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 | Cysteine-S-Acetamide | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)SCC(=O)N | ||||
| InChI | 1S/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 | ||||
| InChIKey | VFKYKPOTSJWPIU-VKHMYHEASA-N | ||||
| PubChem Compound ID | 17754220 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7RS2 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-23 | ||||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [1] |
| PDB Sequence |
SNAIKRSKKN
304 SLALSLTADQ314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL 354 VHMINWAKRV364 PGFVDLTSHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA 405 PNLLLDRNQG415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN 455 SGVYTFLSST465 LKSLEEKDHI475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA 505 QLLLILSHIR515 HMSNKGMEHL525 YVPSYDLLLE542 MLDA
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| PDB ID: 7RS7 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 | ||||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | Yes | [1] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTSH373 DQVHLLEAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFLSST 465 LKSLEEKDHI475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR 515 HMSNKGMEHL525 YSVVPSYDLL540 LEMLDAHRLH550 AP
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PHE337
3.908
SER338
4.151
GLU339
3.182
MET342
4.523
VAL376
4.938
HIS377
3.186
LEU378
3.281
LEU379
3.165
GLU380
1.331
ALA382
1.339
TRP383
3.741
|
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| PDB ID: 7RS1 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-21 | ||||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PIYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTSHDQ375 VHLLEAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFTLKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLVVPS536 YDLLLEMLDA546
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| PDB ID: 7RS8 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-16 | ||||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSLTADQMVS
317 ALLDAEPPIL327 YSEYDPTRPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTSHDQVH377 LLEAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFS464 TLKSLEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSVVPSYDL539 LLEMLDA
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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 .YCM or .YCM2 or .YCM3 or :3YCM;style chemicals stick;color identity;select .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:382 or .A:383 or .A:385 or .A:456 or .A:457 or .A:460 or .A:515; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 7RS0 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-18 | ||||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [1] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTSHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFLSST 465 LKSLEEKDHI475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR 515 HMSNKGMEHL525 YSMKCKNVVP535 SYDLLLEMLD545 A
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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 .YCM or .YCM2 or .YCM3 or :3YCM;style chemicals stick;color identity;select .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:382 or .A:383 or .A:385 or .A:456 or .A:457 or .A:460 or .A:515; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 7RS9 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-25 | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTSH373 DQVHLLEAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFLSS 464 TLKSLEEKDH474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI 514 RHMSNKGMEH524 LYSMKKNVVP535 SYDLLLEMLD545 A
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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 .YCM or .YCM2 or .YCM3 or :3YCM;style chemicals stick;color identity;select .A:343 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:382 or .A:383 or .A:385 or .A:456 or .A:457 or .A:460 or .A:515 or .A:525 or .A:526 or .A:528 or .A:529 or .A:531 or .A:532 or .A:533 or .A:534; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.037
VAL376
4.898
HIS377
3.066
LEU378
3.348
LEU379
3.267
GLU380
1.329
ALA382
1.333
TRP383
3.737
GLU385
3.737
SER456
3.222
GLY457
3.723
|
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| PDB ID: 7RRX Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-19 | ||||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | Yes | [1] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTSHDQV376 HLLEAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC 417 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFLSSTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 VVPSYDLLLE542 MLDA
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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 .YCM or .YCM2 or .YCM3 or :3YCM;style chemicals stick;color identity;select .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:382 or .A:383 or .A:385 or .A:456 or .A:457 or .A:460 or .A:515; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7RS4 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-8 | ||||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | Yes | [1] |
| PDB Sequence |
RSKKNSLALS
309 LTADQMVSAL319 LDAEPPILYS329 EYDPTRPFSE339 ASMMGLLTNL349 ADRELVHMIN 359 WAKRVPGFVD369 LTSHDQVHLL379 EAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL 410 DRNQGKCVEG420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT 460 FLSSTLKSLE470 EKDHIHRVLD480 KITDTLIHLM490 AKAGLTLQQQ500 HQRLAQLLLI 510 LSHIRHMSNK520 GMEHLYSMKV533 VPSYDLLLEM543 LDA
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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 .YCM or .YCM2 or .YCM3 or :3YCM;style chemicals stick;color identity;select .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:382 or .A:383 or .A:385 or .A:456 or .A:457 or .A:460 or .A:515; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7RRZ Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 | ||||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [1] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTSHDQ375 VHLLEAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFLSSTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 VPSYDLLLEM543 LDA
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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 .YCM or .YCM2 or .YCM3 or :3YCM;style chemicals stick;color identity;select .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:382 or .A:383 or .A:385 or .A:456 or .A:457 or .A:460 or .A:515; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 7RS3 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-29 | ||||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | Yes | [1] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PIYSSMMGLL346 TNLADRELVH356 MINWAKRVPG366 FVDLTSHDQV 376 HLLEAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC417 VEGMVEIFDM 427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFKSLEEK472 DHIHRVLDKI 482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM522 EHLYSMKNVV 534 PSYDLLLEML544 DA
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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 .YCM or .YCM2 or .YCM3 or :3YCM;style chemicals stick;color identity;select .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:382 or .A:383 or .A:385 or .A:456 or .A:457 or .A:460 or .A:515; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 7RRY Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-20 | ||||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSLTADQMVS
317 ALLDAEPPIL327 YSEYDPTRPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTSHDQVH377 LLEAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFTLSLEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMSYDLL540 LEMLDAHRLH550 A
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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 .YCM or .YCM2 or .YCM3 or :3YCM;style chemicals stick;color identity;select .A:336 or .A:337 or .A:338 or .A:339 or .A:342 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:382 or .A:383 or .A:385 or .A:413 or .A:414 or .A:415 or .A:416 or .A:418 or .A:419 or .A:456 or .A:457 or .A:460 or .A:515; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO336
4.047
PHE337
2.642
SER338
4.679
GLU339
3.495
MET342
3.723
VAL376
4.886
HIS377
3.023
LEU378
3.366
LEU379
3.228
GLU380
1.339
ALA382
1.338
TRP383
3.701
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Dual-mechanism estrogen receptor inhibitors. Proc Natl Acad Sci U S A. 2021 Aug 31;118(35):e2101657118. | ||||
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