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 | S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||
| Canonical SMILES | C(CSSCC(C(=O)O)N)O | ||||
| InChI | 1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1 | ||||
| InChIKey | YPUBRSXDQSFQBA-BYPYZUCNSA-N | ||||
| PubChem Compound ID | 170018 | ||||
| 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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|
|
PHE337
4.182
SER338
4.946
GLU339
3.860
MET342
3.309
VAL376
4.872
HIS377
2.926
LEU378
3.347
LEU379
3.061
GLU380
1.330
ALA382
1.330
TRP383
3.628
|
|||||
| PDB ID: 3Q95 Crystal structure of human estrogen receptor alpha LBD in complex with GRIP peptide and estriol | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [2] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFLSLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKCKNVVPLS537 DLLLEMLDAH547 RLH> Chain B RSKKNSLALS 309 LTADQMVSAL319 LDAEPPILYS329 EYDPTRPFSE339 ASMMGLLTNL349 ADRELVHMIN 359 WAKRVPGFVD369 LTLHDQVHLL379 EAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL 410 DRNQGKVEGM421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF 461 LSSTLKSLEE471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL 511 SHIRHMSNKG521 MEHLYSMKCK531 NVVPLSDLLL541 EMLDAHRLHA551 P |
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|
VAL376[A]
4.911
HIS377[A]
2.966
LEU378[A]
3.444
LEU379[A]
3.236
GLU380[A]
1.324
ALA382[A]
1.327
TRP383[A]
3.696
GLU385[A]
3.950
SER456[A]
3.608
GLY457[A]
3.625
THR460[A]
3.849
ALA546[A]
2.929
HIS547[A]
3.519
HIS516[A]
4.145
PRO336[B]
4.443
PHE337[B]
3.500
SER338[B]
4.523
GLU339[B]
3.362
MET342[B]
3.106
VAL376[B]
4.759
HIS377[B]
3.085
LEU378[B]
3.475
LEU379[B]
3.137
GLU380[B]
1.319
ALA382[B]
1.333
TRP383[B]
3.649
GLU385[B]
4.136
ASN413[B]
2.827
GLN414[B]
2.910
GLY415[B]
3.099
LYS416[B]
1.337
VAL418[B]
1.332
GLU419[B]
4.065
SER456[B]
3.389
GLY457[B]
3.558
THR460[B]
3.951
ARG515[B]
3.768
ALA546[B]
3.624
HIS547[B]
3.389
|
|||||
| PDB ID: 2QXS Crystal Structure of Antagonizing Mutant 536S of the Estrogen Receptor Alpha Ligand Binding Domain Complexed to Raloxifene | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPRP336 FSASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC 417 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFTLKSLE 470 EKDHIHRVLD480 KITDTLIHLM490 AKAGLTLQQQ500 HQRLAQLLLI510 LSHIRHMSNK 520 GMEHLYSMKK531 NVVPSYDLLL541 EMLDAH
|
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|
|
||||||
| PDB ID: 2QZO Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with WAY-169916 | ||||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [3] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVLEEK472 DHIHRVLDKI 482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM522 EHLYSMKCKN 532 VVPLSDLLLE542 MLDAHRL> Chain B LALSLTADQM 315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLEAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKKNVV534 PLSDLLLEML544 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 .CME or .CME2 or .CME3 or :3CME;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:518 or .A:546 or .A:547 or .A:516 or .B:516 or .B:376 or .B:377 or .B:378 or .B:379 or .B:380 or .B:382 or .B:383 or .B:385 or .B:456 or .B:457 or .B:460 or .B:515 or .B:518 or .B:526 or .B:527 or .B:528 or .B:529 or .B:531 or .B:532 or .B:546 or .B:547; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL376[A]
4.872
HIS377[A]
2.937
LEU378[A]
3.372
LEU379[A]
3.242
GLU380[A]
1.339
ALA382[A]
1.343
TRP383[A]
3.623
GLU385[A]
3.806
SER456[A]
3.638
GLY457[A]
3.695
SER518[A]
4.899
ALA546[A]
3.624
HIS547[A]
3.282
HIS516[A]
3.600
HIS516[B]
4.923
VAL376[B]
4.790
HIS377[B]
2.991
LEU378[B]
3.330
LEU379[B]
3.151
GLU380[B]
1.324
ALA382[B]
1.331
TRP383[B]
3.634
GLU385[B]
4.158
SER456[B]
3.317
GLY457[B]
3.601
THR460[B]
4.439
ARG515[B]
3.410
SER518[B]
4.952
TYR526[B]
2.587
SER527[B]
3.226
MET528[B]
3.458
LYS529[B]
1.329
LYS531[B]
1.333
ASN532[B]
3.359
ALA546[B]
4.850
HIS547[B]
3.419
|
|||||
| PDB ID: 2QA8 Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Mutant 537S Complexed with Genistein | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [4] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 CAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKCVEG 420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 FEEKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 KKNVVPLSDL539 LLEMLDAHR> Chain B SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYEEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVVP535 LSDLLLEMLD545 AHRL
|
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532 or .A:516 or .A:520 or .B:376 or .B:377 or .B:378 or .B:379 or .B:380 or .B:382 or .B:383 or .B:385 or .B:456 or .B:457 or .B:518 or .B:546 or .B:547; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR526[A]
2.976
SER527[A]
3.562
MET528[A]
3.375
LYS529[A]
1.332
LYS531[A]
1.331
ASN532[A]
3.186
HIS516[A]
4.020
LYS520[A]
3.079
VAL376[B]
4.951
HIS377[B]
2.974
LEU378[B]
3.328
|
|||||
| PDB ID: 3OS8 Estrogen Receptor | ||||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTRHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMKCKNVVPS536 YDLLLEMLDA546
|
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:339 or .A:342 or .A:410 or .A:411 or .A:412 or .A:413 or .A:414 or .A:415 or .A:416 or .A:418 or .A:419 or .A:421 or .A:422 or .A:425; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 2B1Z Human estrogen receptor alpha ligand-binding domain in complex with 17methyl-17alpha-dihydroequilenin and a glucoc interacting protein 1 NR box II peptide | ||||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | Yes | [5] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKKNVVPL536 SDLLLEMLDA546 HR
|
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .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:421 or .A:456 or .A:457 or .A:460 or .A:518 or .A:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532 or .A:546 or .A:547; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE337
4.170
SER338
4.564
GLU339
3.375
MET342
4.016
VAL376
4.902
HIS377
3.007
LEU378
3.312
LEU379
3.174
GLU380
1.329
ALA382
1.328
TRP383
3.638
GLU385
4.223
ASN413
4.253
GLN414
3.108
GLY415
3.051
LYS416
1.331
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| PDB ID: 2B1V Human estrogen receptor alpha ligand-binding domain in complex with OBCP-1M and a glucocorticoid receptor interacting protein 1 NR box II peptide | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [6] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKKNVVP535 LSDLLLEMLD545 AHR
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .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 or .A:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532 or .A:547; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE337
4.066
SER338
4.506
GLU339
3.351
MET342
3.534
VAL376
4.812
HIS377
2.987
LEU378
3.279
LEU379
3.194
GLU380
1.330
ALA382
1.327
TRP383
3.654
GLU385
4.164
ASN413
4.361
GLN414
3.088
GLY415
3.051
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|||||
| PDB ID: 2FAI Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-2M and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [6] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKKNVVP535 LSDLLLEMLD545 AHR
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:337 or .A:338 or .A:339 or .A:342 or .A:377 or .A:378 or .A:379 or .A:380 or .A:382 or .A:383 or .A:384 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:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532 or .A:546 or .A:547; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE337
3.893
SER338
3.758
GLU339
3.321
MET342
4.049
HIS377
3.035
LEU378
3.284
LEU379
3.251
GLU380
1.328
ALA382
1.327
TRP383
3.552
LEU384
4.985
GLU385
4.087
ASN413
3.335
GLN414
3.060
GLY415
3.012
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|||||
| PDB ID: 1ZKY Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-3M and A Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [6] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLEAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKKNV533 VPLSDLLLEM543 LDAHRL
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .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:518 or .A:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532 or .A:547; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE337
3.726
SER338
4.487
GLU339
3.387
MET342
4.355
VAL376
4.873
HIS377
2.431
LEU378
3.411
LEU379
3.139
GLU380
1.368
ALA382
1.384
TRP383
3.614
GLU385
4.107
ASN413
3.721
GLN414
3.333
GLY415
3.299
|
|||||
| PDB ID: 2G5O Human estrogen receptor alpha ligand-binding domain in complex with 2-(but-1-enyl)-17beta-estradiol and a glucocorticoid receptor interacting protein 1 NR BOX II Peptide | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [7] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLEAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKKNV533 VPLSDLLLEM543 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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .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:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532 or .A:546 or .A:547; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE337
3.884
SER338
4.605
GLU339
3.402
MET342
3.557
VAL376
4.910
HIS377
2.926
LEU378
3.514
LEU379
3.266
GLU380
1.330
ALA382
1.328
TRP383
3.687
GLU385
4.224
ASN413
4.386
GLN414
2.968
GLY415
3.042
|
|||||
| PDB ID: 2G44 Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-1M-G and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide | ||||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [8] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKKNVV534 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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .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 or .A:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532 or .A:547; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE337
2.812
SER338
4.403
GLU339
3.252
MET342
3.896
VAL376
4.994
HIS377
3.039
LEU378
3.401
LEU379
3.119
GLU380
1.325
ALA382
1.330
TRP383
3.682
GLU385
3.963
ASN413
4.839
GLN414
3.089
GLY415
3.181
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| PDB ID: 3L03 Crystal Structure of human Estrogen Receptor alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II peptide and Estetrol (Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetrol) | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [9] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKKNV533 VPLSDLLLEM543 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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3HM1 Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one) | ||||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | Yes | [10] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLEAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFEEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKKNVVPL536 SDLLLEMLDA546 HR
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .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:384 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:518 or .A:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532 or .A:546 or .A:547 or .A:548; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE337
3.422
SER338
4.706
GLU339
3.432
MET342
3.700
VAL376
4.887
HIS377
3.131
LEU378
3.312
LEU379
3.269
GLU380
1.328
ALA382
1.324
TRP383
3.489
LEU384
4.928
GLU385
3.917
ASN413
3.987
GLN414
3.404
GLY415
3.541
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| 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 | Crystal structure of human estrogen receptor alpha LBD in complex with GRIP peptide and Estriol | ||||
| REF 3 | Coupling of receptor conformation and ligand orientation determine graded activity. Nat Chem Biol. 2010 Nov;6(11):837-43. | ||||
| REF 4 | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses. Nat Chem Biol. 2008 Apr;4(4):241-7. | ||||
| REF 5 | Molecular characterization of a B-ring unsaturated estrogen: implications for conjugated equine estrogen components of premarin. Steroids. 2008 Jan;73(1):59-68. | ||||
| REF 6 | Identification of ligands with bicyclic scaffolds provides insights into mechanisms of estrogen receptor subtype selectivity. J Biol Chem. 2006 Jun 30;281(26):17909-19. | ||||
| REF 7 | Human estrogen receptor alpha ligand-binding domain in complex with 2-(but-1-enyl)-17beta-estradiol and a glucocorticoid receptor interacting protein 1 NR BOX II Peptide | ||||
| REF 8 | Discovery and characterization of novel estrogen | ||||
| REF 9 | Crystal Structure of human Estrogen Receptor alpha Ligand-Binding Domain | ||||
| REF 10 | Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15, 16-octahydro-6H-cyclopenta[a]phenanthren-17-one) | ||||
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