Structure of PDB 3erd Chain A Binding Site BS02

Receptor Information

>3erd Chain A (length=245) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRL
AQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRL

Ligand information

• Ligand ID: DES
• InChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
• InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N
• SMILES:
  ACDLabs 10.04: Oc2ccc(/C(=C(/c1ccc(O)cc1)CC)CC)cc2
  CACTVS 3.341: CCC(c1ccc(O)cc1)=C(CC)c2ccc(O)cc2
  OpenEye OEToolkits 1.5.0: CCC(=C(CC)c1ccc(cc1)O)c2ccc(cc2)O
  OpenEye OEToolkits 1.5.0: CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O
  CACTVS 3.341: CC\C(c1ccc(O)cc1)=C(CC)/c2ccc(O)cc2
• Formula: C18 H20 O2
• Name: DIETHYLSTILBESTROL
• ChEMBL: CHEMBL411
• DrugBank: DB00255
• ZINC: ZINC000000001290
• PDB chain: 3erd Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3erd The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen.
• Resolution: 2.03 Å
• Binding residue (original residue number in PDB): M343 E353 L387 M421 H524 L525
• Binding residue (residue number reindexed from 1): M39 E49 L83 M117 H220 L221
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=9.90,Ki=0.126nM
  BindingDB: Ki=0.128000nM,IC50=0.330000nM,EC50=0.110000nM

External links

• PDB: RCSB:3erd, PDBe:3erd, PDBj:3erd
• PDBsum: 3erd
• PubMed: 9875847
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)