Structure of PDB 5w9c Chain A Binding Site BS01

Receptor Information

>5w9c Chain A (length=233) Species: 9606 (Homo sapiens)

SLTADQMVSALLDAEPPILYSDPTRPFSEASMMGLLTNLADRELVHMINW
AKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLL
DRNQGKSEMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFS
TLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAH

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: 5w9c Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5w9c Endoxifen, 4-Hydroxytamoxifen and an Estrogenic Derivative Modulate Estrogen Receptor Complex Mediated Apoptosis in Breast Cancer.
• Resolution: 1.802 Å
• Binding residue (original residue number in PDB): T347 A350 D351 E353 N532 V533
• Binding residue (residue number reindexed from 1): T37 A40 D41 E43 N218 V219
• Annotation score: 1
• Binding affinity: BindingDB: IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM

External links

• PDB: RCSB:5w9c, PDBe:5w9c, PDBj:5w9c
• PDBsum: 5w9c
• PubMed: 29739819
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)