Structure of PDB 5dug Chain B Binding Site BS02

Receptor Information

>5dug Chain B (length=234) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: 5FV
• InChI: InChI=1S/C26H24O6S2/c1-15-12-17(27)8-10-20(15)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)21-11-9-18(28)13-16(21)2/h3-13,22-23,26-28H,14H2,1-2H3/t22-,23-,26+,33-/m0/s1
• InChIKey: WTJIWNQLQUCGTK-SWLZIIEXSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: Cc1cc(ccc1C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(cc5C)O)O
  CACTVS 3.385: Cc1cc(O)ccc1C2=C([CH]3[CH](C[CH]2[S]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)cc5C
  CACTVS 3.385: Cc1cc(O)ccc1C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)cc5C
  ACDLabs 12.01: Cc1cc(O)ccc1C3=C(c2ccc(O)cc2C)C4S(=O)C3CC4S(=O)(=O)Oc5ccccc5
  OpenEye OEToolkits 1.9.2: Cc1cc(ccc1C2=C([C@H]3[C@H](C[C@@H]2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(cc5C)O)O
• Formula: C26 H24 O6 S2
• Name: phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
• ZINC: ZINC000084653423
• PDB chain: 5dug Chain B Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5dug Predictive features of ligand-specific signaling through the estrogen receptor.
• Resolution: 2.252 Å
• Binding residue (original residue number in PDB): M343 L346 T347 A350 E353 L384 F404 M421 I424 F425 G521 L525 M528
• Binding residue (residue number reindexed from 1): M39 L42 T43 A46 E49 L80 F100 M117 I120 F121 G207 L211 M214
• Annotation score: 1
• Binding affinity: BindingDB: EC50=0.14nM

External links

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