Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T02506 | Target Info | |||
| Target Name | HUMAN estrogen receptor (ESR1) | ||||
| Synonyms | Nuclear receptor subfamily 3 group A member 1; NR3A1; Estradiol receptor; ESR; ER-alpha; ER | ||||
| Gene Name | ESR1 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Diethylstilbestrol | Ligand Info | |||
| Canonical SMILES | CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O | ||||
| 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 | ||||
| PubChem Compound ID | 448537 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3ERD HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH DIETHYLSTILBESTROL AND A GLUCOCORTICOID RECEPTOR INTERACTING PROTEIN 1 NR BOX II PEPTIDE | ||||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [1] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFLSS 464 TLKSLEEKDH474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI 514 RHMSNKGMEH524 LYSMKCKNVV534 PLYDLLLEML544 DAHRLH
|
|||||
|
|
MET343
3.386
LEU346
3.770
THR347
4.259
LEU349
4.306
ALA350
3.552
GLU353
2.603
TRP383
4.356
LEU384
3.570
LEU387
3.588
MET388
4.256
LEU391
3.944
|
|||||
| PDB ID: 4ZN7 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Diethylstilbestrol | ||||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [2] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
|
MET343
3.596
LEU346
3.934
THR347
4.475
LEU349
4.471
ALA350
3.607
GLU353
2.603
TRP383
4.536
LEU384
3.754
LEU387
3.563
MET388
4.236
LEU391
3.835
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen. Cell. 1998 Dec 23;95(7):927-37. | ||||
| REF 2 | Predictive features of ligand-specific signaling through the estrogen receptor. Mol Syst Biol. 2016 Apr 22;12(4):864. | ||||
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