Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T89534 | Target Info | |||
| Target Name | Estrogen receptor (ESR) | ||||
| Synonyms | Nuclear receptor subfamily 3 group A member 1; NR3A1; Estradiol receptor; ESR; ER-alpha; ER | ||||
| Target Type | Successful Target | ||||
| Gene Name | ESR1 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Ligand Info | |||
| Canonical SMILES | C1C=CC(C=C1)OS(=O)(=O)C2CC3C(=C(C2O3)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O | ||||
| InChI | 1S/C24H22O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h2-13,19-21,24-26H,1,14H2/t20-,21+,24+/m0/s1 | ||||
| InChIKey | BDNHEHZCMDJALX-YZUZCNPQSA-N | ||||
| PubChem Compound ID | 137349826 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4ZN9 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Oxabicyclic Heptene Sulfonate (OBHS) | ||||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | Yes | [1] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 RLHAPTS
|
|||||
|
|
MET343
3.952
LEU346
3.514
THR347
3.684
LEU349
4.479
ALA350
3.750
GLU353
2.649
TRP383
4.254
LEU384
4.131
LEU387
3.163
MET388
3.400
LEU391
3.835
ARG394
3.264
PHE404
3.516
VAL418
3.927
|
|||||
| PDB ID: 5U2D Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Oxabicyclic Heptene Sulfonate (OBHS) | ||||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | Yes | [2] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKCKNVVPLS537 DLLLEMLDAH547 RLHAPT
|
|||||
|
|
MET343
3.995
LEU346
3.610
THR347
3.484
LEU349
4.412
ALA350
3.465
GLU353
2.576
TRP383
4.081
LEU384
4.026
LEU387
3.331
MET388
3.335
LEU391
3.721
ARG394
3.005
PHE404
3.545
VAL418
3.720
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Development of selective estrogen receptor modulator (SERM)-like activity through an indirect mechanism of estrogen receptor antagonism: defining the binding mode of 7-oxabicyclo[2.2.1]hept-5-ene scaffold core ligands. ChemMedChem. 2012 Jun;7(6):1094-100. | ||||
| REF 2 | Structural and Molecular Mechanisms of Cytokine-Mediated Endocrine Resistance in Human Breast Cancer Cells. Mol Cell. 2017 Mar 16;65(6):1122-1135.e5. | ||||
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