits 1.9.2: Cc1cc(ccc1O)C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(c(c5)C)O
• Formula: C26 H24 O6 S2
• Name: phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
• ZINC: ZINC000084758526
• PDB chain: 5duh Chain B Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5duh Predictive features of ligand-specific signaling through the estrogen receptor.
• Resolution: 2.24 Å
• Binding residue (original residue number in PDB): L346 T347 A350 E353 L384 L387 F404 M421 I424 L428 G521 H524 L525
• Binding residue (residue number reindexed from 1): L40 T41 A44 E47 L78 L81 F98 M115 I118 L122 G205 H208 L209
• Annotation score: 1
• Binding affinity: BindingDB: EC50=12nM

External links

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