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 | 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide | Ligand Info | |||
| Canonical SMILES | CCC(=C(C1=CC=C(C=C1)OCCNCCCC(=O)N(C)C)C2=CC3=C(C=C2)NN=C3)C4=CC=CC=C4 | ||||
| InChI | 1S/C31H36N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-7,9-10,12-17,21-22,32H,4,8,11,18-20H2,1-3H3,(H,33,34)/b31-28+ | ||||
| InChIKey | MWRRXSSGLMVYRJ-CCFHIKDMSA-N | ||||
| PubChem Compound ID | 134519316 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6CHZ Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224. | ||||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | Yes | [1] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLESAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KSVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFLSST 465 LKSLEEKDHI475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR 515 HMSNKGMEHL525 YSMKCKNVVP535 LSDLLLEMLD545 AHRLHA
|
|||||
|
|
MET343
3.779
LEU346
3.356
THR347
3.580
LEU349
3.999
ALA350
3.357
ASP351
3.686
GLU353
2.633
TRP383
3.792
LEU384
4.074
LEU387
3.501
MET388
4.172
LEU391
3.862
|
|||||
| PDB ID: 6CHW Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942. | ||||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | Yes | [1] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLESAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KSVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFLSST 465 LKSLEEKDHI475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR 515 HMSNKGMEHL525 YSMKCKNVVP535 LSDLLLEMLD545 AHRLHA
|
|||||
|
|
MET343
3.734
LEU346
3.307
THR347
3.492
LEU349
3.997
ALA350
3.415
ASP351
4.600
GLU353
2.735
TRP383
3.773
LEU384
4.143
LEU387
3.373
MET388
4.102
LEU391
3.835
ARG394
3.150
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ERAlpha(WT) and ERAlpha(MUT) Breast Cancer. Cancer Discov. 2018 Sep;8(9):1176-1193. | ||||
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