Target Binding Site Detail
Target General Information | Top | ||||
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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 | ||||
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Ligand Name | Bazedoxifene | Ligand Info | |||
Canonical SMILES | CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O | ||||
InChI | 1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 | ||||
InChIKey | UCJGJABZCDBEDK-UHFFFAOYSA-N | ||||
PubChem Compound ID | 154257 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 6PSJ Bazedoxifene in Complex with Y537S Estrogen Receptor Alpha Ligand Binding Domain | ||||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSESMMGLL346 TNLADRELVH356 MINWAKRVPG366 FVDLTLHDQV 376 HLLESAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK416 SVEGMVEIFD 426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL466 KSLEEKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKNVVPLSD538 LLLEMLDAHR548 LH
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MET343
4.028
LEU346
3.626
THR347
3.773
LEU349
3.774
ALA350
3.815
ASP351
2.637
GLU353
2.295
LEU354
3.803
TRP383
3.693
LEU384
4.113
LEU387
3.815
MET388
3.756
|
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PDB ID: 4XI3 Estrogen Receptor Alpha Ligand Binding Domain in Complex with Bazedoxifene | ||||||
Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | Yes | [2] |
PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPSM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTS 372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR412 NQGKCVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTST465 LKSLEEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVVP535 SYDLLLEMLD545
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|||||
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MET343
4.047
LEU346
3.613
THR347
3.627
LEU349
4.447
ALA350
3.844
ASP351
2.713
GLU353
3.074
LEU354
3.783
TRP383
3.811
LEU384
4.431
LEU387
3.820
MET388
3.826
LEU391
3.484
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References | Top | ||||
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REF 1 | Stereospecific lasofoxifene derivatives reveal the interplay between estrogen receptor alpha stability and antagonistic activity in ESR1 mutant breast cancer cells. Elife. 2022 May 16;11:e72512. | ||||
REF 2 | Biochemical and Structural Basis for Constitutive Activity and Reduced SERM Potency in Acquired SERM/AI Resistant Metastatic Breast Cancers via ESR1 Somatic Mutation |
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