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 | Estradiol | Ligand Info | |||
| Canonical SMILES | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O | ||||
| InChI | 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 | ||||
| InChIKey | VOXZDWNPVJITMN-ZBRFXRBCSA-N | ||||
| PubChem Compound ID | 5757 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2OCF Human estrogen receptor alpha ligand-binding domain in complex with estradiol and the E2#23 FN3 monobody | ||||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | Yes | [1] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTKDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 R
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| PDB ID: 4PXM The Estrogen Receptor Alpha Ligand Binding Domain D538G Mutant in Complex with Estradiol and a glucocorticoid receptor-interacting protein 1 NR box II peptide | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 CKNVVPLYGL539 LLEMLDAHRL549
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| PDB ID: 6PIT Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with SRC2 Stapled Peptide 41A and Estradiol | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [3] |
| PDB Sequence |
> Chain A
ALSLTADQMV 316 SALLDAEPPI326 LYSASMMGLL346 TNLADRELVH356 MINWAKRVPG366 FVDLTLHDQV 376 HLLEAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC417 VMVEIFDMLL 429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TTLKSLEEKD473 HIHRVLDKIT 483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME523 HLYSMKVPLS 537 DLLLEMLDAH547 > Chain B LSLTADQMVS 317 ALLDAEPPIL327 YSESMMGLLT347 NLADRELVHM357 INWAKRVPGF367 VDLTLHDQVH 377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKV418 EGMVEIFDML 428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTDHIHRVLD480 KITDTLIHLM 490 AKAGLTLQQQ500 HQRLAQLLLI510 LSHIRHMSNK520 GMEHLYSMKC530 KNVVPLSDLL 540 LEMLDAH
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MET343[A]
3.739
LEU346[A]
3.446
THR347[A]
4.472
LEU349[A]
4.005
ALA350[A]
3.849
GLU353[A]
2.602
LEU384[A]
4.260
LEU387[A]
3.653
MET388[A]
3.708
LEU391[A]
4.063
ARG394[A]
3.301
PHE404[A]
3.997
MET421[A]
3.630
ILE424[A]
3.737
LEU428[A]
4.312
GLY521[A]
3.653
HIS524[A]
3.165
LEU525[A]
3.178
MET343[B]
3.646
LEU346[B]
3.565
THR347[B]
4.727
LEU349[B]
3.940
ALA350[B]
3.882
GLU353[B]
2.478
LEU384[B]
4.176
LEU387[B]
3.674
MET388[B]
3.740
LEU391[B]
4.008
ARG394[B]
3.440
PHE404[B]
3.947
MET421[B]
3.618
ILE424[B]
3.986
LEU428[B]
4.239
GLY521[B]
3.722
HIS524[B]
3.203
LEU525[B]
3.268
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| PDB ID: 5DXE Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P4 and Estradiol | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [4] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLEAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 KKNVVPLSDL539 LLEMLDAH
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5WGD Estrogen Receptor Alpha Ligand Binding Domain in Complex with Estradiol and SRC2-LP1 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [5] |
| PDB Sequence |
LSLTADQMVS
317 ALLDAEPPIL327 YSEYDPTRPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC 417 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 CKNVVPLSDL539 LLEMLDAH
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5DXG Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P5 | ||||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | Yes | [4] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLEAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTKDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 KNVVPLSDLL540 LEMLDAHR
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 5DXB Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P1 and Estradiol | ||||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [4] |
| PDB Sequence |
> Chain A
ALSLTADQMV 316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKKNVVPLS537 DLLLEMLDAH547 R> Chain B ALSLTADQMV 316 SALLDAEPPI326 LYSEYFSEAS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLEC381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQGKCVEGM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTD473 HIHRVLDKIT 483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME523 HLYSMKCKNV 534 PLSDLLLEML544 DAHR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .B:343 or .B:346 or .B:347 or .B:349 or .B:350 or .B:353 or .B:384 or .B:387 or .B:388 or .B:391 or .B:394 or .B:404 or .B:421 or .B:424 or .B:428 or .B:521 or .B:524 or .B:525; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET343[A]
3.430
LEU346[A]
3.485
THR347[A]
4.615
LEU349[A]
4.100
ALA350[A]
3.918
GLU353[A]
1.802
LEU384[A]
4.259
LEU387[A]
3.793
MET388[A]
3.807
LEU391[A]
4.019
ARG394[A]
3.062
PHE404[A]
3.798
MET421[A]
4.309
ILE424[A]
4.111
LEU428[A]
4.207
GLY521[A]
3.708
HIS524[A]
3.056
LEU525[A]
3.598
MET528[A]
4.883
MET343[B]
3.662
LEU346[B]
3.506
THR347[B]
4.634
LEU349[B]
4.041
ALA350[B]
3.852
GLU353[B]
1.812
LEU384[B]
4.166
LEU387[B]
3.696
MET388[B]
3.758
LEU391[B]
3.994
ARG394[B]
3.144
PHE404[B]
3.962
MET421[B]
4.256
ILE424[B]
3.975
LEU428[B]
4.290
GLY521[B]
3.655
HIS524[B]
3.020
LEU525[B]
3.718
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| PDB ID: 5DX3 Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P3 and Estradiol | ||||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [4] |
| PDB Sequence |
> Chain A
ALSLTADQMV 316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKCKNVVPL536 SDLLLEMLDA546 H> Chain B LSLTADQMVS 317 ALLDAEPPIL327 YSEFSEASMM343 GLLTNLADRE353 LVHMINWAKR363 VPGFVDLTLH 373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN413 QGKMVEGMVE 423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGYTFKDH474 IHRVLDKITD 484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH524 LYSMKCKNVV 534 PLSDLLLEML544 DAHR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .B:343 or .B:346 or .B:347 or .B:349 or .B:350 or .B:353 or .B:384 or .B:387 or .B:388 or .B:391 or .B:394 or .B:404 or .B:421 or .B:424 or .B:428 or .B:521 or .B:524 or .B:525; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343[A]
3.571
LEU346[A]
3.306
THR347[A]
4.502
LEU349[A]
3.739
ALA350[A]
3.871
GLU353[A]
1.798
LEU384[A]
4.132
LEU387[A]
3.801
MET388[A]
3.934
LEU391[A]
4.045
ARG394[A]
3.159
PHE404[A]
3.930
MET421[A]
4.091
ILE424[A]
4.151
LEU428[A]
4.381
GLY521[A]
3.803
HIS524[A]
3.018
LEU525[A]
3.621
MET528[A]
4.999
MET343[B]
3.863
LEU346[B]
3.716
THR347[B]
4.842
LEU349[B]
4.072
ALA350[B]
3.964
GLU353[B]
2.712
LEU384[B]
4.110
LEU387[B]
3.613
MET388[B]
3.736
LEU391[B]
4.034
ARG394[B]
3.125
PHE404[B]
3.677
MET421[B]
3.056
ILE424[B]
4.187
LEU428[B]
4.395
GLY521[B]
4.166
HIS524[B]
2.891
LEU525[B]
3.715
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| PDB ID: 5WGQ Estrogen Receptor Alpha Ligand Binding Domain in Complex with Estradiol and SRC2-BCP1 | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [5] |
| PDB Sequence |
LSLTADQMVS
317 ALLDAEPPIL327 YSEYDPFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 CAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKCVEG 420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYL466 KSLEEKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKCKNVVPL536 SDLLLEMLDA546 H
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5HYR Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-SP2 and Estradiol | ||||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [4] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 L
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1A52 ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN COMPLEXED TO ESTRADIOL | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [6] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFLSST 465 LKSLEEKDHI475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHERLA505 QLLLILSHIR 515 HMSNKGMEHL525 YSMKCKNVVP535 LYDLLLEML
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 2YJA Stapled Peptides binding to Estrogen Receptor alpha. | ||||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [7] |
| 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 DAHRL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .B:343 or .B:346 or .B:347 or .B:349 or .B:350 or .B:353 or .B:384 or .B:387 or .B:388 or .B:391 or .B:394 or .B:404 or .B:421 or .B:424 or .B:428 or .B:521 or .B:524 or .B:525; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1ERE HUMAN ESTROGEN RECEPTOR LIGAND-BINDING DOMAIN IN COMPLEX WITH 17BETA-ESTRADIOL | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [8] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 CAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKCVEG 420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 FTLKSLEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCKNV533 VPLYDLLLEM543 LDAHR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 3UUD Crystal structure of hERa-LBD (Y537S) in complex with estradiol | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [9] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFTLKS 468 LEEKDHIHRV478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS 518 NKGMEHLYSM528 KKNVVPLSDL539 LLEMLDAHRL549 > Chain B NSLALSLTAD 313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLEAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVVP535 LSDLLLEMLD545 AHRLH
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .B:343 or .B:346 or .B:347 or .B:349 or .B:350 or .B:353 or .B:384 or .B:387 or .B:388 or .B:391 or .B:394 or .B:404 or .B:421 or .B:424 or .B:428 or .B:521 or .B:524 or .B:525 or .B:528; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343[A]
3.649
LEU346[A]
3.506
THR347[A]
4.370
LEU349[A]
4.123
ALA350[A]
3.843
GLU353[A]
2.472
LEU384[A]
4.147
LEU387[A]
3.765
MET388[A]
3.868
LEU391[A]
3.949
ARG394[A]
3.194
PHE404[A]
3.840
MET421[A]
4.411
ILE424[A]
4.128
LEU428[A]
4.386
GLY521[A]
3.784
HIS524[A]
2.957
LEU525[A]
3.663
MET343[B]
3.631
LEU346[B]
3.569
THR347[B]
4.470
LEU349[B]
4.150
ALA350[B]
3.929
GLU353[B]
2.486
LEU384[B]
4.170
LEU387[B]
3.759
MET388[B]
3.836
LEU391[B]
3.982
ARG394[B]
3.171
PHE404[B]
3.786
MET421[B]
3.973
ILE424[B]
4.124
LEU428[B]
4.478
GLY521[B]
3.899
HIS524[B]
2.969
LEU525[B]
3.690
MET528[B]
4.959
|
|||||
| PDB ID: 6CBZ Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Estradiol and GRIP Peptide | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [10] |
| PDB Sequence |
> Chain A
SLTADQMVSA 318 LLDAEPPILY328 SEYDPTRPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LEAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKCVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TDHIHRVLDK 481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG521 MEHLYSMKKN 532 VVPLSDLLLE542 MLDAHRL> Chain B AASLTADQMV 316 SALLDAEPPI326 LYSFSEASMM343 GLLTNLADRE353 LVHMINWAKR363 VPGFVDLTLH 373 DQVHLLEAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ414 GKMVEGMVEI 424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTKDHI475 HRVLDKITDT 485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL525 YSMKCKNVVP 535 LSDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .B:343 or .B:346 or .B:347 or .B:349 or .B:350 or .B:353 or .B:384 or .B:387 or .B:388 or .B:391 or .B:394 or .B:404 or .B:421 or .B:424 or .B:428 or .B:521 or .B:524 or .B:525 or .B:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343[A]
3.548
LEU346[A]
3.529
THR347[A]
4.518
LEU349[A]
4.113
ALA350[A]
4.058
GLU353[A]
2.510
LEU384[A]
4.202
LEU387[A]
3.762
MET388[A]
3.785
LEU391[A]
4.023
ARG394[A]
3.142
PHE404[A]
3.861
MET421[A]
4.411
ILE424[A]
4.049
LEU428[A]
4.389
GLY521[A]
3.874
HIS524[A]
2.896
LEU525[A]
3.504
MET528[A]
4.816
MET343[B]
3.768
LEU346[B]
3.582
THR347[B]
4.512
LEU349[B]
3.992
ALA350[B]
3.864
GLU353[B]
2.285
LEU384[B]
4.185
LEU387[B]
3.742
MET388[B]
3.808
LEU391[B]
4.001
ARG394[B]
3.150
PHE404[B]
3.812
MET421[B]
4.197
ILE424[B]
3.972
LEU428[B]
4.494
GLY521[B]
3.932
HIS524[B]
2.966
LEU525[B]
3.561
MET528[B]
4.927
|
|||||
| PDB ID: 1QKU WILD TYPE ESTROGEN NUCLEAR RECEPTOR LIGAND BINDING DOMAIN COMPLEXED WITH ESTRADIOL | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [11] |
| PDB Sequence |
SKKNSLALSL
310 TADQMVSALL320 DAEPPILYSE330 YDPTRPFSEA340 SMMGLLTNLA350 DRELVHMINW 360 AKRVPGFVDL370 TLHDQVHLLE380 CAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL 410 DRNQGKCVEG420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT 460 FLSSTLKSLE470 EKDHIHRVLD480 KITDTLIHLM490 AKAGLTLQQQ500 HQRLAQLLLI 510 LSHIRHMSNK520 GMEHLYSMKC530 KNVVPLYDLL540 LEMLDAHRLH550 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 1QKT MUTANT ESTROGEN NUCLEAR RECEPTOR LIGAND BINDING DOMAIN COMPLEXED WITH ESTRADIOL | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [11] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLESAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKSVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFLS 463 STLKSLEEKD473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH 513 IRHMSNKGME523 HLYSMKSKNV533 VPLYDLLLEM543 LDAHRLHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7NEL ER-PRS*(+) (Y537S) in complex with estradiol and SRC-2 coactivator peptide | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [12] |
| PDB Sequence |
SLALSLTADQ
314 IISALLEAEP324 PILYSEYDPS334 RPFSEAYMMG344 LLTNLADREL354 VHMINWAKKV 364 PGFVDLSLHD374 QVHLLESAWL384 EILMIGLVWR394 SMDHPGKLLF404 APDLLLDREQ 414 GKSVEGMVEI424 FDMLLATSER434 FREMKLQREE444 FVCLKAIILL454 NSGVYTFSTL 466 KSLENKEKIH476 RMLDKITDAL486 IWYMAKSGLS496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMKSKNVVPL536 SDLLLEMLDA546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:418 or .A:421 or .A:424 or .A:425 or .A:428 or .A:520 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
2.109
LEU346
2.583
THR347
2.900
LEU349
2.775
ALA350
2.705
GLU353
2.135
TRP383
4.276
LEU384
2.386
LEU387
2.379
MET388
2.466
LEU391
2.511
ARG394
2.337
|
|||||
| PDB ID: 1G50 CRYSTAL STRUCTURE OF A WILD TYPE HER ALPHA LBD AT 2.9 ANGSTROM RESOLUTION | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [13] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFLS 463 STLKSLEEKD473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH 513 IRHMSNKGME523 HLYSMKCKNV533 VPLYDLLLEM543 LDAHRLH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 1GWR HUMAN OESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH 17BETA-OESTRADIOL AND TIF2 NRBOX3 PEPTIDE | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [14] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYRPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LECAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKCV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKCK531 NVVPLYDLLL541 EMLDAHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 1PCG Helix-stabilized cyclic peptides as selective inhibitors of steroid receptor-coactivator interactions | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [15] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLESAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKSVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFLHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKSKNVVP535 LYDLLLEMLD545 AH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 5GS4 Crystal structure of estrogen receptor alpha in complex with a stabilized peptide antagonist | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [16] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSESEAS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLEC381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQGKCVEGM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF461 LSSTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKCK531 NVVPLYDLLL541 EMLDAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:520 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
2.711
LEU346
2.610
THR347
3.576
LEU349
3.613
ALA350
3.456
GLU353
1.915
LEU384
3.230
LEU387
2.620
MET388
3.009
LEU391
2.895
ARG394
3.244
|
|||||
| PDB ID: 5GTR estrogen receptor alpha in complex with a stabilized peptide antagonist 6 | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [16] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSESEAS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLEC381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQGKCVEGM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF461 LSSTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKCK531 NVVPLYDLLL541 EMLDAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EST or .EST2 or .EST3 or :3EST;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:353 or .A:383 or .A:384 or .A:387 or .A:388 or .A:390 or .A:391 or .A:394 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:520 or .A:521 or .A:524 or .A:525 or .A:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.296
LEU346
2.549
THR347
3.891
LEU349
3.218
ALA350
2.936
GLU353
2.107
TRP383
4.275
LEU384
3.253
LEU387
2.615
MET388
2.892
GLY390
4.873
LEU391
2.705
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Probing protein conformational changes in living cells by using designer binding proteins: application to the estrogen receptor. Proc Natl Acad Sci U S A. 2002 Feb 5;99(3):1253-8. | ||||
| REF 2 | Estrogen receptor alpha somatic mutations Y537S and D538G confer breast cancer endocrine resistance by stabilizing the activating function-2 binding conformation. Elife. 2016 Feb 2;5:e12792. | ||||
| REF 3 | Versatile Peptide Macrocyclization with Diels-Alder Cycloadditions. J Am Chem Soc. 2019 Oct 16;141(41):16374-16381. | ||||
| REF 4 | Stapled Peptides with Gamma-Methylated Hydrocarbon Chains for the Estrogen Receptor/Coactivator Interaction. Angew Chem Int Ed Engl. 2016 Mar 18;55(13):4252-5. | ||||
| REF 5 | A "cross-stitched" peptide with improved helicity and proteolytic stability. Org Biomol Chem. 2018 May 23;16(20):3702-3706. | ||||
| REF 6 | Crystallographic comparison of the estrogen and progesterone receptor's ligand binding domains. Proc Natl Acad Sci U S A. 1998 May 26;95(11):5998-6003. | ||||
| REF 7 | Design and structure of stapled peptides binding to estrogen receptors. J Am Chem Soc. 2011 Jun 29;133(25):9696-9. | ||||
| REF 8 | Molecular basis of agonism and antagonism in the oestrogen receptor. Nature. 1997 Oct 16;389(6652):753-8. | ||||
| REF 9 | Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes. Proc Natl Acad Sci U S A. 2012 Sep 11;109(37):14930-5. | ||||
| REF 10 | Endoxifen, 4-Hydroxytamoxifen and an Estrogenic Derivative Modulate Estrogen Receptor Complex Mediated Apoptosis in Breast Cancer. Mol Pharmacol. 2018 Aug;94(2):812-822. | ||||
| REF 11 | Crystal structure of a mutant hERalpha ligand-binding domain reveals key structural features for the mechanism of partial agonism. J Biol Chem. 2001 May 4;276(18):15059-65. | ||||
| REF 12 | A PROSS-designed extensively mutated estrogen receptor Alpha variant displays enhanced thermal stability while retaining native allosteric regulation and structure. Sci Rep. 2021 May 18;11(1):10509. | ||||
| REF 13 | Overexpression, purification, and crystal structure of native ER alpha LBD. Protein Expr Purif. 2001 Jul;22(2):165-73. | ||||
| REF 14 | Interaction of transcriptional intermediary factor 2 nuclear receptor box peptides with the coactivator binding site of estrogen receptor alpha. J Biol Chem. 2002 Jun 14;277(24):21862-8. | ||||
| REF 15 | Helix-stabilized cyclic peptides as selective inhibitors of steroid receptor-coactivator interactions. Proc Natl Acad Sci U S A. 2003 Sep 30;100(20):11273-8. | ||||
| REF 16 | Structural Basis of Inhibition of ERAlpha-Coactivator Interaction by High-Affinity N-Terminus Isoaspartic Acid Tethered Helical Peptides. J Med Chem. 2017 Nov 9;60(21):8731-8740. | ||||
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