Structure of PDB 3ert Chain A Binding Site BS01

Receptor Information

>3ert Chain A (length=246) Species: 9606 (Homo sapiens)

LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLA
QLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHA

Ligand information

• Ligand ID: OHT
• InChI: InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
• InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-N
• SMILES:
  CACTVS 3.341: CC\C(c1ccccc1)=C(/c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3
  OpenEye OEToolkits 1.5.0: CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCCN(C)C)c3ccccc3
  OpenEye OEToolkits 1.5.0: CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
  ACDLabs 10.04: O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccccc3)CC)CCN(C)C
  CACTVS 3.341: CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3
• Formula: C26 H29 N O2
• Name: 4-HYDROXYTAMOXIFEN
• ChEMBL: CHEMBL489
• DrugBank: DB04468
• ZINC: ZINC000000902197
• PDB chain: 3ert Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ert The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): M343 L346 A350 E353 W383 M421 G521 L525 H550 A551
• Binding residue (residue number reindexed from 1): M38 L41 A45 E48 W78 M116 G216 L220 H245 A246
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=9.60,Ki=0.249nM
  BindingDB: IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM

External links

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