Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Clomifene | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with the Selective Estrogen Receptor Modulator Clomiphene | PDB:6VPF | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [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 YSMKKNVVPS536 YDLLLEMLDA546 HRL
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MET343
3.552
LEU346
3.642
THR347
3.526
LEU349
3.810
ALA350
3.378
ASP351
3.002
GLU353
3.840
LEU354
3.981
TRP383
3.286
LEU384
3.890
LEU387
3.716
MET388
4.371
LEU391
4.017
|
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| Ligand Name: Bazedoxifene | Ligand Info | |||||
| Structure Description | Bazedoxifene in Complex with Y537S Estrogen Receptor Alpha Ligand Binding Domain | PDB:6PSJ | ||||
| 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Estriol | Ligand Info | |||||
| Structure Description | Crystal structure of human estrogen receptor alpha LBD in complex with GRIP peptide and estriol | PDB:3Q95 | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ESL or .ESL2 or .ESL3 or :3ESL;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
|
MET343[A]
3.404
LEU346[A]
3.535
THR347[A]
4.599
LEU349[A]
4.120
ALA350[A]
3.716
GLU353[A]
2.402
LEU384[A]
4.106
LEU387[A]
3.627
MET388[A]
3.833
LEU391[A]
3.868
ARG394[A]
3.130
PHE404[A]
3.925
MET421[A]
4.005
ILE424[A]
3.813
LEU428[A]
4.279
GLY521[A]
3.761
HIS524[A]
3.060
LEU525[A]
3.644
MET528[A]
4.921
MET343[B]
3.711
LEU346[B]
3.605
THR347[B]
4.556
LEU349[B]
3.853
ALA350[B]
3.976
GLU353[B]
2.512
LEU384[B]
4.059
LEU387[B]
3.674
MET388[B]
3.803
LEU391[B]
4.021
ARG394[B]
3.124
PHE404[B]
3.759
MET421[B]
3.879
ILE424[B]
3.737
LEU428[B]
4.520
GLY521[B]
3.815
HIS524[B]
2.923
LEU525[B]
3.604
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| Ligand Name: Diethylstilbestrol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Diethylstilbestrol | PDB:4ZN7 | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 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 .DES or .DES2 or .DES3 or :3DES;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.596
LEU346
3.934
THR347
4.475
LEU349
4.471
ALA350
3.607
GLU353
2.603
TRP383
4.536
LEU384
3.754
LEU387
3.563
MET388
4.236
LEU391
3.835
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Estrone | Ligand Info | |||||
| Structure Description | 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) | PDB:3HM1 | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | Yes | [4] |
| 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 .J3Z or .J3Z2 or .J3Z3 or :3J3Z;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: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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MET343
3.663
LEU346
3.338
THR347
3.755
LEU349
4.579
ALA350
3.768
GLU353
2.496
TRP383
4.636
LEU384
3.999
LEU387
3.807
MET388
4.042
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| Ligand Name: Lasofoxifene | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with Lasofoxifene | PDB:6VJD | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [5] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLES381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQGKSVMVE 423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFLS463 STLKSLEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKSKNV533 VPSYDLLLEM543 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 .C3D or .C3D2 or .C3D3 or :3C3D;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:532 or .A:533 or .A:534 or .A:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET343
3.635
LEU346
3.560
THR347
3.760
LEU349
4.027
ALA350
3.565
ASP351
2.681
GLU353
2.504
LEU354
4.041
TRP383
3.542
LEU384
3.784
LEU387
3.683
MET388
3.901
LEU391
3.841
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Estradiol | Ligand Info | |||||
| Structure Description | ER-PRS*(+) (Y537S) in complex with estradiol and SRC-2 coactivator peptide | PDB:7NEL | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [6] |
| 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
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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: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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Raloxifene | Ligand Info | |||||
| Structure Description | ER-PRS*(-) (L536S, L372R) in complex with raloxifene | PDB:7NDO | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [6] |
| PDB Sequence |
TADQIISALL
320 EAEPPILYSE330 YDPSRPFSEA340 YMMGLLTNLA350 DRELVHMINW360 AKKVPGFVDL 370 SRHDQVHLLE380 SAWLEILMIG390 LVWRSMDHPG400 KLLFAPDLLL410 DREQGKSVEG 420 MVEIFDMLLA430 TSERFREMKL440 QREEFVCLKA450 IILLNSGVYT460 FKSLENKEKI 475 HRMLDKITDA485 LIWYMAKSGL495 SLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKSKNVVP535 SYDLLLEMLD545 AH
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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 .RAL or .RAL2 or .RAL3 or :3RAL;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:530 or .A:531 or .A:532 or .A:533 or .A:534 or .A:535 or .A:536 or .A:539 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET343
3.036
LEU346
2.610
THR347
2.260
LEU349
2.873
ALA350
2.577
ASP351
2.265
GLU353
2.011
LEU354
2.134
TRP383
2.366
LEU384
3.469
LEU387
2.356
MET388
3.350
LEU391
2.355
ARG394
2.280
LEU402
4.789
PHE404
3.115
GLY420
4.540
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: RAD-1901 | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with RAD1901 | PDB:7TE7 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [7] |
| PDB Sequence |
LTADQMVSAL
319 LDAEPPILYS329 EYDPTRPSMM343 GLLTNLADRE353 LVHMINWAKR363 VPGFVDLTLH 373 DQVHLLESAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN413 QGKSVEGMVE 423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFTL466 KSLEEKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKSKNVVPS536 YDLLLEMLDA546 HRLH
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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 .I0V or .I0V2 or .I0V3 or :3I0V;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:532 or .A:533 or .A:534 or .A:535; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET343
3.829
LEU346
3.968
THR347
3.281
LEU349
3.916
ALA350
3.462
ASP351
2.567
GLU353
2.337
LEU354
3.599
TRP383
3.552
LEU384
4.011
LEU387
3.622
MET388
3.727
LEU391
3.794
ARG394
3.158
PHE404
3.721
VAL418
4.563
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| Ligand Name: Genistein | Ligand Info | |||||
| Structure Description | ER-PRS*(+) (Y537S) in complex with genistein and SRC-2 coactivator peptide | PDB:7NFB | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | Yes | [6] |
| PDB Sequence |
LALSLTADQI
315 ISALLEAEPP325 ILYSEYDPSR335 PFSEAYMMGL345 LTNLADRELV355 HMINWAKKVP 365 GFVDLSLHDQ375 VHLLESAWLE385 ILMIGLVWRS395 MDHPGKLLFA405 PDLLLDREQG 415 KSVEGMVEIF425 DMLLATSERF435 REMKLQREEF445 VCLKAIILLN455 SGVYTFSTLK 467 SLENKEKIHR477 MLDKITDALI487 WYMAKSGLSL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKSKNVVPLS537 DLLLEMLDAH547 R
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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 .GEN or .GEN2 or .GEN3 or :3GEN;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: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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MET343
2.026
LEU346
2.640
THR347
3.026
LEU349
2.574
ALA350
2.454
GLU353
2.068
TRP383
4.845
LEU384
3.458
LEU387
2.502
MET388
2.964
LEU391
2.655
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Resveratrol | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Resveratrol | PDB:4PP6 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [8] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 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 .STL or .STL2 or .STL3 or :3STL;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: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
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| Ligand Name: SAR439859 | Ligand Info | |||||
| Structure Description | Estrogen receptor mutant L536S | PDB:6SBO | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [9] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEFSEAS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLEC381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQGKCVEGM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF461 LSSTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKCK531 NVVPSYDLLL541 EMLDAHRLH
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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 .L5B or .L5B2 or .L5B3 or :3L5B;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:532 or .A:533 or .A:534 or .A:535 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET343
3.643
LEU346
3.360
THR347
3.509
LEU349
3.541
ALA350
3.674
ASP351
2.767
GLU353
2.535
LEU354
4.521
TRP383
3.276
LEU384
3.885
LEU387
3.449
MET388
3.973
LEU391
3.758
ARG394
2.987
PHE404
3.765
VAL418
4.527
|
|||||
| Ligand Name: ARN-810 | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-8 | PDB:7RS4 | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | Yes | [10] |
| 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 .7I0 or .7I02 or .7I03 or :37I0;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:529 or .A:533; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.797
LEU346
3.399
THR347
3.738
LEU349
4.113
ALA350
3.785
ASP351
4.787
GLU353
2.736
TRP383
3.920
LEU384
3.703
LEU387
3.424
MET388
3.865
LEU391
3.803
|
|||||
| Ligand Name: Estetrol | Ligand Info | |||||
| Structure Description | 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) | PDB:3L03 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [11] |
| 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 .4OH or .4OH2 or .4OH3 or :34OH;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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||||||
| Ligand Name: Endoxifen | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain C381S, C417S, C530S Mutant in Complex with Endoxifen | PDB:5W9D | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [12] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LESAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKSV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFLSSTLKS 468 LEEKDHIHRV478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS 518 NKGMEHLYSM528 KSKNVVPSYD538 LLLEMLDAHR548 LH
|
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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 .9XY or .9XY2 or .9XY3 or :39XY;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:419 or .A:420 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.711
LEU346
3.731
THR347
3.684
LEU349
4.029
ALA350
3.336
ASP351
2.610
GLU353
2.593
LEU354
4.380
TRP383
3.826
LEU384
3.760
LEU387
3.637
MET388
4.085
LEU391
4.044
ARG394
3.027
|
|||||
| Ligand Name: Afimoxifene | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain C381S, C417S, C530S in Complex with 4-hydroxytamoxifen | PDB:5W9C | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [12] |
| PDB Sequence |
SLTADQMVSA
318 LLDAEPPILY328 SDPTRPFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 SAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKSEMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFS464 TLKSLEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKSKNVV534 PSYDLLLEML544 DAH
|
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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 .OHT or .OHT2 or .OHT3 or :3OHT;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:532 or .A:533 or .A:534 or .A:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.868
LEU346
3.483
THR347
3.632
LEU349
3.970
ALA350
3.470
ASP351
2.462
GLU353
2.561
LEU354
4.749
TRP383
3.849
LEU384
3.880
LEU387
3.728
MET388
4.104
LEU391
4.234
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Erteberel | Ligand Info | |||||
| Structure Description | Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia | PDB:2I0J | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [13] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLESAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KSVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFSTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 M
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I0G or .I0G2 or .I0G3 or :3I0G;style chemicals stick;color identity;select .A:343 or .A:346 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:420 or .A:421 or .A:424 or .A:425 or .A:428 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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||||||
| Ligand Name: LSZ102 | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with LSZ102 | PDB:6V8T | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
MALSLTADQM
315 VSALLDAEPP325 ILYSEYASMM343 GLLTNLADRE353 LVHMINWAKR363 VPGFVDLTLH 373 DQVHLLESAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN413 QGEGMVEIFD 426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFKDHIH476 RVLDKITDTL 486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY526 SSDLLLEMLD 545
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C6V or .C6V2 or .C6V3 or :3C6V;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:402 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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.938
LEU346
3.218
THR347
3.452
LEU349
4.235
ALA350
3.633
GLU353
2.864
TRP383
4.259
LEU384
4.142
LEU387
3.434
MET388
4.134
LEU391
3.937
ARG394
3.266
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: TTC-352 | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with TTC-352 and GRIP Peptide | PDB:7JHD | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [14] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEFSEASM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTL 372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR412 NQGKCVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTDH474 IHRVLDKITD 484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH524 LYSMKCKNVV 534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V9J or .V9J2 or .V9J3 or :3V9J;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.331
LEU346
3.722
THR347
3.200
LEU349
3.905
ALA350
3.733
GLU353
2.450
TRP383
4.323
LEU384
3.359
LEU387
3.397
MET388
3.468
LEU391
3.639
|
|||||
| Ligand Name: AZD9496 | Ligand Info | |||||
| Structure Description | A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth Inhibition in Estrogen Receptor positive and ESR1 Mutant Models | PDB:5ACC | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | Yes | [15] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ESAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKSVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFTLKSLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMVPSY537 DLLLEMLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KE9 or .KE92 or .KE93 or :3KE9;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:534 or .A:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.524
LEU346
3.044
THR347
3.260
LEU349
3.783
ALA350
3.519
ASP351
3.064
GLU353
3.637
TRP383
4.228
LEU384
3.387
LEU387
3.744
MET388
3.608
LEU391
3.967
|
|||||
| Ligand Name: R,R-THC | Ligand Info | |||||
| Structure Description | Human Estrogen Receptor alpha Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol and a Glucocorticoid Receptor Interacting Protein 1 NR box II Peptide | PDB:1L2I | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [16] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYLEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLYDLLLEML544 DAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ETC or .ETC2 or .ETC3 or :3ETC;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.598
LEU346
3.464
THR347
3.167
LEU349
4.204
ALA350
3.741
GLU353
2.692
TRP383
4.950
LEU384
4.176
LEU387
3.777
MET388
3.737
LEU391
4.060
|
|||||
| Ligand Name: S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||||
| Structure Description | Crystal Structure of Antagonizing Mutant 536S of the Estrogen Receptor Alpha Ligand Binding Domain Complexed to Raloxifene | PDB:2QXS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [17] |
| 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
|
|||||
|
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:343 or .A:347 or .A:525 or .A:528 or .A:529 or .A:531 or .A:532 or .A:533; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: WAY-169916 | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with WAY-169916 | PDB:2QZO | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [17] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KN1 or .KN12 or .KN13 or :3KN1;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:521 or .A:522 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:383 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:425 or .B:428 or .B:521 or .B:522 or .B:524 or .B:525; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343[A]
3.140
LEU346[A]
3.844
THR347[A]
3.902
LEU349[A]
3.904
ALA350[A]
4.118
GLU353[A]
2.355
LEU384[A]
4.101
LEU387[A]
3.503
MET388[A]
3.498
LEU391[A]
3.621
ARG394[A]
2.998
PHE404[A]
3.997
MET421[A]
3.094
ILE424[A]
3.741
PHE425[A]
3.242
LEU428[A]
3.429
GLY521[A]
2.989
MET522[A]
4.474
HIS524[A]
3.151
LEU525[A]
4.139
MET528[A]
4.454
MET343[B]
4.009
LEU346[B]
3.638
THR347[B]
4.228
LEU349[B]
3.949
ALA350[B]
4.080
GLU353[B]
2.491
TRP383[B]
4.993
LEU384[B]
4.044
LEU387[B]
3.432
MET388[B]
3.567
LEU391[B]
3.549
ARG394[B]
2.926
PHE404[B]
3.833
MET421[B]
3.699
ILE424[B]
3.920
PHE425[B]
4.679
LEU428[B]
3.873
GLY521[B]
3.110
MET522[B]
4.592
HIS524[B]
3.337
LEU525[B]
3.576
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL | Ligand Info | |||||
| Structure Description | Crystal Structure of Estrogen Receptor Alpha Ligand Binding Domain Mutant 537S Complexed with an Ethyl Indazole Compound | PDB:2QAB | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | Yes | [18] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EI1 or .EI12 or .EI13 or :3EI1;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:421 or .A:424 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.113
LEU346
3.630
THR347
4.561
LEU349
3.869
ALA350
3.595
GLU353
2.485
TRP383
4.002
LEU384
3.903
LEU387
3.561
MET388
4.351
|
|||||
| Ligand Name: 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed to Burned Meat Compound PhIP | PDB:2QXM | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [18] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYRPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFL466 KSLEEKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKCKNVVPL536 SDLLLEMLDA546 HRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PIQ or .PIQ2 or .PIQ3 or :3PIQ;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: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
|
||||||
| Ligand Name: 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with a Chloro-Indazole Compound | PDB:2QGW | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | Yes | [18] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EES or .EES2 or .EES3 or :3EES;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: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
|
||||||
| Ligand Name: 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL | Ligand Info | |||||
| Structure Description | Crystal Structure of Estrogen Receptor Alpha mutant 537S Complexed with 4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol | PDB:2QA6 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [18] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMKCKNVVPL536 SDLLLEMLDA546 HRL
|
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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 .KN2 or .KN22 or .KN23 or :3KN2;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: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
|
||||||
| Ligand Name: 17-METHYL-17-ALPHA-DIHYDROEQUILENIN | Ligand Info | |||||
| Structure Description | Human estrogen receptor alpha ligand-binding domain in complex with 17methyl-17alpha-dihydroequilenin and a glucoc interacting protein 1 NR box II peptide | PDB:2B1Z | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | Yes | [19] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .17M or .17M2 or .17M3 or :317M;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
|
||||||
| Ligand Name: Coumestrol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Coumestrol | PDB:5KR9 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCKNV533 VPLSDLLLEM543 LDAHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CUE or .CUE2 or .CUE3 or :3CUE;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
|
||||||
| Ligand Name: 4-[1-(4-hydroxyphenyl)-2-phenylvinyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a triaryl-ethylene compound 4,4'-(2-phenylethene-1,1-diyl)diphenol | PDB:5DLR | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | Yes | [3] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVVP535 LSDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5DJ or .5DJ2 or .5DJ3 or :35DJ;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.923
LEU346
3.595
THR347
2.763
LEU349
4.094
ALA350
3.543
GLU353
2.603
TRP383
4.204
LEU384
3.901
LEU387
3.261
MET388
4.097
LEU391
3.833
ARG394
2.893
|
|||||
| Ligand Name: 3,3-Bis-(4-hydroxy-phenyl)-2-phenyl-acrylonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a nitrile-substituted triaryl-ethylene derivative 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile | PDB:5DMC | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYFSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ECAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKCVM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTK472 DHIHRVLDKI 482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM522 EHLYSMKCKN 532 PLSDLLLEML544 DAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5DH or .5DH2 or .5DH3 or :35DH;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.757
LEU346
3.550
THR347
3.247
LEU349
4.251
ALA350
3.604
GLU353
2.538
TRP383
4.121
LEU384
3.943
LEU387
3.363
MET388
4.196
LEU391
3.490
|
|||||
| Ligand Name: 4-cycloheptyliden(4-hydroxyphenyl)methylphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-(cycloheptylidenemethylene)diphenol | PDB:5TMU | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKCKNVVPLS537 DLLLEMLDAH547 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7FL or .7FL2 or .7FL3 or :37FL;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.771
LEU346
3.479
THR347
2.977
LEU349
4.199
ALA350
3.645
GLU353
2.789
TRP383
4.393
LEU384
4.199
LEU387
3.339
MET388
3.629
LEU391
3.937
ARG394
3.204
|
|||||
| Ligand Name: HPTE | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with HPTE | PDB:4MGD | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [21] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFSTLKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 CKNVVPLSDL539 LLEMLDAHRL549 > Chain B KNSLALSLTA 312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLEAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .27N or .27N2 or .27N3 or :327N;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:421 or .A:424 or .A:425 or .A:428 or .A:525 or .A:528 or .A:536 or .A:540 or .B:343 or .B:346 or .B:347 or .B:349 or .B:350 or .B:353 or .B:383 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:425 or .B:428 or .B:521 or .B:525 or .B:528 or .B:536 or .B:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343[A]
4.593
LEU346[A]
3.462
THR347[A]
2.766
LEU349[A]
4.492
ALA350[A]
3.691
GLU353[A]
2.482
TRP383[A]
4.601
LEU384[A]
4.196
LEU387[A]
3.648
MET388[A]
4.044
LEU391[A]
4.074
ARG394[A]
3.183
PHE404[A]
3.294
MET421[A]
3.319
ILE424[A]
4.454
PHE425[A]
4.173
LEU428[A]
3.708
LEU525[A]
4.099
MET528[A]
4.553
LEU536[A]
3.615
LEU540[A]
3.347
MET343[B]
3.674
LEU346[B]
3.286
THR347[B]
2.825
LEU349[B]
4.316
ALA350[B]
3.629
GLU353[B]
2.557
TRP383[B]
4.635
LEU384[B]
4.229
LEU387[B]
3.596
MET388[B]
4.230
LEU391[B]
4.099
ARG394[B]
3.217
PHE404[B]
3.946
MET421[B]
3.609
ILE424[B]
4.428
PHE425[B]
4.651
LEU428[B]
3.856
GLY521[B]
4.939
LEU525[B]
3.689
MET528[B]
4.598
LEU536[B]
4.069
LEU540[B]
3.283
|
|||||
| Ligand Name: Biochanin A | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with biochanin A | PDB:5JMM | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [22] |
| PDB Sequence |
> Chain A
LALSLTADQM 315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLEAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNMVE 423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFKS468 LEEKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 KCKNVVPLSD538 LLLEMLDAHR548 > Chain B NSLALSLTAD 313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLEAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKKNVVP535 LSDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QSO or .QSO2 or .QSO3 or :3QSO;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:521 or .A:524 or .A:525 or .A:528 or .B:343 or .B:346 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]
3.510
LEU346[A]
3.402
THR347[A]
4.718
LEU349[A]
4.454
ALA350[A]
3.477
GLU353[A]
2.342
LEU384[A]
4.190
LEU387[A]
3.219
MET388[A]
3.253
LEU391[A]
3.315
ARG394[A]
2.778
PHE404[A]
4.120
MET421[A]
4.527
ILE424[A]
3.758
PHE425[A]
4.858
LEU428[A]
4.263
GLY521[A]
3.890
HIS524[A]
3.432
LEU525[A]
3.465
MET528[A]
3.506
MET343[B]
3.685
LEU346[B]
3.452
LEU349[B]
4.488
ALA350[B]
3.634
GLU353[B]
2.490
LEU384[B]
4.203
LEU387[B]
3.439
MET388[B]
3.393
LEU391[B]
3.489
ARG394[B]
2.891
PHE404[B]
3.726
MET421[B]
3.345
ILE424[B]
4.793
LEU428[B]
4.354
GLY521[B]
3.704
HIS524[B]
3.558
LEU525[B]
3.423
MET528[B]
4.108
|
|||||
| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with estradiol | PDB:3UUD | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [23] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSO or .CSO2 or .CSO3 or :3CSO;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:518 or .A:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532 or .A:547 or .A:516 or .B:336 or .B:337 or .B:338 or .B:339 or .B:342 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:413 or .B:414 or .B:415 or .B:416 or .B:418 or .B:419 or .B:456 or .B:457 or .B:515 or .B:547; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL376[A]
4.922
HIS377[A]
2.993
LEU378[A]
3.351
LEU379[A]
3.177
GLU380[A]
1.322
ALA382[A]
1.327
TRP383[A]
3.654
GLU385[A]
4.133
SER456[A]
4.277
GLY457[A]
3.725
THR460[A]
3.936
SER518[A]
4.999
TYR526[A]
2.948
SER527[A]
3.404
MET528[A]
3.380
LYS529[A]
1.324
LYS531[A]
1.299
ASN532[A]
3.151
HIS547[A]
3.653
HIS516[A]
4.109
PRO336[B]
4.483
PHE337[B]
3.476
SER338[B]
4.277
GLU339[B]
3.353
MET342[B]
4.137
VAL376[B]
4.870
HIS377[B]
2.983
LEU378[B]
3.339
LEU379[B]
3.211
GLU380[B]
1.331
ALA382[B]
1.333
TRP383[B]
3.643
GLU385[B]
4.177
ASN413[B]
4.060
GLN414[B]
3.089
GLY415[B]
3.088
LYS416[B]
1.334
VAL418[B]
1.328
GLU419[B]
4.234
SER456[B]
3.381
GLY457[B]
3.636
ARG515[B]
3.709
HIS547[B]
3.538
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Bisphenol A | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-A | PDB:3UU7 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [23] |
| PDB Sequence |
> Chain A
LALSLTADQM 315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLEAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFKSLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHRL> 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 YSMKKNVVPL536 SDLLLEMLDA546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2OH or .2OH2 or .2OH3 or :32OH;style chemicals stick;color identity;select .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:421 or .A:424 or .A:425 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:383 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: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
|
LEU346[A]
3.357
THR347[A]
3.736
LEU349[A]
4.656
ALA350[A]
3.250
GLU353[A]
2.976
TRP383[A]
4.538
LEU384[A]
3.979
LEU387[A]
3.848
MET388[A]
4.647
LEU391[A]
4.033
ARG394[A]
3.633
PHE404[A]
4.197
MET421[A]
3.151
ILE424[A]
3.358
PHE425[A]
4.080
GLY521[A]
4.574
HIS524[A]
3.875
LEU525[A]
3.207
MET343[B]
4.633
LEU346[B]
3.468
THR347[B]
3.776
LEU349[B]
4.525
ALA350[B]
3.417
GLU353[B]
3.273
TRP383[B]
4.521
LEU384[B]
4.150
LEU387[B]
3.853
MET388[B]
4.846
LEU391[B]
3.935
ARG394[B]
3.653
PHE404[B]
3.719
MET421[B]
3.401
ILE424[B]
3.032
GLY521[B]
4.159
HIS524[B]
3.013
LEU525[B]
4.533
|
|||||
| Ligand Name: LY-117018 | Ligand Info | |||||
| Structure Description | Estrogen receptor alpha ligand-binding domain in complex with a SERM | PDB:2R6Y | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [24] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPSM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTL 372 HDQVHLLESA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR412 NQGKSVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFL462 SSTLKSLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMVPLY537 DLLLEMLDAH547 RL
|
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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 .LLC or .LLC2 or .LLC3 or :3LLC;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:536 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.117
LEU346
3.427
THR347
3.550
LEU349
4.237
ALA350
3.456
ASP351
2.756
GLU353
2.501
LEU354
4.333
TRP383
3.731
LEU384
4.183
LEU387
3.489
MET388
3.983
LEU391
3.844
|
|||||
| Ligand Name: D-cysteine | Ligand Info | |||||
| Structure Description | Helix-stabilized cyclic peptides as selective inhibitors of steroid receptor-coactivator interactions | PDB:1PCG | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [25] |
| 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
|
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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 .DCY or .DCY2 or .DCY3 or :3DCY;style chemicals stick;color identity;select .A:376 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: L-aspartic acid | Ligand Info | |||||
| Structure Description | Crystal structure of estrogen receptor alpha in complex with a stabilized peptide antagonist | PDB:5GS4 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [26] |
| 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 .IAS or .IAS2 or .IAS3 or :3IAS;style chemicals stick;color identity;select .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Sinefungin | Ligand Info | |||||
| Structure Description | Set7/9-ER-Sinefungin complex | PDB:3CBP | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [27] |
| PDB Sequence |
KRSK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SFG or .SFG2 or .SFG3 or :3SFG;style chemicals stick;color identity;select .B:302; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Cys-42-tethered stabilizer 12 of 14-3-3(sigma)/ERa PPI | PDB:7BAA | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | Yes | [28] |
| PDB Sequence |
FPAV
|
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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 .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol | Ligand Info | |||||
| Structure Description | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa | PDB:6DFN | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [29] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTSHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFTLKS 468 LEEKDHIHRV478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS 518 NKGMEHLYSM528 VVPSYDLLLE542 MLDA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G9J or .G9J2 or .G9J3 or :3G9J;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:533 or .A:534 or .A:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.059
LEU346
3.403
THR347
3.391
LEU349
3.994
ALA350
3.487
ASP351
4.340
GLU353
2.517
TRP383
3.979
LEU384
4.356
LEU387
3.504
MET388
3.848
LEU391
3.870
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol | Ligand Info | |||||
| Structure Description | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab | PDB:6DF6 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [29] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTSHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFSTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MVVPSYDLLL541 EMLDA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G8Y or .G8Y2 or .G8Y3 or :3G8Y;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:533 or .A:534 or .A:535 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.833
LEU346
3.514
THR347
3.563
LEU349
4.378
ALA350
3.665
ASP351
2.986
GLU353
2.526
LEU354
4.181
TRP383
3.797
LEU384
4.152
LEU387
3.458
MET388
3.497
LEU391
3.423
|
|||||
| Ligand Name: (S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol | Ligand Info | |||||
| Structure Description | Crystal structure of GDC-0927 bound to estrogen receptor alpha | PDB:6PFM | ||||
| Method | X-ray diffraction | Resolution | 2.84 Å | Mutation | Yes | [30] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTSHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTTLKSLE 470 EKDHIHRVLD480 KITDTLIHLM490 AKAGLTLQQQ500 HQRLAQLLLI510 LSHIRHMSNK 520 GMEHLYSMKC530 KNVVPSYDLL540 LEMLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OGJ or .OGJ2 or .OGJ3 or :3OGJ;style chemicals stick;color identity;select .D:343 or .D:346 or .D:347 or .D:349 or .D:350 or .D:351 or .D:353 or .D:354 or .D:383 or .D:384 or .D:387 or .D:388 or .D:391 or .D:394 or .D:404 or .D:421 or .D:424 or .D:425 or .D:428 or .D:521 or .D:522 or .D:524 or .D:525 or .D:528; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
2.286
LEU346
2.422
THR347
2.486
LEU349
2.349
ALA350
2.904
ASP351
2.613
GLU353
2.631
LEU354
2.171
TRP383
2.112
LEU384
2.450
LEU387
2.727
MET388
2.639
|
|||||
| Ligand Name: (E)-3-[4-[[3-(4-Fluoranyl-2-Methyl-Phenyl)-7-Oxidanyl-2-Oxidanylidene-Chromen-4-Yl]methyl]phenyl]prop-2-Enoic Acid | Ligand Info | |||||
| Structure Description | Oxyphenylpropenoic acids as Oral Selective Estrogen Receptor Down- Regulators. | PDB:5AK2 | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | Yes | [31] |
| PDB Sequence |
GSHMALSLTA
312 DQMVSALLDA322 EPPILYSESM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTL 372 HDQVHLLESA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR412 NQGKSVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTSL469 EEKDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMV 534 PSYDLLLEML544 DAHRLHAP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .85Z or .85Z2 or .85Z3 or :385Z;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:524 or .A:525 or .A:534 or .A:535; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.707
LEU346
3.867
THR347
3.301
LEU349
3.991
ALA350
3.493
ASP351
2.989
GLU353
2.432
LEU354
4.555
TRP383
4.091
LEU384
4.149
LEU387
3.693
MET388
3.097
LEU391
3.494
|
|||||
| Ligand Name: (9beta,11beta,17beta)-11-{4-[2-(Dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with RU39411 | PDB:7UJO | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [1] |
| PDB Sequence |
SLTADQMVSA
318 LLDAEPPILY328 SEYDPTRPFS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLES381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQGKSVEGM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF461 LSSTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKSK531 NVVPSYDLLL541 EMLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYM or .QYM2 or .QYM3 or :3QYM;style chemicals stick;color identity;select .B:343 or .B:346 or .B:347 or .B:349 or .B:350 or .B:351 or .B:353 or .B:354 or .B:383 or .B:384 or .B:387 or .B:388 or .B:391 or .B:394 or .B:404 or .B:418 or .B:419 or .B:420 or .B:421 or .B:424 or .B:428 or .B:521 or .B:524 or .B:525 or .B:532 or .B:533 or .B:534 or .B:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.668
LEU346
3.741
THR347
3.512
LEU349
4.239
ALA350
3.448
ASP351
2.505
GLU353
2.830
LEU354
3.884
TRP383
3.366
LEU384
4.062
LEU387
3.862
MET388
3.803
LEU391
3.920
ARG394
2.746
|
|||||
| Ligand Name: 11beta-(4-(2-(Dimethylamino)ethoxy)phenyl)estra-1,3,5(10)-triene-3,17beta-diol | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with RU39411 | PDB:7UJ7 | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | Yes | [1] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEEASMMG344 LLTNLADREL354 VHMINWAKRV364 PGFVDLTLHD 374 QVHLLESAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ414 GKEGMVEIFD 426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL466 KSLEEKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 LSDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NYU or .NYU2 or .NYU3 or :3NYU;style chemicals stick;color identity;select .D:343 or .D:346 or .D:347 or .D:349 or .D:350 or .D:351 or .D:353 or .D:354 or .D:383 or .D:384 or .D:387 or .D:388 or .D:391 or .D:394 or .D:404 or .D:421 or .D:424 or .D:428 or .D:521 or .D:524 or .D:525 or .D:536 or .D:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.771
LEU346
3.897
THR347
3.751
LEU349
4.347
ALA350
3.526
ASP351
2.614
GLU353
2.422
LEU354
4.225
TRP383
3.429
LEU384
3.852
LEU387
3.840
MET388
3.924
|
|||||
| 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 | |||||
| Structure Description | Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224. | PDB:6CHZ | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | Yes | [32] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F3D or .F3D2 or .F3D3 or :3F3D;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:533 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol | Ligand Info | |||||
| Structure Description | Estrogen receptor alpha ligand binding domain Y537S mutant in complex with a methylated lasofoxifene derivative that enhances estrogen receptor alpha nuclear resonance time | PDB:7UJY | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 SAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKMVEI 424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFLSS464 TLKSLEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKPLSDL539 LLEMLDAHRL549 H
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RL4 or .RL42 or .RL43 or :3RL4;style chemicals stick;color identity;select .B:343 or .B:346 or .B:347 or .B:349 or .B:350 or .B:351 or .B:353 or .B:354 or .B:383 or .B:384 or .B:387 or .B:388 or .B:391 or .B:394 or .B:404 or .B:421 or .B:428 or .B:521 or .B:524 or .B:525 or .B:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.834
LEU346
3.632
THR347
3.862
LEU349
3.968
ALA350
3.542
ASP351
2.746
GLU353
2.446
LEU354
4.255
TRP383
3.421
LEU384
3.770
LEU387
3.820
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Methylated Lasofoxifene Derivative with Selective Estrogen Receptor Degrader Properties | PDB:7UJF | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 SAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFT465 LKSLEEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKSKNVVP535 SYDLLLEMLD545 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 .R3V or .R3V2 or .R3V3 or :3R3V;style chemicals stick;color identity;select .B:343 or .B:346 or .B:347 or .B:349 or .B:350 or .B:351 or .B:353 or .B:354 or .B:383 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:425 or .B:428 or .B:521 or .B:524 or .B:525 or .B:532 or .B:533 or .B:534 or .B:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.825
LEU346
3.528
THR347
3.787
LEU349
4.094
ALA350
3.613
ASP351
2.849
GLU353
2.544
LEU354
3.547
TRP383
3.524
LEU384
3.810
LEU387
3.634
MET388
3.801
LEU391
3.796
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-[(3aR,4S,7S,7aS)-2-(carboxymethyl)-1,3-dioxooctahydro-4H-4,7-epoxyisoindol-4-yl]-L-alanine | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with SRC2 Stapled Peptide 41A and Estradiol | PDB:6PIT | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [33] |
| PDB Sequence |
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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LOU or .LOU2 or .LOU3 or :3LOU;style chemicals stick;color identity;select .B:355 or .B:358 or .B:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (S)-2-Amino-2-methylhexanoic acid | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P4 and Estradiol | PDB:5DXE | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [34] |
| 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 .MK8 or .MK82 or .MK83 or :3MK8;style chemicals stick;color identity;select .A:358 or .A:538 or .A:539 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: S-Methylthiocysteine | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P4 and Estradiol | PDB:5DXE | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [34] |
| 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 .SCH or .SCH2 or .SCH3 or :3SCH;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:518 or .A:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532 or .A:547; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE337
3.764
SER338
4.316
GLU339
3.249
MET342
4.035
VAL376
4.880
HIS377
2.997
LEU378
3.386
LEU379
3.170
GLU380
1.335
ALA382
1.327
TRP383
3.586
GLU385
4.145
ASN413
4.302
GLN414
3.107
GLY415
2.988
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (s)-2-Amino-2-methylhept-6-enoic acid | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P5 | PDB:5DXG | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | Yes | [34] |
| 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 .MH8 or .MH82 or .MH83 or :3MH8;style chemicals stick;color identity;select .A:354 or .A:355 or .A:358 or .A:538 or .A:539 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4R)-2,4-dimethyl-L-norleucine | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P1 and Estradiol | PDB:5DXB | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [34] |
| PDB Sequence |
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
|
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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 .66D or .66D2 or .66D3 or :366D;style chemicals stick;color identity;select .A:358 or .A:362 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (4s)-2,4-Dimethyl-l-norleucine | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P3 and Estradiol | PDB:5DX3 | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [34] |
| PDB Sequence |
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
|
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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 .5GM or .5GM2 or .5GM3 or :35GM;style chemicals stick;color identity;select .A:538 or .A:539 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2-chloro-4-((4-hydroxybenzyl)amino)-5-phenylthieno[2,3-d]pyrimidin-6-ol and GRIP Peptide | PDB:7T2X | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [35] |
| PDB Sequence |
LTADQMVSAL
319 LDAEPPILYS329 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV368 DLTLHDQVHL 378 LECAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGMVE423 IFDMLLATSS 433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTLEE471 KDHIHRVLDK481 ITDTLIHLMA 491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG521 MEHLYSMKLS537 DLLLEMLDAH 547
|
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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 .EMY or .EMY2 or .EMY3 or :3EMY;style chemicals stick;color identity;select .A:343 or .A:346 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:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.208
LEU346
3.890
LEU349
3.308
ALA350
3.696
GLU353
2.572
TRP383
3.696
LEU384
3.911
LEU387
4.065
MET388
4.346
LEU391
3.794
ARG394
3.978
|
|||||
| Ligand Name: (2E)-3-(4-{[(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-23 | PDB:7RS2 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [10] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7I5 or .7I52 or .7I53 or :37I5;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:534; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.557
LEU346
3.605
THR347
3.116
LEU349
4.161
ALA350
3.395
ASP351
4.620
GLU353
2.313
TRP383
3.474
LEU384
3.680
LEU387
3.485
MET388
3.388
LEU391
3.906
|
|||||
| Ligand Name: 2-Methoxyphenyl (1s,2r,4s)-5,6-Bis(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Methoxy-substituted OBHS derivative | PDB:4ZNV | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [3] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVVP535 LSDLLLEMLD545 AHRLHAP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4Q7 or .4Q72 or .4Q73 or :34Q7;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:530 or .A:540 or .A:544; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.613
LEU346
3.745
THR347
3.740
LEU349
4.303
ALA350
3.693
GLU353
2.478
TRP383
4.219
LEU384
4.222
LEU387
3.489
MET388
3.254
LEU391
3.830
ARG394
3.105
PHE404
3.427
VAL418
3.712
|
|||||
| Ligand Name: 3-Fluorophenyl (1s,2r,4s)-5,6-Bis(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 3-Fluoro-substituted OBHS derivative | PDB:4ZNS | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | Yes | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYPFSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ECAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKCVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFLKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 KNVVPLSDLL540 LEMLDAHRLH550 A
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OFB or .OFB2 or .OFB3 or :3OFB;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.057
LEU346
3.898
THR347
3.521
LEU349
4.583
ALA350
3.659
GLU353
2.416
TRP383
4.506
LEU384
4.369
LEU387
3.629
MET388
3.306
LEU391
3.857
ARG394
3.138
PHE404
3.637
VAL418
3.740
|
|||||
| Ligand Name: 3-Bromophenyl (1s,2r,4s)-5,6-Bis(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 3-Bromo-substituted OBHS derivative | PDB:4ZNT | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LECAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKCV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 KCNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OBB or .OBB2 or .OBB3 or :3OBB;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.340
LEU346
3.697
THR347
3.238
LEU349
4.555
ALA350
3.542
GLU353
2.379
TRP383
4.631
LEU384
4.442
LEU387
3.622
MET388
3.001
LEU391
3.806
ARG394
3.150
PHE404
3.689
VAL418
3.701
|
|||||
| Ligand Name: 2-Fluorophenyl (1s,2r,4s)-5,6-Bis(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Fluoro-substituted OBHS derivative | PDB:4ZNH | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHRLHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OBC or .OBC2 or .OBC3 or :3OBC;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:520 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
2.902
LEU346
3.698
THR347
3.665
LEU349
4.440
ALA350
3.549
GLU353
2.436
TRP383
4.210
LEU384
4.094
LEU387
3.354
MET388
3.470
LEU391
3.861
ARG394
3.008
PHE404
3.565
VAL418
3.536
|
|||||
| Ligand Name: 4-Bromophenyl (1s,2r,4s)-5,6-Bis(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 4-Bromo-substituted OBHS derivative | PDB:4ZNW | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | Yes | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYKDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 RLHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OBM or .OBM2 or .OBM3 or :3OBM;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:530 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.072
LEU346
3.582
THR347
3.161
LEU349
4.520
ALA350
3.548
GLU353
2.404
TRP383
4.716
LEU384
4.484
LEU387
3.416
MET388
3.292
LEU391
3.858
ARG394
3.533
PHE404
3.526
VAL418
3.643
|
|||||
| Ligand Name: 2-Methylphenyl (1s,2r,4s)-5,6-Bis(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Methyl-substituted OBHS derivative | PDB:4ZNU | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTTLKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMV533 VPLSDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4Q9 or .4Q92 or .4Q93 or :34Q9;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:520 or .A:521 or .A:524 or .A:525 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.499
LEU346
3.736
THR347
2.863
LEU349
4.201
ALA350
3.639
GLU353
2.512
TRP383
4.547
LEU384
4.229
LEU387
3.165
MET388
3.427
LEU391
3.771
ARG394
3.284
PHE404
3.558
|
|||||
| Ligand Name: 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain complexed with Burned Meat Compound 4-OH-PhIP | PDB:2QSE | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [18] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSERPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LECAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNCVEGM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF461 LSSTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKCK531 NVVPLSDLLL541 EMLDAHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1HP or .1HP2 or .1HP3 or :31HP;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: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
|
||||||
| Ligand Name: (17beta)-17-{(E)-2-[2-(Trifluoromethyl)phenyl]vinyl}estra-1(10),2,4-Triene-3,17-Diol | Ligand Info | |||||
| Structure Description | Crystal structure of the ER alpha ligand binding domain with the agonist ortho-trifluoromethylphenylvinyl estradiol | PDB:2P15 | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [36] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYRPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC 417 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFLSSTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKCKNVVPLS537 DLLLEMLDAH547 RL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EZT or .EZT2 or .EZT3 or :3EZT;style chemicals stick;color identity;select .A:342 or .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:402 or .A:404 or .A:410 or .A:418 or .A:421 or .A:424 or .A:425 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
|
MET342
3.974
MET343
3.507
LEU346
3.474
THR347
4.606
LEU349
4.169
ALA350
3.967
GLU353
2.466
LEU384
3.992
LEU387
3.621
MET388
3.684
LEU391
4.001
ARG394
3.064
|
|||||
| Ligand Name: Dimethyl (1r,4s)-5,6-Bis(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hepta-2,5-Diene-2,3-Dicarboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with an Oxabicyclic Derivative Compound | PDB:2QR9 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [18] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYRPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC 417 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFLSSTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKCKNVVPLS537 DLLLEMLDAH547 RL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HZ3 or .HZ32 or .HZ33 or :3HZ3;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:402 or .A:404 or .A:418 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.613
LEU346
4.005
THR347
2.912
LEU349
4.561
ALA350
3.357
GLU353
2.486
TRP383
4.247
LEU384
3.953
LEU387
3.683
MET388
3.470
LEU391
3.147
ARG394
3.516
LEU402
4.502
|
|||||
| Ligand Name: 4-[1-Benzyl-7-(trifluoromethyl)-1h-indazol-3-yl]benzene-1,3-diol | Ligand Info | |||||
| Structure Description | Estrogen Receptor | PDB:3OS8 | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [17] |
| PDB Sequence |
> Chain A
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 > Chain C SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDSM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTR 372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR412 NQGKCVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFL462 SSTLKSLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPSYDLLLE542 MLDA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KN0 or .KN02 or .KN03 or :3KN0;style chemicals stick;color identity;select .A:342 or .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:521 or .A:522 or .A:524 or .A:525 or .A:533 or .C:343 or .C:346 or .C:347 or .C:349 or .C:350 or .C:353 or .C:383 or .C:384 or .C:387 or .C:388 or .C:391 or .C:394 or .C:404 or .C:421 or .C:424 or .C:428 or .C:521 or .C:522 or .C:524 or .C:525 or .C:533; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET342[A]
4.364
MET343[A]
3.603
LEU346[A]
3.456
THR347[A]
4.305
LEU349[A]
4.211
ALA350[A]
4.215
GLU353[A]
2.480
LEU384[A]
4.341
LEU387[A]
3.435
MET388[A]
3.592
LEU391[A]
3.258
ARG394[A]
3.035
PHE404[A]
3.570
MET421[A]
3.423
ILE424[A]
3.409
PHE425[A]
3.942
LEU428[A]
4.232
GLY521[A]
3.275
MET522[A]
4.807
HIS524[A]
3.745
LEU525[A]
3.683
VAL533[A]
4.969
MET343[C]
3.586
LEU346[C]
3.578
THR347[C]
3.467
LEU349[C]
4.263
ALA350[C]
3.296
GLU353[C]
2.529
TRP383[C]
3.754
LEU384[C]
3.851
LEU387[C]
3.633
MET388[C]
4.139
LEU391[C]
3.740
ARG394[C]
2.958
PHE404[C]
3.799
MET421[C]
3.654
ILE424[C]
3.323
LEU428[C]
3.411
GLY521[C]
3.334
MET522[C]
4.765
HIS524[C]
3.900
LEU525[C]
3.786
VAL533[C]
3.040
|
|||||
| Ligand Name: (9beta,11alpha,13alpha,14beta,17alpha)-11-(Methoxymethyl)estra-1(10),2,4-Triene-3,17-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed to an Ether Estradiol Compound | PDB:2QGT | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [18] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKCK531 NVVPLSDLLL541 EMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EED or .EED2 or .EED3 or :3EED;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:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.544
LEU346
3.289
THR347
3.456
LEU349
4.092
ALA350
3.664
GLU353
2.438
TRP383
3.747
LEU384
4.195
LEU387
3.809
MET388
3.724
LEU391
3.832
|
|||||
| Ligand Name: 4-[(Dimesitylboryl)(2,2,2-Trifluoroethyl)amino]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of Estrogen Receptor alpha Complexed to a B-N Substituted Ligand | PDB:2Q6J | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [37] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTSSTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKCKNVVPLS537 DLLLEMLDAH547 RL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A48 or .A482 or .A483 or :3A48;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.157
LEU346
3.291
THR347
3.660
LEU349
4.912
ALA350
3.526
GLU353
3.479
TRP383
4.213
LEU384
2.406
LEU387
4.152
MET388
4.138
LEU391
3.736
ARG394
3.866
PHE404
2.997
|
|||||
| Ligand Name: Diethyl (1r,2s,3r,4s)-5,6-Bis(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2,3-Dicarboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with an Oxabicyclic diarylethylene Compound | PDB:2QH6 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [18] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVPL536 SDLLLEMLDA546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ODE or .ODE2 or .ODE3 or :3ODE;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:402 or .A:404 or .A:418 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.258
LEU346
3.263
THR347
3.117
LEU349
3.911
ALA350
3.955
GLU353
2.351
TRP383
4.395
LEU384
3.612
LEU387
3.807
MET388
3.734
LEU391
4.216
ARG394
3.637
LEU402
3.701
|
|||||
| Ligand Name: (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 | PDB:7RS7 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | Yes | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .73I or .73I2 or .73I3 or :373I;style chemicals stick;color identity;select .A:342 or .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:415 or .A:418 or .A:421 or .A:424 or .A:428 or .A:517 or .A:518 or .A:520 or .A:521 or .A:522 or .A:524 or .A:525 or .A:533 or .A:534; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET342
4.680
MET343
2.912
LEU346
2.636
THR347
1.459
LEU349
4.202
ALA350
4.327
GLU353
2.422
TRP383
4.977
LEU384
3.256
LEU387
3.634
MET388
3.032
LEU391
3.813
ARG394
3.019
PHE404
3.619
|
|||||
| Ligand Name: Cysteine-S-Acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 | PDB:7RS7 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | Yes | [10] |
| 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
|
|||||
|
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: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
|
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
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-21 | PDB:7RS1 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7Q5 or .7Q52 or .7Q53 or :37Q5;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:520 or .A:521 or .A:522 or .A:523 or .A:524 or .A:525 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
3.698
LEU346
3.680
THR347
3.097
LEU349
4.161
ALA350
3.340
ASP351
4.561
GLU353
2.450
TRP383
3.265
LEU384
3.585
LEU387
3.403
MET388
3.778
LEU391
3.820
ARG394
3.002
PHE404
3.797
VAL418
4.001
|
|||||
| Ligand Name: (1r,2s,4r)-N-(4-Chlorophenyl)-N-Ethyl-5,6-Bis(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-chlorobenzyl OBHS-N derivative | PDB:5KCT | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [38] |
| PDB Sequence |
KNSLALSLTA
312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGKCVEGMV422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OB7 or .OB72 or .OB73 or :3OB7;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:402 or .A:404 or .A:418 or .A:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.432
LEU346
3.561
THR347
3.270
LEU349
4.439
ALA350
3.407
GLU353
2.515
TRP383
4.438
LEU384
4.407
LEU387
3.803
MET388
3.220
LEU391
4.242
ARG394
3.183
LEU402
4.800
PHE404
3.757
|
|||||
| Ligand Name: (1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-16 | PDB:7RS8 | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [10] |
| PDB Sequence |
> Chain A
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> Chain D LALSLTADQM 315 VSALLDAEPP325 ILYSEYDPTS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 SHDQVHLLEC381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RMVEIFDMLL 429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFKSLEEKDH474 IHRVLDKITD 484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH524 LYSMVVPSYD 538 LLLEMLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EI or .7EI2 or .7EI3 or :37EI;style chemicals stick;color identity;select .A:339 or .A:342 or .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:533 or .A:534 or .A:535 or .A:539 or .D:342 or .D:343 or .D:346 or .D:347 or .D:349 or .D:350 or .D:351 or .D:353 or .D:354 or .D:383 or .D:384 or .D:387 or .D:388 or .D:391 or .D:394 or .D:402 or .D:404 or .D:421 or .D:424 or .D:425 or .D:428 or .D:521 or .D:524 or .D:525 or .D:533 or .D:534 or .D:535 or .D:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU339[A]
3.256
MET342[A]
3.340
MET343[A]
3.650
LEU346[A]
3.426
THR347[A]
3.677
LEU349[A]
4.545
ALA350[A]
3.365
ASP351[A]
2.715
GLU353[A]
2.552
LEU354[A]
4.211
TRP383[A]
3.842
LEU384[A]
3.413
LEU387[A]
3.450
MET388[A]
3.365
LEU391[A]
3.957
ARG394[A]
3.072
LEU402[A]
4.421
PHE404[A]
3.753
MET421[A]
3.246
ILE424[A]
3.428
PHE425[A]
2.903
LEU428[A]
3.511
GLY521[A]
3.631
HIS524[A]
3.221
LEU525[A]
3.598
VAL533[A]
3.495
VAL534[A]
4.037
PRO535[A]
3.581
LEU539[A]
3.932
MET342[D]
3.430
MET343[D]
3.444
LEU346[D]
4.300
THR347[D]
3.700
LEU349[D]
4.653
ALA350[D]
3.438
ASP351[D]
2.664
GLU353[D]
2.592
LEU354[D]
3.759
TRP383[D]
3.999
LEU384[D]
3.421
LEU387[D]
3.330
MET388[D]
3.490
LEU391[D]
3.931
ARG394[D]
2.901
LEU402[D]
4.503
PHE404[D]
3.743
MET421[D]
3.601
ILE424[D]
3.394
PHE425[D]
2.989
LEU428[D]
3.797
GLY521[D]
4.038
HIS524[D]
3.166
LEU525[D]
3.690
VAL533[D]
3.155
VAL534[D]
4.229
PRO535[D]
3.819
LEU539[D]
3.809
|
|||||
| Ligand Name: (1R,2S,4R,5R,6R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-(4-propoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-18 | PDB:7RS0 | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7I9 or .7I92 or .7I93 or :37I9;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:521 or .A:524 or .A:525 or .A:533 or .A:534; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.016
LEU346
4.094
THR347
3.092
LEU349
4.262
ALA350
3.199
ASP351
3.282
GLU353
2.560
LEU354
4.126
TRP383
3.412
LEU384
3.818
LEU387
3.255
|
|||||
| Ligand Name: (1S,2R,4S)-N-[4-(benzyloxy)phenyl]-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-25 | PDB:7RS9 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7OI or .7OI2 or .7OI3 or :37OI;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:418 or .A:419 or .A:420 or .A:421 or .A:422 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:533; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.466
LEU346
3.565
THR347
3.318
LEU349
4.242
ALA350
3.518
ASP351
4.937
GLU353
2.504
TRP383
4.145
LEU384
4.015
LEU387
3.498
MET388
3.307
LEU391
3.913
ARG394
2.910
LEU402
4.785
PHE404
4.086
|
|||||
| Ligand Name: (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-19 | PDB:7RRX | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | Yes | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7AI or .7AI2 or .7AI3 or :37AI;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:418 or .A:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:523 or .A:524 or .A:525 or .A:527 or .A:533; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.918
LEU346
3.758
THR347
3.276
LEU349
4.285
ALA350
3.384
ASP351
4.685
GLU353
2.530
TRP383
4.000
LEU384
4.012
LEU387
3.684
MET388
2.732
LEU391
4.211
ARG394
3.133
LEU402
3.923
PHE404
3.715
|
|||||
| Ligand Name: (1s,2r,4s)-N-(4-Chlorophenyl)-5,6-Bis(4-Hydroxyphenyl)-N-(2,2,2-Trifluoroethyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl 4-chlorobenzyl OBHS-N derivative | PDB:5KD9 | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | Yes | [38] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCKNV533 VPLSDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OBT or .OBT2 or .OBT3 or :3OBT;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:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.789
LEU346
3.703
THR347
3.043
LEU349
4.529
ALA350
3.499
GLU353
2.538
TRP383
4.590
LEU384
4.451
LEU387
3.526
MET388
3.629
LEU391
3.981
|
|||||
| Ligand Name: 4-[(1S,2S,5S)-5-(Hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-EN-2-YL]phenol | Ligand Info | |||||
| Structure Description | Human estrogen receptor alpha ligand-binding domain in complex with OBCP-1M and a glucocorticoid receptor interacting protein 1 NR box II peptide | PDB:2B1V | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [39] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .458 or .4582 or .4583 or :3458;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:421 or .A:424 or .A:425 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
3.739
LEU346
3.819
THR347
4.550
LEU349
4.529
ALA350
4.081
GLU353
2.486
TRP383
4.391
LEU384
3.431
LEU387
3.756
MET388
4.129
|
|||||
| Ligand Name: (1s,2r,4s)-5,6-Bis(4-Hydroxyphenyl)-N-Methyl-N-Phenyl-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl Substituted OBHS-N derivative | PDB:5KCD | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [38] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OB2 or .OB22 or .OB23 or :3OB2;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.690
LEU346
3.491
THR347
3.073
LEU349
4.405
ALA350
3.659
GLU353
2.471
TRP383
4.366
LEU384
4.215
LEU387
3.511
MET388
3.110
LEU391
3.889
ARG394
3.155
PHE404
3.541
VAL418
3.600
|
|||||
| Ligand Name: (1S,2R,4S,5R,6S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 | PDB:7RRZ | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .77I or .77I2 or .77I3 or :377I;style chemicals stick;color identity;select .A:339 or .A:342 or .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:417 or .A:418 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:534 or .A:535 or .A:536 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU339
4.056
MET342
3.229
MET343
3.634
LEU346
3.640
THR347
3.653
LEU349
4.356
ALA350
3.418
ASP351
2.396
GLU353
2.334
TRP383
3.882
LEU384
4.026
LEU387
3.740
MET388
3.885
LEU391
3.908
|
|||||
| Ligand Name: (1S,2R,4S)-6-[4-(benzyloxy)phenyl]-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-29 | PDB:7RS3 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | Yes | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7OR or .7OR2 or .7OR3 or :37OR;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:533 or .A:534 or .A:535 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.972
LEU346
3.434
THR347
3.526
LEU349
4.292
ALA350
3.453
ASP351
3.517
GLU353
2.379
LEU354
3.712
TRP383
3.781
LEU384
3.900
LEU387
3.436
MET388
3.628
LEU391
3.576
ARG394
3.322
PHE404
3.532
VAL418
3.762
|
|||||
| Ligand Name: (1s,2r,4s)-N-(2-Chlorophenyl)-5,6-Bis(4-Hydroxyphenyl)-N-Methyl-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl, 2-chlorobenzyl OBHS-N derivative | PDB:5KCE | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [38] |
| PDB Sequence |
KNSLALSLTA
312 DQMVSALLDA322 EPPILYSEYS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLEC381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQGKCVEGM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGDHIH476 RVLDKITDTL 486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY526 SMKCKNVVPL 536 SDLLLEMLDA546 HRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OB3 or .OB32 or .OB33 or :3OB3;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:418 or .A:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.298
LEU346
3.705
THR347
2.852
LEU349
4.545
ALA350
3.803
GLU353
2.306
LEU384
4.374
LEU387
3.542
MET388
3.223
LEU391
3.811
ARG394
3.276
PHE404
3.644
VAL418
3.743
GLU419
3.131
|
|||||
| Ligand Name: (1s)-5-(4-Hydroxy-3,5-Dimethylphenyl)-2,3-Dihydro-1h-Inden-1-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the ACD-ring estrogen, (S)-5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol | PDB:5TN4 | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7FZ or .7FZ2 or .7FZ3 or :37FZ;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: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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| Ligand Name: cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Oxabicyclic Heptene Sulfonate (OBHS) | PDB:5U2D | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | Yes | [40] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKCKNVVPLS537 DLLLEMLDAH547 RLHAPT
|
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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 .OBH or .OBH2 or .OBH3 or :3OBH;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:530 or .A:540 or .A:544; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.995
LEU346
3.610
THR347
3.484
LEU349
4.412
ALA350
3.465
GLU353
2.576
TRP383
4.081
LEU384
4.026
LEU387
3.331
MET388
3.335
LEU391
3.721
ARG394
3.005
PHE404
3.545
VAL418
3.720
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-20 | PDB:7RRY | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | Yes | [10] |
| 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 .L84 or .L842 or .L843 or :3L84;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 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:419 or .A:420 or .A:421 or .A:424 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:536 or .A:539 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.866
LEU346
3.490
THR347
3.439
LEU349
4.245
ALA350
3.419
ASP351
4.880
GLU353
2.388
LEU354
4.126
TRP383
3.518
LEU384
3.919
LEU387
3.539
MET388
3.621
LEU391
4.021
ARG394
3.114
PHE404
3.667
|
|||||
| Ligand Name: (1S,3aS,5S,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the AC-ring estrogen, (1S,3aS,5S,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol | PDB:5TN5 | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCKNV533 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 .7G0 or .7G02 or .7G03 or :37G0;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: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
|
||||||
| Ligand Name: 4,4'-{[(3s)-3-(2-Hydroxyethyl)cyclohexylidene]methanediyl}diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol | PDB:5DZI | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [3] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCKNV533 VPLSDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5KF or .5KF2 or .5KF3 or :35KF;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.230
LEU346
3.780
THR347
2.899
LEU349
4.249
ALA350
3.439
GLU353
2.570
TRP383
4.273
LEU384
3.956
LEU387
3.531
MET388
4.208
LEU391
4.032
ARG394
3.133
|
|||||
| Ligand Name: 8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with octane-1,8-diyl bis(2,3-bis(4-hydroxyphenyl)pentanoate) | PDB:5TLT | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [20] |
| PDB Sequence |
KNSLALSLTA
312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGKCVEGMV422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ED or .7ED2 or .7ED3 or :37ED;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:419 or .A:420 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.617
LEU346
3.327
THR347
4.184
LEU349
3.986
ALA350
3.455
GLU353
2.479
TRP383
3.807
LEU384
4.019
LEU387
3.629
MET388
4.187
LEU391
4.100
ARG394
2.843
|
|||||
| Ligand Name: (1s,2r,4s)-5,6-Bis(4-Hydroxyphenyl)-N-Phenyl-N-(2,2,2-Trifluoroethyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl OBHS-N derivative | PDB:5KCW | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [38] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVVP535 LSDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OB9 or .OB92 or .OB93 or :3OB9;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:421 or .A:424 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.668
LEU346
3.788
THR347
3.020
LEU349
4.383
ALA350
3.348
GLU353
2.289
TRP383
4.561
LEU384
4.242
LEU387
3.629
MET388
3.686
LEU391
4.015
|
|||||
| Ligand Name: 4,4'-[(2-Chlorophenyl)carbonimidoyl]diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a 2-Chloro-substituted Triaryl-imine analog 4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol | PDB:5DWE | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKCKNVVPL536 SDLLLEMLDA546 HRLHAP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5G5 or .5G52 or .5G53 or :35G5;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.928
LEU346
3.732
THR347
2.707
LEU349
4.424
ALA350
3.387
GLU353
2.575
TRP383
4.628
LEU384
4.186
LEU387
3.703
MET388
4.284
LEU391
4.013
ARG394
3.104
|
|||||
| Ligand Name: dimethyl 2-[(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl]propanedioate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative dimethyl {(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}propanedioate | PDB:5E1C | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [3] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5K8 or .5K82 or .5K83 or :35K8;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.352
LEU346
3.751
THR347
3.029
LEU349
4.317
ALA350
3.522
GLU353
2.472
TRP383
4.216
LEU384
3.905
LEU387
3.349
MET388
4.244
LEU391
3.871
ARG394
3.036
PHE404
3.787
VAL418
4.466
|
|||||
| Ligand Name: 7-{4-[(1s,4s,6r)-6-[(4-Bromophenoxy)sulfonyl]-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-2-En-2-Yl]phenoxy}heptanoic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, 7-(4-((1R,4S,6R)-6-((4-bromophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)heptanoic acid | PDB:5TM8 | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 CPLSDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7K6 or .7K62 or .7K63 or :37K6;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:529 or .A:536 or .A:540 or .A:541 or .A:544; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.853
LEU346
3.564
THR347
3.099
LEU349
4.129
ALA350
3.707
GLU353
2.427
TRP383
4.138
LEU384
4.069
LEU387
3.503
MET388
3.511
LEU391
3.908
ARG394
3.198
PHE404
3.497
VAL418
3.816
GLU419
3.130
GLY420
3.881
|
|||||
| Ligand Name: 4,4'-{[(3s)-3-(4-Hydroxyphenyl)cyclohexylidene]methanediyl}diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol | PDB:5E0W | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTLKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 CLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5KE or .5KE2 or .5KE3 or :35KE;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.702
LEU346
3.673
THR347
2.883
LEU349
4.397
ALA350
3.593
GLU353
2.549
TRP383
4.297
LEU384
3.971
LEU387
3.481
MET388
4.251
LEU391
4.023
ARG394
3.266
PHE404
3.646
|
|||||
| Ligand Name: 4-[(E)-[(4-Fluorophenyl)imino](4-Hydroxyphenyl)methyl]benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Resorcinyl 4-Fluoro-substituted Diaryl-imine analog 4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol | PDB:5DWJ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC 417 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFKDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5J2 or .5J22 or .5J23 or :35J2;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:421 or .A:424 or .A:428 or .A:520 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.620
LEU346
3.488
THR347
2.604
LEU349
4.180
ALA350
3.397
GLU353
2.409
TRP383
4.545
LEU384
4.035
LEU387
3.455
MET388
3.458
LEU391
3.673
|
|||||
| Ligand Name: 4-[(4-hydroxyphenyl)-[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol | PDB:5E0X | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKPLSD538 LLLEMLDAHR548
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5KD or .5KD2 or .5KD3 or :35KD;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:529 or .A:540 or .A:544; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.823
LEU346
3.658
THR347
3.602
LEU349
4.188
ALA350
4.104
GLU353
2.615
TRP383
4.030
LEU384
3.661
LEU387
3.245
MET388
4.094
LEU391
4.021
ARG394
2.963
PHE404
3.540
|
|||||
| Ligand Name: (1s,2r,4s)-N-Ethyl-5,6-Bis(4-Hydroxyphenyl)-N-(Naphthalen-2-Yl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, alpha-naphthyl OBHS-N derivative | PDB:5KCU | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [38] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYPFSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ECAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKCVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFKDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 CKNLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OB8 or .OB82 or .OB83 or :3OB8;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:419 or .A:420 or .A:421 or .A:424 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:527 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.807
LEU346
3.738
THR347
3.192
LEU349
4.714
ALA350
3.597
GLU353
2.339
TRP383
4.789
LEU384
3.989
LEU387
3.497
MET388
3.498
LEU391
3.784
ARG394
3.343
PHE404
3.614
VAL418
4.015
|
|||||
| Ligand Name: 4,4'-{[(3s)-3-Ethylcyclohexylidene]methanediyl}diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-ethylcyclohexylidene]methanediyl}diphenol | PDB:5DY8 | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [3] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVVP535 LSDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5K4 or .5K42 or .5K43 or :35K4;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:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.604
LEU346
3.651
THR347
2.890
LEU349
4.204
ALA350
3.595
GLU353
2.647
TRP383
4.241
LEU384
4.147
LEU387
3.612
MET388
4.392
LEU391
4.302
ARG394
3.206
|
|||||
| Ligand Name: 4,4'-[(1,3-Dihydro-2h-Inden-2-Ylidene)methylene]diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-((1,3-dihydro-2H-inden-2-ylidene)methylene)diphenol | PDB:5TMT | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKCK531 NVVPLSDLLL541 EMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7FJ or .7FJ2 or .7FJ3 or :37FJ;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:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.947
LEU346
3.622
THR347
2.911
LEU349
4.352
ALA350
3.808
GLU353
2.403
TRP383
4.435
LEU384
4.191
LEU387
3.509
MET388
4.309
LEU391
4.321
|
|||||
| Ligand Name: (1r,2s,4r)-N-Ethyl-5,6-Bis(4-Hydroxyphenyl)-N-(4-Methoxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-methoxybenzyl OBHS-N derivative | PDB:5KCF | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | Yes | [38] |
| PDB Sequence |
KNSLALSLTA
312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGKCVEGMV422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCKNV533 VPLSDLLLEM543 LDAHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OB5 or .OB52 or .OB53 or :3OB5;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:402 or .A:404 or .A:418 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.087
LEU346
3.641
THR347
3.151
LEU349
4.444
ALA350
3.523
GLU353
2.562
TRP383
4.640
LEU384
4.515
LEU387
3.753
MET388
3.350
LEU391
4.147
ARG394
3.159
LEU402
4.721
|
|||||
| Ligand Name: 4,4'-(3-Methylthiene-2,5-Diyl)bis(3-Chlorophenol) | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 3-methyl 2,5-diarylthiophene-core ligand 4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol) | PDB:5DRJ | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5EU or .5EU2 or .5EU3 or :35EU;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:418 or .A:419 or .A:420 or .A:421 or .A:424 or .A:428 or .A:521 or .A:522 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
3.936
LEU346
3.220
THR347
4.119
LEU349
3.986
ALA350
3.311
GLU353
2.401
LEU384
4.151
LEU387
3.688
MET388
3.578
LEU391
3.939
ARG394
3.274
PHE404
4.015
|
|||||
| Ligand Name: 3-Methyl-6-phenyl-3h-imidazo[4,5-b]pyridin-2-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-BSC Analog, 3-fluorophenyl (1R,2R,4S)-5-(4-hydroxyphenyl)-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate and 3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine | PDB:5TLP | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EH or .7EH2 or .7EH3 or :37EH;style chemicals stick;color identity;select .A:343 or .A:346 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: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
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-Bromophenyl (1s,2r,4s)-6-{4-[2-(Dimethylamino)ethoxy]phenyl}-5-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-6-(4-(2-(dimethylamino)ethoxy)phenyl)-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | PDB:5TNB | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [41] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTSHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRMVE 423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFLT465 LKSLEEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKVPSYDL539 LLEMLDA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EB or .7EB2 or .7EB3 or :37EB;style chemicals stick;color identity;select .A:342 or .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:410 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:534 or .A:535; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET342
4.134
MET343
3.911
LEU346
3.212
THR347
3.317
LEU349
4.640
ALA350
3.451
ASP351
2.749
GLU353
2.468
LEU354
4.419
TRP383
4.093
LEU384
4.286
LEU387
3.668
MET388
3.927
LEU391
4.071
ARG394
3.411
|
|||||
| Ligand Name: (1s,1's,3a's,7a's)-7a'-Methyl-1',2,2',3,3',3a',4',6',7',7a'-Decahydro-1,5'-Spirobi[indene]-1',5-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Spiro BC-estradiol, (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol | PDB:5TN6 | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7G1 or .7G12 or .7G13 or :37G1;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: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
|
||||||
| Ligand Name: 4-Hydroxyphenyl (1s,2s,4s,7s)-5,6-Bis(4-Hydroxy-2-Methylphenyl)-7-Thiabicyclo[2.2.1]hept-5-Ene-2-Sulfonate 7-Oxide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a para-Hydroxyl-substituted, Sulfoxide-bridged Oxabicyclic Heptene Sulfonate (SOBHS)-2 Analog 4-hydroxyphenyl (1S,2S,4S,5S,6R,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]heptane-2-sulfonate 7-oxide | PDB:5DUE | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFLKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCKNV533 VPLSDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5FY or .5FY2 or .5FY3 or :35FY;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.698
LEU346
3.699
THR347
2.828
LEU349
3.607
ALA350
3.650
GLU353
2.282
TRP383
4.751
LEU384
3.383
LEU387
4.084
MET388
2.846
LEU391
3.814
ARG394
4.160
PHE404
3.622
VAL418
3.061
|
|||||
| Ligand Name: (8R,9S,13S,14S,17S)-13-methyl-17-(N-methylanilino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Methyl(phenyl)amino-substituted Estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(methyl(phenyl)amino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol | PDB:5KRO | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [20] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYRPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LECAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKCV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTKDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 CKNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WW or .6WW2 or .6WW3 or :36WW;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
|
||||||
| Ligand Name: 3,4-Bis(4-Hydroxyphenyl)-2,5-Dihydro-1h-1lambda~6~-Thiophene-1,1-Dione | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 3,4-bis(4-hydroxyphenyl)thiophene 1,1-dioxide | PDB:5TLX | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7G5 or .7G52 or .7G53 or :37G5;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:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.179
LEU346
3.678
THR347
3.006
LEU349
4.663
ALA350
3.478
GLU353
2.126
TRP383
4.561
LEU384
4.045
LEU387
3.243
MET388
3.445
LEU391
3.585
|
|||||
| Ligand Name: 4,4'-({4-[2-(4-Fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol | PDB:5E15 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [3] |
| PDB Sequence |
KNSLALSLTA
312 DQMVSALLDA322 EPPILYSEYS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLEC381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQMVEIFDM 427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VKDHIHRVLD480 KITDTLIHLM 490 AKAGLTLQQQ500 HQRLAQLLLI510 LSHIRHMSNK520 GMEHLYSMKC530 KNVVPLSDLL 540 LEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5KA or .5KA2 or .5KA3 or :35KA;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:421 or .A:424 or .A:425 or .A:428 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.672
LEU346
3.663
THR347
2.928
LEU349
4.275
ALA350
3.646
GLU353
2.375
TRP383
4.760
LEU384
4.354
LEU387
3.364
MET388
4.252
LEU391
4.053
|
|||||
| Ligand Name: 4,4'-{2-[3-(Phenylamino)phenyl]prop-1-Ene-1,1-Diyl}diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a phenylamino-substituted, methyl, triaryl-ethylene derivative 4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol | PDB:5DL4 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [3] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCKNV533 VPLSDLLLEM543 LDAHRLH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5C4 or .5C42 or .5C43 or :35C4;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:419 or .A:420 or .A:421 or .A:424 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.693
LEU346
3.797
THR347
3.022
LEU349
4.461
ALA350
3.526
GLU353
2.702
TRP383
4.328
LEU384
3.975
LEU387
3.423
MET388
4.117
LEU391
3.795
ARG394
3.129
PHE404
3.694
|
|||||
| Ligand Name: 4-[(1R,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol | Ligand Info | |||||
| Structure Description | Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-2M and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide | PDB:2FAI | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [39] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .459 or .4592 or .4593 or :3459;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:421 or .A:424 or .A:521 or .A:524 or .A:525 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4,4'-{[4-(2-Hydroxyethyl)cyclohexylidene]methanediyl}diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol | PDB:5DZH | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | Yes | [3] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5KG or .5KG2 or .5KG3 or :35KG;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:415 or .A:418 or .A:421 or .A:422 or .A:424 or .A:425 or .A:428 or .A:525 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.610
LEU346
3.822
THR347
3.209
LEU349
4.319
ALA350
3.549
GLU353
2.568
TRP383
4.096
LEU384
3.892
LEU387
3.488
MET388
4.270
LEU391
4.070
ARG394
3.274
|
|||||
| Ligand Name: 3-Fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 3,4-bis(2-fluoro-4-hydroxyphenyl)thiophene 1,1-dioxide | PDB:5TLY | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSETRPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC 417 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTEEKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKCKNVVPL536 SDLLLEMLDA546 HRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ER or .7ER2 or .7ER3 or :37ER;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:525 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.478
LEU346
3.811
THR347
2.770
LEU349
4.762
ALA350
3.430
GLU353
2.233
TRP383
4.494
LEU384
3.707
LEU387
3.423
MET388
3.594
LEU391
3.581
|
|||||
| Ligand Name: 4,4'-{[4-(Fluoromethyl)cyclohexylidene]methanediyl}diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diphenol | PDB:5DZ3 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 KCKNVVPLSD538 LLLEMLDAHR548 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5JX or .5JX2 or .5JX3 or :35JX;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.699
LEU346
3.641
THR347
2.926
LEU349
4.317
ALA350
3.554
GLU353
2.556
TRP383
4.188
LEU384
4.096
LEU387
3.335
MET388
4.123
LEU391
4.184
ARG394
3.196
|
|||||
| Ligand Name: 4-[2-(4-Tert-butylphenyl)-1-(4-hydroxyphenyl)prop-1-enyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a t-butyl-substituted, methyl, triaryl-ethylene derivative 4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol | PDB:5DKG | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [3] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCPLS537 DLLLEMLDAH547 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5C7 or .5C72 or .5C73 or :35C7;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.841
LEU346
3.769
THR347
2.909
LEU349
4.332
ALA350
3.749
GLU353
2.485
TRP383
4.466
LEU384
4.044
LEU387
3.525
MET388
4.203
LEU391
4.003
ARG394
2.839
PHE404
3.581
|
|||||
| Ligand Name: Phenyl 4,4''-Dihydroxy-[1,1':2',1''-Terphenyl]-4'-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Arene Core OBHS derivative, phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate | PDB:5TMO | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCKNV533 VPLSDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7M1 or .7M12 or .7M13 or :37M1;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:419 or .A:420 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:527 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.523
LEU346
3.805
THR347
3.384
LEU349
4.693
ALA350
3.417
ASP351
4.989
GLU353
2.175
TRP383
3.959
LEU384
3.781
LEU387
3.556
MET388
4.102
LEU391
3.832
ARG394
3.234
PHE404
3.834
|
|||||
| Ligand Name: 1,3-Benzenediol, 4-[1-methyl-7-(trifluoromethyl)-1H-indazol-3-yl]- | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Dynamic WAY derivative, 1a | PDB:5KRF | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WL or .6WL2 or .6WL3 or :36WL;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: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
3.107
LEU346
3.703
THR347
4.208
LEU349
3.998
ALA350
4.021
GLU353
2.668
LEU384
4.324
LEU387
3.252
MET388
3.406
LEU391
3.502
|
|||||
| Ligand Name: 3,4-Bis(2-Chloro-4-Hydroxyphenyl)-1h-1lambda~6~-Thiophene-1,1-Dione | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 3,4-diarylthiophene dioxide core ligand | PDB:5DU5 | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LECAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKCV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFEKDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5G2 or .5G22 or .5G23 or :35G2;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:525 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.102
LEU346
3.612
THR347
2.899
LEU349
3.693
ALA350
3.529
GLU353
2.190
TRP383
4.384
LEU384
3.651
LEU387
3.699
MET388
3.536
LEU391
3.861
|
|||||
| Ligand Name: 1,3-Benzenediol, 4-[2-(3-Methyl-2-buten-1-yl)-7-(trifluoroMethyl)-2H-indazol-3-yl]- | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Constrained WAY Derivative, 4-(2-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl)benzene-1,3-diol | PDB:5TLF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKCK531 NVVPLSDLLL541 EMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EF or .7EF2 or .7EF3 or :37EF;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.765
LEU346
2.983
THR347
3.526
LEU349
4.270
ALA350
3.842
GLU353
2.669
TRP383
4.331
LEU384
3.924
LEU387
3.321
MET388
4.206
LEU391
3.919
ARG394
3.067
|
|||||
| Ligand Name: 4,4'-[(4-Ethylcyclohexylidene)methanediyl]diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(4-ethylcyclohexylidene)methanediyl]diphenol | PDB:5DZ1 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [3] |
| PDB Sequence |
KNSLALSLTA
312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGKCVEGMV422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCNVVPL536 SDLLLEMLDA546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5JY or .5JY2 or .5JY3 or :35JY;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:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.683
LEU346
3.561
THR347
2.978
LEU349
4.070
ALA350
3.640
GLU353
2.526
TRP383
4.229
LEU384
4.085
LEU387
3.543
MET388
4.202
LEU391
4.069
|
|||||
| Ligand Name: 4-[(E)-(1s,5s)-Bicyclo[3.3.1]non-9-Ylidene(Phenyl)methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methyl]phenol | PDB:5DXP | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDSM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTL 372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR412 NQGKCVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYDHI475 HRVLDKITDT 485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL525 YSMKCKNVVP 535 LSDLLLEMLD545 AH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5HX or .5HX2 or .5HX3 or :35HX;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:525 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.069
LEU346
3.630
THR347
3.695
LEU349
4.511
ALA350
3.618
GLU353
2.729
TRP383
4.110
LEU384
4.310
LEU387
3.749
MET388
3.748
LEU391
4.345
|
|||||
| Ligand Name: 6-{4-[(1s,4s,6s)-6-[(4-Bromophenoxy)sulfonyl]-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-2-En-2-Yl]phenyl}hex-5-Enoic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC analog, (E)-6-(4-((1R,4S,6R)-6-((4-bromophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid | PDB:5TMM | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [20] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDFSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ECAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGVEGM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF461 KDHIHRVLDK 481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG521 MEHLYSMKCK 531 LSDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7M4 or .7M42 or .7M43 or :37M4;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.687
LEU346
3.513
THR347
3.435
LEU349
4.629
ALA350
3.856
GLU353
2.252
TRP383
4.368
LEU384
4.078
LEU387
3.369
MET388
3.219
LEU391
3.726
|
|||||
| Ligand Name: (8R,9S,13S,14S,16R,17S)-16-[(4-methoxyphenyl)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the estradiol derivative, (8S,9S,13S,14S,17S)-16-(3-methoxybenzyl)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol | PDB:5TMZ | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7FQ or .7FQ2 or .7FQ3 or :37FQ;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: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
|
MET343
3.573
LEU346
3.316
THR347
4.835
LEU349
4.379
ALA350
3.777
GLU353
2.478
LEU384
4.230
LEU387
3.197
MET388
3.748
LEU391
3.716
|
|||||
| Ligand Name: (14beta,17alpha)-21-(4-Aminophenyl)-19-Norpregna-1(10),2,4-Trien-20-Yne-3,17-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the PEG-linked Dimeric Estrogen, EE2-(eg)6-EE2-amine | PDB:5TLU | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LECAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKCV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTKDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 CKNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EE or .7EE2 or .7EE3 or :37EE;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
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (8~{r},9~{s},13~{s},14~{s},17~{s})-13-Methyl-17-Phenylazanyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]phenanthren-3-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol, without a coactivator peptide | PDB:5U2B | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | Yes | [40] |
| PDB Sequence |
KRSKKNSLAL
308 SLTADQMVSA318 LLDAEPPILY328 SEYDPPFSEA340 SMMGLLTNLA350 DRELVHMINW 360 AKRVPGFVDL370 TLHDQVHLLE380 CAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL 410 DRNQGKCVEG420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT 460 FSSTLKSLEE471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL 511 SHIRHMSNKG521 MEHLYSMKCL536 SDLLLEMLDA546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WV or .6WV2 or .6WV3 or :36WV;style chemicals stick;color identity;select .A:342 or .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:418 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
|
MET342
4.989
MET343
3.530
LEU346
3.857
THR347
3.740
LEU349
4.145
ALA350
3.735
GLU353
2.181
LEU384
4.358
LEU387
3.232
MET388
3.746
LEU391
3.665
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4,4'-{[(3r)-3-Phenylcyclohexylidene]methanediyl}diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3R)-3-phenylcyclohexylidene]methanediyl}diphenol | PDB:5E14 | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKCKNVVPL536 SDLLLEMLDA546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5KB or .5KB2 or .5KB3 or :35KB;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:419 or .A:420 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:536 or .A:540 or .A:544; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.880
LEU346
3.975
THR347
3.641
LEU349
4.351
ALA350
4.003
GLU353
2.651
TRP383
4.015
LEU384
3.963
LEU387
3.694
MET388
4.495
LEU391
4.115
ARG394
3.201
PHE404
3.447
|
|||||
| Ligand Name: 2,5-Bis(2-Fluoro-4-Hydroxyphenyl)-1h-1lambda~4~-Thiophen-1-One | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,5-bis(2-fluoro-4-hydroxyphenyl)thiophene 1-oxide | PDB:5TM1 | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | Yes | [20] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEFSEAS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLEC381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQGKCVEGM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTD473 HIHRVLDKIT 483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME523 HLYSMKCLSD 538 LLLEMLDAHR548
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EQ or .7EQ2 or .7EQ3 or :37EQ;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
|
||||||
| Ligand Name: 2~3~-[(E)-(Hydroxyimino)methyl][1~1~,2~1~:2~2~,3~1~-Terphenyl]-1~4~,2~4~,3~4~-Triol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-4,4''-dihydroxy-3'-((hydroxyiminio)methyl)-[1,1':2',1''-terphenyl]-4'-olate | PDB:5TLG | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYFSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ECAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKCVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFKDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 CKNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EG or .7EG2 or .7EG3 or :37EG;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.186
LEU346
3.532
THR347
3.493
LEU349
4.754
ALA350
3.379
ASP351
4.863
GLU353
2.319
TRP383
4.261
LEU384
3.927
LEU387
3.490
MET388
4.193
LEU391
3.918
|
|||||
| Ligand Name: (1s,3ar,5s,7as)-5-(2,3-Difluoro-4-Hydroxyphenyl)-7a-Methyloctahydro-1h-Inden-1-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a difluoro-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol | PDB:5DID | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFSTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMKCKNVVPL536 SDLLLEMLDA546 HRLH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5CK or .5CK2 or .5CK3 or :35CK;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: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
|
MET343
3.657
LEU346
3.818
THR347
4.314
LEU349
4.604
ALA350
4.016
GLU353
2.461
LEU384
4.156
LEU387
2.829
MET388
3.446
LEU391
3.293
|
|||||
| Ligand Name: (1s,3ar,5s,7as)-5-(4-Hydroxy-2-Methylphenyl)-7a-Methyloctahydro-1h-Inden-1-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with an methyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol | PDB:5DI7 | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKCKNVVPLS537 DLLLEMLDAH547 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5CQ or .5CQ2 or .5CQ3 or :35CQ;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: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
3.644
LEU346
3.870
THR347
4.281
LEU349
4.397
ALA350
3.934
GLU353
2.442
LEU384
4.093
LEU387
3.671
MET388
3.616
LEU391
3.606
|
|||||
| Ligand Name: (1s,3ar,5s,7as)-5-[4-Hydroxy-2-(Trifluoromethyl)phenyl]-7a-Methyloctahydro-1h-Inden-1-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoromethyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol | PDB:5DIG | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [3] |
| PDB Sequence |
KNSLALSLTA
312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGKCVEGMV422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 CKNVVPLSDL539 LLEMLDAHRL549 H
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5CE or .5CE2 or .5CE3 or :35CE;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: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
|
MET343
3.622
LEU346
3.860
THR347
4.307
LEU349
4.365
ALA350
4.021
GLU353
2.467
LEU384
3.396
LEU387
3.615
MET388
3.156
LEU391
3.183
|
|||||
| Ligand Name: (1s,3ar,5s,7as)-7a-Methyl-5-(2,3,5-Trifluoro-4-Hydroxyphenyl)octahydro-1h-Inden-1-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoro-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol | PDB:5DIE | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5CJ or .5CJ2 or .5CJ3 or :35CJ;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: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
3.523
LEU346
3.277
THR347
3.959
LEU349
3.610
ALA350
3.326
GLU353
2.533
LEU384
4.035
LEU387
2.847
MET388
3.220
LEU391
3.118
|
|||||
| Ligand Name: (1S,3aR,7aS)-5-(2,5-difluoro-4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD ring estrogen, (1S,7aS)-5-(2,5-difluoro-4-hydroxyphenyl)-7a-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol | PDB:5KRM | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WU or .6WU2 or .6WU3 or :36WU;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: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
|
MET343
3.730
LEU346
3.496
THR347
4.740
LEU349
3.503
ALA350
3.257
GLU353
2.583
LEU384
4.124
LEU387
3.624
MET388
3.481
LEU391
3.751
|
|||||
| Ligand Name: (8~{r},9~{s},13~{s},14~{s},16~{e})-13-Methyl-3-Oxidanyl-16-(Phenylmethylidene)-6,7,8,9,11,12,14,15-Octahydrocyclopenta[a]phenanthren-17-One | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 16-benzylidene estrone | PDB:5KRH | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WN or .6WN2 or .6WN3 or :36WN;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:420 or .A:421 or .A:424 or .A:428 or .A:517 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
3.341
LEU346
3.947
THR347
4.703
LEU349
4.250
ALA350
3.718
GLU353
2.434
LEU384
4.048
LEU387
3.790
MET388
4.064
LEU391
3.802
ARG394
3.154
|
|||||
| Ligand Name: 3-Fluoro-3'-[(E)-(Hydroxyimino)methyl][1,1'-Biphenyl]-4,4'-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-3'-fluoro-4'-hydroxy-3-((hydroxyiminio)methyl)-[1,1'-biphenyl]-4-olate | PDB:5TN7 | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7G2 or .7G22 or .7G23 or :37G2;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:520 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
|
MET343
3.288
LEU346
3.585
THR347
4.901
LEU349
4.387
ALA350
3.715
GLU353
2.153
LEU384
4.748
LEU387
2.711
MET388
3.581
LEU391
3.033
|
|||||
| Ligand Name: 4,4'-Thiene-2,5-Diylbis(3-Chlorophenol) | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 2,5-diarylthiophene-core ligand 4,4'-thiene-2,5-diylbis(3-chlorophenol) | PDB:5DRM | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTLKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 CKNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5ET or .5ET2 or .5ET3 or :35ET;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:418 or .A:419 or .A:420 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
|
MET343
3.700
LEU346
3.714
THR347
4.924
LEU349
4.055
ALA350
4.036
GLU353
2.572
LEU384
4.189
LEU387
3.471
MET388
3.535
LEU391
3.598
ARG394
2.908
|
|||||
| Ligand Name: 4,4'-[(4-Methylcyclohexylidene)methanediyl]diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(4-methylcyclohexylidene)methanediyl]diphenol | PDB:5DZ0 | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [3] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5K0 or .5K02 or .5K03 or :35K0;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.564
LEU346
3.605
THR347
2.969
LEU349
4.177
ALA350
3.496
GLU353
2.532
TRP383
4.167
LEU384
4.198
LEU387
3.427
MET388
3.986
LEU391
4.112
ARG394
2.886
|
|||||
| Ligand Name: 4-Bromophenyl 4,4''-Dihydroxy-[1,1':2',1''-Terphenyl]-4'-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Arene Core OBHS derivative, 4-bromophenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate | PDB:5TMQ | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7M7 or .7M72 or .7M73 or :37M7;style chemicals stick;color identity;select .A:342 or .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:410 or .A:414 or .A:415 or .A:418 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:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET342
3.336
MET343
4.066
LEU346
3.550
THR347
3.193
LEU349
4.507
ALA350
3.427
ASP351
4.949
GLU353
2.224
TRP383
4.061
LEU384
3.765
LEU387
3.449
MET388
3.905
LEU391
3.913
ARG394
3.139
|
|||||
| Ligand Name: 5-[4-[(1S,4S,5R)-5-(4-bromophenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]pentanoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, 5-(4-((1R,4S,6R)-6-((4-bromophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)pentanoic acid | PDB:5TM5 | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 CKNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EV or .7EV2 or .7EV3 or :37EV;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.842
LEU346
3.940
THR347
3.676
LEU349
4.500
ALA350
3.605
GLU353
2.514
TRP383
4.269
LEU384
4.411
LEU387
3.601
MET388
3.742
LEU391
3.721
|
|||||
| Ligand Name: Ethyl 3-(4-{[(1s,5s)-Bicyclo[3.3.1]nonan-9-Ylidene](4-Hydroxyphenyl)methyl}phenyl)prop-2-Enoate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Cyclofenil-ASC derivative, ethyl (E)-3-(4-(bicyclo[3.3.1]nonan-9-ylidene(4-hydroxyphenyl)methyl)phenyl)acrylate | PDB:5TMS | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7FG or .7FG2 or .7FG3 or :37FG;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:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.963
LEU346
3.836
THR347
3.455
LEU349
4.496
ALA350
3.532
GLU353
2.457
TRP383
4.146
LEU384
4.227
LEU387
3.857
MET388
3.737
|
|||||
| Ligand Name: Methyl {4-[bis(4-Hydroxyphenyl)methylidene]cyclohexyl}acetate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative methyl {4-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}acetate | PDB:5E19 | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVVP535 LSDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5K7 or .5K72 or .5K73 or :35K7;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.021
LEU346
3.573
THR347
2.968
LEU349
4.130
ALA350
3.585
GLU353
2.657
TRP383
4.188
LEU384
4.009
LEU387
3.416
MET388
4.199
LEU391
4.091
ARG394
3.047
PHE404
3.804
|
|||||
| Ligand Name: Phenyl (1s,2s,4s,7s)-5,6-Bis(4-Hydroxy-3-Methylphenyl)-7-Thiabicyclo[2.2.1]hept-5-Ene-2-Sulfonate 7-Oxide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Sulfoxide-bridged Oxabicyclic Heptene Sulfonate (SOBHS)-3 analog phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide | PDB:5DUH | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5FT or .5FT2 or .5FT3 or :35FT;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:520 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.852
LEU346
3.485
THR347
3.215
LEU349
4.304
ALA350
3.593
GLU353
2.901
TRP383
4.099
LEU384
3.581
LEU387
3.466
MET388
3.637
LEU391
3.726
ARG394
3.970
PHE404
3.579
VAL418
3.778
|
|||||
| Ligand Name: (8~{r},9~{s},13~{s},14~{s},16~{r},17~{s})-13-Methyl-16-(Phenylmethyl)-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]phenanthrene-3,17-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 16b-benzyl 17b-estradiol | PDB:5KRI | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WM or .6WM2 or .6WM3 or :36WM;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: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
|
MET343
3.368
LEU346
3.374
THR347
3.647
LEU349
4.384
ALA350
3.533
GLU353
2.394
LEU384
4.109
LEU387
3.065
MET388
3.801
LEU391
3.564
|
|||||
| Ligand Name: 4-Bromophenyl (1s,2r,4s)-5-(4-Hydroxyphenyl)-6-{4-[2-(Piperidin-1-Yl)ethoxy]phenyl}-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-5-(4-hydroxyphenyl)-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | PDB:5TN9 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [41] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTSHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFS468 LEEKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHKNVV 534 PSYDLLLEML544 DA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EC or .7EC2 or .7EC3 or :37EC;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:424 or .A:428 or .A:517 or .A:521 or .A:524 or .A:532 or .A:533 or .A:534 or .A:535 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.923
LEU346
3.257
THR347
3.767
LEU349
4.513
ALA350
3.524
ASP351
2.833
GLU353
2.428
LEU354
4.756
TRP383
3.546
LEU384
4.121
LEU387
3.537
MET388
3.444
LEU391
3.985
|
|||||
| Ligand Name: 4-[(1S,2S,5S)-5-(Hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-EN-2-YL]phenol | Ligand Info | |||||
| Structure Description | Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-3M and A Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide | PDB:1ZKY | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [39] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .689 or .6892 or .6893 or :3689;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.432
LEU346
3.790
THR347
4.080
LEU349
4.335
ALA350
3.290
GLU353
2.719
TRP383
4.407
LEU384
4.052
LEU387
3.618
MET388
4.058
LEU391
4.066
|
|||||
| Ligand Name: 5-{4-[(1s,4s,6r)-6-[(3-Chlorophenoxy)sulfonyl]-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-2-En-2-Yl]phenoxy}pentanoic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC Analog, 5-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)pentanoic acid | PDB:5TM4 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMSDLL540 LEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7E3 or .7E32 or .7E33 or :37E3;style chemicals stick;color identity;select .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:336 or .A:337 or .A:338 or .A:341 or .A:342 or .A:343 or .A:345 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:407 or .A:408 or .A:409 or .A:410 or .A:414 or .A:418 or .A:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER329
4.750
GLU330
4.041
TYR331
3.490
ASP332
3.320
PRO333
3.733
ARG335
3.143
PRO336
3.577
PHE337
3.289
SER338
3.549
SER341
2.960
MET342
3.140
MET343
3.427
LEU345
4.102
LEU346
3.844
THR347
3.373
LEU349
4.320
ALA350
3.715
GLU353
2.457
TRP383
4.204
LEU384
4.337
LEU387
3.571
MET388
3.259
|
|||||
| Ligand Name: 6-[4-[(1S,4S,6R)-6-(3-chlorophenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]hex-5-enoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, (E)-6-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid | PDB:5TML | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [20] |
| PDB Sequence |
KNSLALSLTA
312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGKCVEGMV422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKL536 SDLLLEMLDA546 HRLHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7E1 or .7E12 or .7E13 or :37E1;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.114
LEU346
3.836
THR347
3.749
LEU349
4.563
ALA350
3.582
GLU353
2.263
TRP383
4.331
LEU384
4.110
LEU387
3.637
MET388
3.499
LEU391
3.803
ARG394
3.433
PHE404
3.823
VAL418
3.610
|
|||||
| Ligand Name: Phenyl (1s,2s,4s,7s)-5,6-Bis(4-Hydroxy-2-Methylphenyl)-7-Thiabicyclo[2.2.1]hept-5-Ene-2-Sulfonate 7-Oxide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Sulfoxide-bridged Oxabicyclic Heptene Sulfonate (SOBHS)-2 analog phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide | PDB:5DUG | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5FV or .5FV2 or .5FV3 or :35FV;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:520 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.738
LEU346
3.651
THR347
2.879
LEU349
3.999
ALA350
3.565
GLU353
2.192
TRP383
4.890
LEU384
3.220
LEU387
4.096
MET388
2.721
LEU391
3.998
ARG394
4.089
PHE404
3.571
VAL418
4.334
GLU419
4.704
|
|||||
| Ligand Name: 4-[3,4-dihydro-1H-naphthalen-2-ylidene-(4-hydroxyphenyl)methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)diphenol | PDB:5DYB | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 CKNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5K2 or .5K22 or .5K23 or :35K2;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.606
LEU346
3.595
THR347
2.927
LEU349
4.248
ALA350
3.552
GLU353
2.598
TRP383
4.236
LEU384
4.009
LEU387
3.590
MET388
4.131
LEU391
4.097
|
|||||
| Ligand Name: 4,4'-[(2-Methylphenyl)carbonimidoyl]diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a 2-Methyl-substituted Triaryl-imine 4,4'-[(2-methylphenyl)carbonimidoyl]diphenol | PDB:5DVS | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | Yes | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTP336 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5G7 or .5G72 or .5G73 or :35G7;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.021
LEU346
3.473
THR347
2.955
LEU349
4.327
ALA350
3.528
GLU353
2.569
TRP383
4.358
LEU384
4.057
LEU387
3.589
MET388
3.951
LEU391
3.980
ARG394
3.317
|
|||||
| Ligand Name: 4-[(4-hydroxyphenyl)-[(3R)-3-methylcyclohexylidene]methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3R)-3-methylcyclohexylidene]methanediyl}diphenol | PDB:5DXR | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | Yes | [3] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCKNV533 VPLSDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5HW or .5HW2 or .5HW3 or :35HW;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.029
LEU346
3.467
THR347
2.968
LEU349
4.093
ALA350
3.677
GLU353
2.646
TRP383
4.362
LEU384
4.339
LEU387
3.458
MET388
3.633
LEU391
4.160
ARG394
3.174
|
|||||
| Ligand Name: 4-[2-(3-Anilinophenyl)-1-(4-hydroxyphenyl)but-1-enyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a phenylamino-substituted ethyl triaryl-ethylene derivative 4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol | PDB:5DK9 | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | Yes | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCNVVPLSD538 LLLEMLDAHR548
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5CC or .5CC2 or .5CC3 or :35CC;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.874
LEU346
3.692
THR347
3.186
LEU349
4.221
ALA350
3.545
GLU353
2.342
TRP383
4.228
LEU384
3.847
LEU387
3.485
MET388
4.097
LEU391
4.043
ARG394
3.043
PHE404
3.496
VAL418
3.590
|
|||||
| Ligand Name: 3,4-Bis(4-Hydroxy-2-Methylphenyl)-1h-1lambda~6~-Thiophene-1,1-Dione | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dimethyl-substituted, 3,4-diarylthiophene dioxide core ligand | PDB:5DTV | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC 417 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 KCKNVVPLSD538 LLLEMLDAHR548
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5FS or .5FS2 or .5FS3 or :35FS;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:421 or .A:424 or .A:425 or .A:428 or .A:525 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.251
LEU346
3.532
THR347
2.905
LEU349
3.551
ALA350
3.404
GLU353
2.442
TRP383
4.434
LEU384
3.774
LEU387
3.741
MET388
3.517
|
|||||
| Ligand Name: 4-(Acetylamino)phenyl (1s,2r,4s)-5,6-Bis(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS derivative, 4-acetamidophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | PDB:5TMW | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | Yes | [20] |
| PDB Sequence |
KKNSLALSLT
311 ADQMVSALLD321 AEPPILYSEY331 DPTRPFSEAS341 MMGLLTNLAD351 RELVHMINWA 361 KRVPGFVDLT371 LHDQVHLLEC381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD 411 RNQGKCVEGM421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF 461 LEEKDHIHRV478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS 518 NKGMEHLYSM528 KCKNVVPLSD538 LLLEMLDAHR548
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7FP or .7FP2 or .7FP3 or :37FP;style chemicals stick;color identity;select .A:339 or .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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:527 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU339
3.884
MET343
3.457
LEU346
3.477
THR347
3.461
LEU349
4.676
ALA350
3.711
GLU353
2.640
TRP383
4.714
LEU384
4.541
LEU387
3.353
MET388
3.736
LEU391
3.737
ARG394
3.205
PHE404
3.471
|
|||||
| Ligand Name: (9alpha,13beta,17beta)-2-[(1z)-But-1-En-1-Yl]estra-1,3,5(10)-Triene-3,17-Diol | Ligand Info | |||||
| Structure Description | 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 | PDB:2G5O | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [42] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DRQ or .DRQ2 or .DRQ3 or :3DRQ;style chemicals stick;color identity;select .A:343 or .A:345 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:408 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
|
MET343
3.045
LEU345
3.967
LEU346
3.478
THR347
4.122
LEU349
3.019
ALA350
3.606
GLU353
2.722
LEU384
4.098
LEU387
3.641
MET388
3.795
LEU391
3.889
|
|||||
| Ligand Name: 4-{(E)-(4-Hydroxyphenyl)[(2-Methylphenyl)imino]methyl}benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Triaryl-substituted Imine Analog, 4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol | PDB:5DWG | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 CAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKCVEM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTK472 DHIHRVLDKI 482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM522 EHLYSMKCKN 532 VPLSDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5G4 or .5G42 or .5G43 or :35G4;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.927
LEU346
3.575
THR347
2.836
LEU349
4.088
ALA350
3.402
GLU353
2.499
TRP383
4.373
LEU384
3.942
LEU387
3.284
MET388
3.540
LEU391
3.662
ARG394
2.847
|
|||||
| Ligand Name: Ethyl 3-{4-[cyclohexylidene(4-Hydroxyphenyl)methyl]phenyl}prop-2-Enoate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Cyclofenil-ASC derivative, ethyl (E)-3-(4-(cyclohexylidene(4-hydroxyphenyl)methyl)phenyl)acrylate | PDB:5TMR | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMKCKNVVPL536 SDLLLEMLDA546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7FD or .7FD2 or .7FD3 or :37FD;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:421 or .A:424 or .A:425 or .A:428 or .A:525 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4,4'-(Thiene-2,3-Diyl)bis(3-Fluorophenol) | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-(thiophene-2,3-diyl)bis(3-fluorophenol) | PDB:5TLV | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFLS 463 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 CKNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ES or .7ES2 or .7ES3 or :37ES;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:421 or .A:424 or .A:425 or .A:428 or .A:525 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.418
LEU346
3.329
THR347
3.482
LEU349
4.338
ALA350
3.432
GLU353
2.117
TRP383
4.296
LEU384
3.828
LEU387
3.450
MET388
3.331
|
|||||
| Ligand Name: 3-[(E)-(1s,5s)-Bicyclo[3.3.1]non-9-Ylidene(4-Hydroxyphenyl)methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 3-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenol | PDB:5DXM | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5J0 or .5J02 or .5J03 or :35J0;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.832
LEU346
3.535
THR347
2.805
LEU349
4.514
ALA350
3.565
GLU353
2.821
TRP383
4.345
LEU384
4.372
LEU387
3.881
MET388
3.611
LEU391
4.337
ARG394
3.592
|
|||||
| Ligand Name: 4,4'-(2-{3-[(4-Fluorophenyl)amino]phenyl}ethene-1,1-Diyl)diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 4-fluorophenylamino-substituted triaryl-ethylene derivative 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol | PDB:5DP0 | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYRPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQCVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFKDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 CKNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5ES or .5ES2 or .5ES3 or :35ES;style chemicals stick;color identity;select .A:342 or .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:402 or .A:404 or .A:410 or .A:417 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET342
3.761
MET343
4.022
LEU346
3.606
THR347
3.101
LEU349
4.323
ALA350
3.591
GLU353
2.545
TRP383
4.140
LEU384
3.730
LEU387
3.550
MET388
4.221
LEU391
3.863
ARG394
2.850
LEU402
4.313
|
|||||
| Ligand Name: 4-Iodophenyl (1s,2r,4s)-5,6-Bis(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS analog, 4-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | PDB:5TMV | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7FO or .7FO2 or .7FO3 or :37FO;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.815
LEU346
3.513
THR347
2.965
LEU349
4.475
ALA350
3.558
GLU353
2.367
TRP383
4.894
LEU384
4.503
LEU387
3.469
MET388
3.602
LEU391
3.780
ARG394
3.733
PHE404
3.619
VAL418
4.195
|
|||||
| Ligand Name: (1s,2r,4s)-5,6-Bis(4-Hydroxyphenyl)-N-Phenyl-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Oxabicyclic Heptene Sulfonamide (OBHS-N) | PDB:5KCC | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | Yes | [38] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKCK531 NVVPLSDLLL541 EMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OB1 or .OB12 or .OB13 or :3OB1;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.804
LEU346
3.596
THR347
2.995
LEU349
4.747
ALA350
3.838
GLU353
2.595
TRP383
4.996
LEU384
4.712
LEU387
3.660
MET388
3.405
LEU391
3.742
ARG394
3.392
PHE404
3.701
|
|||||
| Ligand Name: 4-[(5-Bromanyl-2,3-Dihydroinden-1-Ylidene)-(4-Hydroxyphenyl)methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-((5-bromo-2,3-dihydro-1H-inden-1-ylidene)methylene)diphenol | PDB:5KRK | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LECAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKCV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTKDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 CKNVPLSDLL540 LEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WQ or .6WQ2 or .6WQ3 or :36WQ;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.745
LEU346
3.673
THR347
3.070
LEU349
4.484
ALA350
3.653
GLU353
2.748
TRP383
4.414
LEU384
4.027
LEU387
3.587
MET388
4.366
LEU391
4.024
ARG394
3.331
PHE404
3.767
|
|||||
| Ligand Name: (1~{s},3~{a}~{r},7~{a}~{s})-5-(2-Chloranyl-4-Oxidanyl-Phenyl)-2,3,3~{a},4,7,7~{a}-Hexahydro-1~{h}-Inden-1-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD ring estrogen, (1S,7aS)-5-(2-chloro-4-hydroxyphenyl)-7a-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol | PDB:5KRL | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WR or .6WR2 or .6WR3 or :36WR;style chemicals stick;color identity;select .A:343 or .A:346 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: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
|
||||||
| Ligand Name: 2-(4-Hydroxyphenyl)-3-iodoimidazo[1,2-a]pyridin-6-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the imidazopyridine derivative 2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol | PDB:5EI1 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDRPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC 417 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFEKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKCKNVVPL536 SDLLLEMLDA546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5OR or .5OR2 or .5OR3 or :35OR;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: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
|
||||||
| Ligand Name: 4,4'-(2-{3-[(4-Fluorophenyl)amino]phenyl}prop-1-Ene-1,1-Diyl)diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 4-fluorophenylamino-substituted, methyl triaryl-ethylene derivative 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol | PDB:5DMF | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5DG or .5DG2 or .5DG3 or :35DG;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:419 or .A:420 or .A:421 or .A:424 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:527 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.699
LEU346
3.637
THR347
3.042
LEU349
4.306
ALA350
3.557
GLU353
2.599
TRP383
4.399
LEU384
3.832
LEU387
3.458
MET388
4.206
LEU391
3.920
ARG394
3.180
PHE404
3.735
VAL418
4.111
|
|||||
| Ligand Name: 4-[1-(4-Hydroxyphenyl)-2-[3-(3-methylanilino)phenyl]but-1-enyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 3-methylphenylamino-substituted ethyl triaryl-ethylene derivative 4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol | PDB:5DKB | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCPLSD538 LLLEMLDAHR548
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5C9 or .5C92 or .5C93 or :35C9;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:419 or .A:420 or .A:421 or .A:424 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.665
LEU346
3.544
THR347
3.217
LEU349
4.215
ALA350
3.662
GLU353
2.537
TRP383
4.047
LEU384
3.912
LEU387
3.664
MET388
4.216
LEU391
3.942
ARG394
2.958
PHE404
3.593
|
|||||
| Ligand Name: 7-{4-[(1s,4s,6r)-6-[(3-Chlorophenoxy)sulfonyl]-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-2-En-2-Yl]phenoxy}heptanoic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, 7-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)heptanoic acid | PDB:5TM7 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFLS 463 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKPL536 SDLLLEMLDA546 HRLH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7JY or .7JY2 or .7JY3 or :37JY;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:524 or .A:525 or .A:528 or .A:529 or .A:536 or .A:540 or .A:541 or .A:544; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.523
LEU346
3.689
THR347
3.396
LEU349
4.579
ALA350
3.781
GLU353
2.203
TRP383
4.473
LEU384
4.321
LEU387
3.756
MET388
3.740
LEU391
3.876
ARG394
3.186
PHE404
3.601
VAL418
3.438
GLU419
3.449
|
|||||
| Ligand Name: p,p'-DDE | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with DDT and DDE | PDB:5KRA | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYFSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ECAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFK472 DHIHRVLDKI 482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM522 EHLYSMKCKN 532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WS or .6WS2 or .6WS3 or :36WS;style chemicals stick;color identity;select .A:346 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:402 or .A:404 or .A:421 or .A:424 or .A:425 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
|
||||||
| Ligand Name: Phenol, 4,4'-(bicyclo[3.3.1]non-9-ylidenemethylene)bis- | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(1s,5s)-bicyclo[3.3.1]non-9-ylidenemethanediyl]diphenol | PDB:5DXQ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 CAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKCVEG 420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 FKDHIHRVLD 480 KITDTLIHLM490 AKAGLTLQQQ500 HQRLAQLLLI510 LSHIRHMSNK520 GMEHLYSMKC 530 KNVPLSDLLL541 EMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5HZ or .5HZ2 or .5HZ3 or :35HZ;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.855
LEU346
3.526
THR347
2.911
LEU349
4.413
ALA350
3.682
GLU353
2.841
TRP383
4.635
LEU384
4.412
LEU387
3.806
MET388
3.624
LEU391
4.212
|
|||||
| Ligand Name: Zearalenone | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Zearalenone | PDB:5KRC | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVVP535 LSDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZER or .ZER2 or .ZER3 or :3ZER;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:521 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.311
LEU346
3.301
THR347
3.726
LEU349
3.411
ALA350
3.481
GLU353
2.317
LEU384
4.539
LEU387
3.275
MET388
3.646
LEU391
3.222
ARG394
4.530
|
|||||
| Ligand Name: 2-Chloro-4-[(E)-(Hydroxyimino)methyl][1,1'-Biphenyl]-3,4'-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-2-chloro-4'-hydroxy-4-((hydroxyiminio)methyl)-[1,1'-biphenyl]-3-olate | PDB:5TLL | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCKNV533 VPLSDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EL or .7EL2 or .7EL3 or :37EL;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
|
||||||
| Ligand Name: 4-[(E)-[(2-Chlorophenyl)imino](4-Hydroxyphenyl)methyl]benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Resorcinyl 2-Chloro-substituted Diaryl-imine analog 4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol | PDB:5DWI | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTEKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKCKNVVPL536 SDLLLEMLDA546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5G3 or .5G32 or .5G33 or :35G3;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.884
LEU346
3.438
THR347
2.580
LEU349
4.107
ALA350
3.684
GLU353
2.341
TRP383
4.501
LEU384
4.070
LEU387
3.388
MET388
3.519
LEU391
3.857
|
|||||
| Ligand Name: 4-[(4-hydroxyphenyl)-[(3S)-3-methylsulfanylcyclohexylidene]methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-(methylsulfanyl)cyclohexylidene]methanediyl}diphenol | PDB:5DYD | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | Yes | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 CAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKCVEG 420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 DHIHRVLDKI 482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM522 EHLYSMKCKN 532 VPLSDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5K1 or .5K12 or .5K13 or :35K1;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.767
LEU346
3.664
THR347
2.891
LEU349
4.318
ALA350
3.673
GLU353
2.644
TRP383
4.376
LEU384
4.016
LEU387
3.455
MET388
4.322
LEU391
4.086
ARG394
3.165
|
|||||
| Ligand Name: 2,3,5-Tris(4-Hydroxyphenyl)Thiophene | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4',4''-(thiophene-2,3,5-triyl)triphenol | PDB:5TLM | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [20] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTEKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EM or .7EM2 or .7EM3 or :37EM;style chemicals stick;color identity;select .A:342 or .A:343 or .A:346 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:415 or .A:421 or .A:422 or .A:424 or .A:425 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
|
MET342
4.434
MET343
4.821
LEU346
3.621
LEU349
4.891
ALA350
4.099
GLU353
2.520
LEU384
4.770
LEU387
3.117
MET388
4.032
LEU391
3.565
ARG394
3.102
|
|||||
| Ligand Name: 3-[4-[(1S,4S,6R)-6-(3-chlorophenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]prop-2-enoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC Analog, (E)-3-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)acrylic acid | PDB:5TM9 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7KL or .7KL2 or .7KL3 or :37KL;style chemicals stick;color identity;select .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:336 or .A:337 or .A:338 or .A:341 or .A:342 or .A:343 or .A:345 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:407 or .A:408 or .A:409 or .A:410 or .A:414 or .A:417 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 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
|
SER329
4.645
GLU330
3.978
TYR331
3.495
ASP332
3.557
PRO333
3.643
ARG335
3.310
PRO336
3.304
PHE337
3.338
SER338
3.472
SER341
3.089
MET342
3.302
MET343
4.210
LEU345
4.068
LEU346
3.691
THR347
3.589
LEU349
4.553
ALA350
3.671
GLU353
2.440
TRP383
4.273
LEU384
4.073
|
|||||
| Ligand Name: 4,4'-(Phenylcarbonimidoyl)diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Triaryl-imine analog 4,4'-(phenylcarbonimidoyl)diphenol | PDB:5DVV | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [3] |
| PDB Sequence |
LTADQMVSAL
319 LDAEPPILYS329 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV368 DLTLHDQVHL 378 LECAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRVEIFDM427 LLATSSRFRM 437 MNLQGEEFVC447 LKSIILLNSG457 VYTKSLEEKD473 HIHRVLDKIT483 DTLIHLMAKA 493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME523 HLYSVPLSDL539 LLEMLDAHR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5G6 or .5G62 or .5G63 or :35G6;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:424 or .A:425 or .A:521 or .A:522 or .A:524 or .A:525 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.741
LEU346
3.553
THR347
2.889
LEU349
4.157
ALA350
3.617
GLU353
2.584
TRP383
4.433
LEU384
3.975
LEU387
3.196
MET388
3.732
LEU391
3.951
|
|||||
| Ligand Name: 4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Z2OHTPE and a glucocorticoid receptor-interacting protein 1 NR box II peptide | PDB:6CZN | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [43] |
| PDB Sequence |
LSLTADQMVS
317 ALLDAEPPIL327 YSSEASMMGL345 LTNLADRELV355 HMINWAKRVP365 GFVDLTDQVH 377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNKEGM421 VEIFDMLLAT 431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF461 SLEEKDHIHR477 VLDKITDTLI 487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYL536 SDLLLEMLDA 546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FNJ or .FNJ2 or .FNJ3 or :3FNJ;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.791
LEU346
3.727
THR347
3.878
LEU349
4.004
ALA350
3.613
GLU353
2.658
TRP383
3.673
LEU384
3.790
LEU387
3.472
MET388
4.140
LEU391
3.970
|
|||||
| Ligand Name: 4,4'-[(4ar,8ar)-Octahydronaphthalen-2(1h)-Ylidenemethanediyl]diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol | PDB:5EHJ | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YEKDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 CKNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5K5 or .5K52 or .5K53 or :35K5;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:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.885
LEU346
3.644
THR347
3.258
LEU349
4.284
ALA350
3.678
GLU353
3.149
TRP383
4.160
LEU384
3.915
LEU387
3.572
MET388
4.476
LEU391
3.877
|
|||||
| Ligand Name: (9beta,13alpha,17beta)-17-{[4-(Propan-2-Yl)phenyl]amino}estra-1(10),2,4-Trien-3-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the estradiol derivative, (8S,9S,13S,14S)-17-((4-isopropylphenyl)amino)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol | PDB:5TN3 | ||||
| Method | X-ray diffraction | Resolution | 2.54 Å | Mutation | Yes | [20] |
| PDB Sequence |
KNSLALSLTA
312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGKCVEGMV422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFE 470 EKDHIHRVLD480 KITDTLIHLM490 AKAGLTLQQQ500 HQRLAQLLLI510 LSHIRHMSNK 520 GMEHLYSMKC530 KNVVPLSDLL540 LEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7FS or .7FS2 or .7FS3 or :37FS;style chemicals stick;color identity;select .A:343 or .A:346 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
|
||||||
| Ligand Name: 6-[4-[(1S,4S,6R)-6-(4-bromophenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]hexanoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, 6-(4-((1R,4S,6R)-6-((4-bromophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)hexanoic acid | PDB:5TM6 | ||||
| Method | X-ray diffraction | Resolution | 2.54 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFLKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7J9 or .7J92 or .7J93 or :37J9;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:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:524 or .A:525 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.706
LEU346
3.532
THR347
3.243
LEU349
4.217
ALA350
3.604
GLU353
2.148
TRP383
4.594
LEU384
4.293
LEU387
3.418
MET388
3.516
LEU391
3.903
ARG394
3.446
|
|||||
| Ligand Name: 2,5-Bis(2-Chloro-4-Hydroxyphenyl)-1h-1lambda~4~-Thiophen-1-One | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,5-bis(2-chloro-4-hydroxyphenyl)thiophene 1-oxide | PDB:5TM2 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [20] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEFSEAS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLEC381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQGKCMVEI 424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTKDHI475 HRVLDKITDT 485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL525 YSMKCPLSDL 539 LLEMLDA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EO or .7EO2 or .7EO3 or :37EO;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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||||||
| Ligand Name: 4,4'-[2-(Naphthalen-2-Yl)prop-1-Ene-1,1-Diyl]diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 3-naphthyl-substituted, methyl, cis-diaryl-ethylene compound 4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol | PDB:5DKE | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSESMMG344 LLTNLADREL354 VHMINWAKRV364 PGFVDLTLHD 374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ414 GKCVEGMVEI 424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVKDHIHR477 VLDKITDTLI 487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS527 MKCKNVVPLS 537 DLLLEMLDAH547 R
|
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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 .5C8 or .5C82 or .5C83 or :35C8;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:419 or .A:420 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 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.547
LEU346
3.368
THR347
2.848
LEU349
4.269
ALA350
3.680
GLU353
2.796
TRP383
4.464
LEU384
3.935
LEU387
3.188
MET388
4.044
LEU391
4.234
ARG394
2.846
PHE404
3.589
VAL418
4.393
|
|||||
| Ligand Name: 4-[1-(4-Hydroxyphenyl)-2-[3-(naphthalen-1-ylamino)phenyl]but-1-enyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 2-naphthylamino-substituted, ethyl, triaryl-ethylene derivative 4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol | PDB:5DKS | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEPFSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ECAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKCVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFEKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 VPLSDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5C6 or .5C62 or .5C63 or :35C6;style chemicals stick;color identity;select .A:342 or .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:415 or .A:416 or .A:418 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET342
3.319
MET343
3.381
LEU346
3.543
THR347
3.219
LEU349
3.896
ALA350
3.741
GLU353
2.397
TRP383
4.120
LEU384
3.843
LEU387
3.361
MET388
4.223
LEU391
3.608
ARG394
3.104
PHE404
3.535
|
|||||
| Ligand Name: 3-[(Z)-(Hydroxyimino)methyl][1,1'-Biphenyl]-4,4'-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-4'-hydroxy-3-((hydroxyiminio)methyl)-[1,1'-biphenyl]-4-olate | PDB:5TN8 | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEPFSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ECAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKCVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TKDHIHRVLD 480 KITDTLIHLM490 AKAGLTLQQQ500 HQRLAQLLLI510 LSHIRHMSNK520 GMEHLYSMKC 530 KNVVPLSDLL540 LEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7G3 or .7G32 or .7G33 or :37G3;style chemicals stick;color identity;select .A:343 or .A:346 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
|
||||||
| Ligand Name: 4-[(1s,2r,5s)-4,4,8-Trimethyl-3-Oxabicyclo[3.3.1]non-7-En-2-Yl]phenol | Ligand Info | |||||
| Structure Description | Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-1M-G and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide | PDB:2G44 | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [44] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T3O or .T3O2 or .T3O3 or :3T3O;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
|
||||||
| Ligand Name: 2-(4-Hydroxyphenyl)-3-(Trifluoromethyl)imidazo[1,2-A]pyridin-6-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the imidazopyridine derivative 2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol | PDB:5EIT | ||||
| Method | X-ray diffraction | Resolution | 2.68 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVVP535 LSDLLLEMLD545 AHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5P1 or .5P12 or .5P13 or :35P1;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:421 or .A:424 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
|
||||||
| Ligand Name: Naphthalen-1-Yl (1~{s},2~{r},4~{s})-5,6-Bis(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]hept-5-Ene-2-Sulfonate | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an a-naphthyl Substituted OBHS derivative | PDB:5KRJ | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [20] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTKDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WP or .6WP2 or .6WP3 or :36WP;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:524 or .A:525 or .A:530 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.632
LEU346
3.573
THR347
3.184
LEU349
4.727
ALA350
3.583
GLU353
2.533
TRP383
4.740
LEU384
4.442
LEU387
3.310
MET388
3.606
LEU391
3.630
ARG394
3.628
PHE404
3.667
VAL418
3.764
|
|||||
| Ligand Name: 3-Chloranyl-4-[4-(2-Chloranyl-4-Oxidanyl-Phenyl)furan-3-Yl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex the 3,4-diaryl-furan derivative 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol | PDB:5EGV | ||||
| Method | X-ray diffraction | Resolution | 2.86 Å | Mutation | Yes | [3] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEFSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ECAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKCVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TEKDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 CKNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5OS or .5OS2 or .5OS3 or :35OS;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:421 or .A:424 or .A:428 or .A:525 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6-hydroxy-1-(4-((1-propylazetidin-3-yl)oxy)phenyl)-3,4-dihydroisoquinolin-2(1H)-yl)(phenyl)methanone | PDB:8DU8 | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | Yes | [7] |
| PDB Sequence |
SLTADQMVSA
318 LLDAEPPILY328 SEYDPTRPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LESAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKSV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMVVP535 SYDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TS7 or .TS72 or .TS73 or :3TS7;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:533 or .A:534 or .A:535; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.705
LEU346
3.405
THR347
3.605
LEU349
4.011
ALA350
3.646
ASP351
2.488
GLU353
2.473
TRP383
3.646
LEU384
3.588
LEU387
3.978
MET388
3.653
LEU391
3.804
|
|||||
| Ligand Name: [(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-1-propylpyrrolidin-3-yl]ethyl}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-(1-propylpyrrolidin-3-yl)ethyl)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | PDB:8DV7 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [7] |
| PDB Sequence |
LSLTADQMVS
317 ALLDAEPPIL327 YSEYRPFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 SAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKSVEG 420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 FTLKSLEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKVVPS536 YDLLLEMLDA546 HRLH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TXK or .TXK2 or .TXK3 or :3TXK;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:533 or .A:534 or .A:535 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.591
LEU346
3.359
THR347
3.604
LEU349
3.919
ALA350
3.653
ASP351
2.601
GLU353
2.478
LEU354
4.379
TRP383
4.057
LEU384
3.589
LEU387
3.876
MET388
3.670
LEU391
3.711
|
|||||
| Ligand Name: [(1'R)-1'-(4-{[(3R)-1-ethylpyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(1-ethylpyrrolidin-3-yl)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | PDB:8DUC | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [7] |
| PDB Sequence |
LTADQMVSAL
319 LDAEPPILYS329 EYDPTRMGLL346 TNLADRELVH356 MINWAKRVPG366 FVDLTLHDQV 376 HLLESAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGG420 MVEIFDMLLA 430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 FTLKSLEEKD473 HIHRVLDKIT 483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME523 HLYVPSYDLL 540 LEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TU9 or .TU92 or .TU93 or :3TU9;style chemicals stick;color identity;select .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:534 or .A:535; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU346
3.072
THR347
3.411
LEU349
3.839
ALA350
3.549
ASP351
2.407
GLU353
2.607
TRP383
3.704
LEU384
3.869
LEU387
3.821
MET388
3.387
LEU391
3.922
|
|||||
| Ligand Name: {(1'R)-6'-hydroxy-1'-[4-({[(3S)-1-propylpyrrolidin-3-yl]methyl}sulfanyl)phenyl]-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl}(phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-((2-(1-propylpyrrolidin-3-yl)ethyl)thio)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | PDB:8DV8 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [7] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSESMMGLL346 TNLADRELVH356 MINWAKRVPG366 FVDLTLHDQV 376 HLLESAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK416 VEIFDMLLAT 431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTD473 HIHRVLDKIT483 DTLIHLMAKA 493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME523 HLYVVPSYDL539 LLEMLDAH |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TZ3 or .TZ32 or .TZ33 or :3TZ3;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:533 or .A:534 or .A:535 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.999
LEU346
3.395
THR347
3.700
LEU349
4.006
ALA350
3.559
ASP351
2.628
GLU353
2.467
LEU354
4.814
TRP383
3.628
LEU384
3.729
LEU387
3.933
MET388
3.723
LEU391
3.781
|
|||||
| Ligand Name: 4-tert-Octylphenol | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with 4-tert-octylphenol | PDB:4MGA | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [21] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFSTLKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 KNVVPLSDLL540 LEMLDAHRL> Chain B KNSLALSLTA 312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLEAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKKNVVP535 LSDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .27L or .27L2 or .27L3 or :327L;style chemicals stick;color identity;select .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:421 or .A:425 or .A:428 or .A:521 or .A:540 or .B:343 or .B:346 or .B:347 or .B:349 or .B:350 or .B:353 or .B:383 or .B:384 or .B:387 or .B:388 or .B:391 or .B:394 or .B:404 or .B:421 or .B:425 or .B:428 or .B:521 or .B:525; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU346[A]
4.007
THR347[A]
3.903
LEU349[A]
4.636
ALA350[A]
3.441
GLU353[A]
2.457
TRP383[A]
4.570
LEU384[A]
3.532
LEU387[A]
3.687
MET388[A]
3.904
LEU391[A]
3.805
ARG394[A]
3.407
PHE404[A]
3.428
MET421[A]
4.630
PHE425[A]
4.696
LEU428[A]
4.995
GLY521[A]
4.965
LEU540[A]
4.748
MET343[B]
4.460
|
|||||
| Ligand Name: [(1'R)-6'-hydroxy-1'-(4-{[(3R)-1-propylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-(1-propylpyrrolidin-3-yl)ethoxy)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | PDB:8DUD | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | Yes | [7] |
| PDB Sequence |
SLTADQMVSA
318 LLDAEPPILY328 SEYDPTRPFS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLES381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQGKEGMVE 423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFLT465 LKSLEEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YVPSYDLLLE542 MLDAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TV3 or .TV32 or .TV33 or :3TV3;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:534 or .A:535 or .A:536 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.361
LEU346
2.970
THR347
3.993
LEU349
4.106
ALA350
3.547
ASP351
2.721
GLU353
2.481
TRP383
3.490
LEU384
3.876
LEU387
3.693
MET388
3.449
LEU391
3.889
|
|||||
| Ligand Name: [(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with ((1'-(4-((1-ethylpyrrolidin-3-yl)methyl)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | PDB:8DUB | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | Yes | [45] |
| PDB Sequence |
LTADQMVSAL
319 LDAEPPILYS329 EFSEASMMGL345 LTNLADRELV355 HMINWAKRVP365 GFVDLTLHDQ 375 VHLLESAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG415 KSVEGMVEIF 425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFTLKS468 LEEKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 KNVVPSYDLL540 LEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TTU or .TTU2 or .TTU3 or :3TTU;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.459
LEU346
3.351
THR347
3.533
LEU349
4.089
ALA350
3.638
ASP351
3.001
GLU353
2.487
LEU354
3.919
TRP383
3.643
LEU384
3.580
LEU387
3.962
MET388
3.632
LEU391
3.870
|
|||||
| Ligand Name: Tetrachlorobisphenol A | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with TCBPA | PDB:4MGB | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [21] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFSTLKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 CKNVVPLSDL539 LLEMLDAHR> Chain B KNSLALSLTA 312 DQMVSALLDA322 EPPILYSEYD332 PRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLEAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKKNVVPL536 SDLLLEMLDA546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XDH or .XDH2 or .XDH3 or :3XDH;style chemicals stick;color identity;select .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:421 or .A:424 or .A:425 or .A:521 or .A:522 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:383 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:425 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
|
LEU346[A]
3.506
THR347[A]
3.949
LEU349[A]
3.488
ALA350[A]
3.454
GLU353[A]
3.514
TRP383[A]
4.475
LEU384[A]
3.982
LEU387[A]
3.495
MET388[A]
3.507
LEU391[A]
3.696
ARG394[A]
4.000
PHE404[A]
3.868
MET421[A]
4.202
ILE424[A]
3.471
PHE425[A]
2.942
GLY521[A]
2.971
MET522[A]
4.846
HIS524[A]
3.744
LEU525[A]
3.455
MET343[B]
4.180
LEU346[B]
3.515
THR347[B]
4.023
LEU349[B]
3.525
ALA350[B]
3.637
GLU353[B]
3.106
TRP383[B]
4.586
LEU384[B]
4.158
LEU387[B]
3.580
MET388[B]
3.633
LEU391[B]
3.763
ARG394[B]
4.175
PHE404[B]
3.694
MET421[B]
3.563
ILE424[B]
3.632
PHE425[B]
3.293
LEU428[B]
4.355
GLY521[B]
3.982
HIS524[B]
2.750
LEU525[B]
3.490
MET528[B]
3.719
|
|||||
| Ligand Name: Zeranol | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with alpha-zearalanol | PDB:4MG8 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [21] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFSTLKS 468 LEEKDHIHRV478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS 518 NKGMEHLYSM528 KCKNVVPLSD538 LLLEMLDAHR548 > Chain B KNSLALSLTA 312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLEAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKKNVVP535 LSDLLLEMLD545 AHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .27J or .27J2 or .27J3 or :327J;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: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:425 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]
4.038
LEU346[A]
3.612
THR347[A]
3.983
LEU349[A]
3.638
ALA350[A]
3.586
GLU353[A]
2.528
LEU384[A]
4.520
LEU387[A]
3.359
MET388[A]
3.557
LEU391[A]
3.518
ARG394[A]
4.367
PHE404[A]
3.984
MET421[A]
3.759
ILE424[A]
3.940
PHE425[A]
3.964
LEU428[A]
3.456
GLY521[A]
3.478
HIS524[A]
2.912
LEU525[A]
3.518
MET528[A]
4.552
MET343[B]
4.066
LEU346[B]
3.689
THR347[B]
3.921
LEU349[B]
3.528
ALA350[B]
3.675
GLU353[B]
2.555
LEU384[B]
4.562
LEU387[B]
3.150
MET388[B]
3.562
LEU391[B]
3.409
ARG394[B]
4.360
PHE404[B]
3.827
MET421[B]
3.699
ILE424[B]
4.053
PHE425[B]
4.122
LEU428[B]
3.483
GLY521[B]
3.612
HIS524[B]
3.062
LEU525[B]
3.563
MET528[B]
4.603
|
|||||
| Ligand Name: [(1'R)-6'-hydroxy-1'-(4-{[(3S)-1-pentylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-((1-pentylpyrrolidin-3-yl)methoxy)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | PDB:8DV5 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [7] |
| PDB Sequence |
SLTADQMVSA
318 LLDAEPPILY328 SEYPFSEASM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTL 372 HDQVHLLESA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR412 NQGKSVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFT465 LKSLEEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMNVVPSYD538 LLLEMLDAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TX9 or .TX92 or .TX93 or :3TX9;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535 or .A:536 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.917
LEU346
3.242
THR347
3.591
LEU349
4.050
ALA350
3.547
ASP351
2.746
GLU353
2.531
LEU354
4.724
TRP383
3.663
LEU384
3.713
LEU387
3.702
MET388
3.696
LEU391
3.710
ARG394
2.819
|
|||||
| Ligand Name: alpha-Zearalenol | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with alpha-zearalenol | PDB:4TUZ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [46] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKKNVV534 PLSDLLLEML544 DAHRL> Chain B SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKKNVVPLSD538 LLLEMLDAHR548 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .36J or .36J2 or .36J3 or :336J;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: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:425 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]
3.761
LEU346[A]
3.431
THR347[A]
3.965
LEU349[A]
3.517
ALA350[A]
3.358
GLU353[A]
2.614
LEU384[A]
4.678
LEU387[A]
3.226
MET388[A]
3.586
LEU391[A]
3.441
ARG394[A]
4.511
PHE404[A]
3.699
MET421[A]
3.582
ILE424[A]
4.023
PHE425[A]
3.989
LEU428[A]
3.381
GLY521[A]
3.540
HIS524[A]
2.970
LEU525[A]
3.532
MET528[A]
4.612
MET343[B]
3.886
LEU346[B]
3.612
THR347[B]
3.875
LEU349[B]
3.481
ALA350[B]
3.357
GLU353[B]
2.616
LEU384[B]
4.667
LEU387[B]
3.368
MET388[B]
3.531
LEU391[B]
3.430
ARG394[B]
4.484
PHE404[B]
3.853
MET421[B]
3.569
ILE424[B]
3.953
PHE425[B]
4.129
LEU428[B]
3.350
GLY521[B]
3.644
HIS524[B]
2.963
LEU525[B]
3.404
MET528[B]
4.444
|
|||||
| Ligand Name: [(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(ethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | PDB:8DUS | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [7] |
| PDB Sequence |
LSLTADQMVS
317 ALLDAEPPIL327 YSEYDPTRPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLESAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKS 417 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKSV533 VPSYDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TWF or .TWF2 or .TWF3 or :3TWF;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:533 or .A:534 or .A:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.380
LEU346
3.295
THR347
3.672
LEU349
3.911
ALA350
3.513
ASP351
2.726
GLU353
2.590
LEU354
3.887
TRP383
3.575
LEU384
3.719
LEU387
3.836
MET388
3.708
LEU391
3.900
|
|||||
| Ligand Name: [(1'R)-6'-hydroxy-1'-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-((<i>R</i>)-2-methylpyrrolidin-1-yl)ethoxy)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | PDB:8DUH | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [7] |
| PDB Sequence |
SLTADQMVSA
318 LLDAEPPILY328 SEYDPTRPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LESAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKSV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKVV534 PSYDLLLEML544
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TVL or .TVL2 or .TVL3 or :3TVL;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:524 or .A:525 or .A:533 or .A:534 or .A:535 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.626
LEU346
3.378
THR347
3.908
LEU349
4.024
ALA350
3.535
ASP351
2.760
GLU353
2.416
LEU354
4.226
TRP383
3.536
LEU384
3.640
LEU387
3.893
MET388
3.718
LEU391
3.747
|
|||||
| Ligand Name: Butylparaben | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with butylparaben | PDB:4MG9 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [21] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFSTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKCKNVVPLS537 DLLLEMLDAH547 R> Chain B NSLALSLTAD 313 QMVSALLDAE323 PPILYSEYDP333 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLEAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFEKDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKKNVVPLSD538 LLLEMLDAHR548
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .27K or .27K2 or .27K3 or :327K;style chemicals stick;color identity;select .A:343 or .A:346 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:424 or .A:428 or .A:521 or .A:524 or .A:525 or .B:343 or .B:346 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: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]
4.857
LEU346[A]
3.736
LEU349[A]
4.428
ALA350[A]
3.781
GLU353[A]
2.205
LEU384[A]
4.855
LEU387[A]
3.515
MET388[A]
4.202
LEU391[A]
3.817
ARG394[A]
3.265
PHE404[A]
3.902
ILE424[A]
4.194
LEU428[A]
4.591
GLY521[A]
3.510
HIS524[A]
4.307
LEU525[A]
3.299
|
|||||
| Ligand Name: [(1'R)-1'-{4-[2-(dimethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(dimethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | PDB:8DUI | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [7] |
| PDB Sequence |
SLTADQMVSA
318 LLDAEPPILY328 SEYFSEASMM343 GLLTNLADRE353 LVHMINWAKR363 VPGFVDLTLH 373 DQVHLLESAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN413 QGKSVEGMVE 423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFTL466 KSLEEKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKVVPSYDL539 LLEMLDA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TVX or .TVX2 or .TVX3 or :3TVX;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:533 or .A:534 or .A:535; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.827
LEU346
3.363
THR347
3.910
LEU349
3.964
ALA350
3.584
ASP351
2.876
GLU353
2.431
TRP383
3.766
LEU384
3.695
LEU387
3.900
MET388
3.628
LEU391
4.006
|
|||||
| Ligand Name: Chlordecone | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with chlordecone | PDB:4MG5 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [21] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFSTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKKNVVPLSD538 LLLEMLDAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .27E or .27E2 or .27E3 or :327E;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:350 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
2.806
LEU346
3.204
THR347
3.634
ALA350
3.526
TRP383
4.756
LEU384
3.421
LEU387
3.714
MET388
3.056
LEU391
3.751
PHE404
3.244
|
|||||
| Ligand Name: Benzyl butyl phthalate | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with benzylbutylphtalate | PDB:4MG6 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [21] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF461 TLKSLEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKKNVVP535 LSDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .27G or .27G2 or .27G3 or :327G;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:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:525; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.931
LEU346
3.653
THR347
4.148
LEU349
3.863
ALA350
4.141
GLU353
3.409
TRP383
4.796
LEU384
3.743
LEU387
3.524
MET388
3.418
LEU391
3.413
|
|||||
| Ligand Name: [(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-((1-ethylazetidin-3-yl)oxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | PDB:8DU6 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [7] |
| PDB Sequence |
LSLTADQMVS
317 ALLDAEPPIL327 YSEFSEASMM343 GLLTNLADRE353 LVHMINWAKR363 VPGFVDLTLH 373 DQVHLLESAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN413 QGKSVEGMVE 423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFTL466 KSLEEKDHIH 476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY 526 SMKNVVPSYD538 LLLEMLDAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TQF or .TQF2 or .TQF3 or :3TQF;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.913
LEU346
3.153
THR347
3.316
LEU349
3.864
ALA350
3.581
ASP351
2.989
GLU353
2.463
TRP383
3.947
LEU384
3.583
LEU387
3.781
MET388
3.517
LEU391
3.852
ARG394
2.941
|
|||||
| Ligand Name: 2,2',4,4'-Tetrahydroxybenzophenone | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with benzophenone-2 | PDB:4MGC | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [21] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPTR335 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLEAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFKSLEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKKNVV534 PLSDLLLEML544 DAHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .27M or .27M2 or .27M3 or :327M;style chemicals stick;color identity;select .A:343 or .A:346 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
|
||||||
| Ligand Name: Ferutinine | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with ferutinine | PDB:4MG7 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [21] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFSTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKCK531 NVVPLSDLLL541 EMLDAHRL> Chain B KNSLALSLTA 312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLEAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKKNVVPL536 SDLLLEMLDA546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .27H or .27H2 or .27H3 or :327H;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:421 or .A:424 or .A:425 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:383 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:425 or .B:428 or .B:521 or .B:524 or .B:525 or .B:528 or .B:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343[A]
4.199
LEU346[A]
3.423
THR347[A]
4.105
LEU349[A]
3.446
ALA350[A]
3.557
GLU353[A]
2.536
TRP383[A]
4.901
LEU384[A]
3.560
LEU387[A]
4.196
MET388[A]
3.748
LEU391[A]
3.838
ARG394[A]
4.124
PHE404[A]
3.839
MET421[A]
3.469
ILE424[A]
3.615
PHE425[A]
3.914
LEU428[A]
3.802
GLY521[A]
3.667
HIS524[A]
3.785
LEU525[A]
4.349
MET528[A]
4.408
MET343[B]
3.591
LEU346[B]
3.427
THR347[B]
3.952
LEU349[B]
3.266
ALA350[B]
3.513
GLU353[B]
2.615
TRP383[B]
4.758
LEU384[B]
3.500
LEU387[B]
4.121
MET388[B]
3.947
LEU391[B]
3.754
ARG394[B]
4.373
PHE404[B]
3.822
MET421[B]
3.905
ILE424[B]
3.922
PHE425[B]
4.192
LEU428[B]
3.922
GLY521[B]
3.492
HIS524[B]
3.777
LEU525[B]
4.170
MET528[B]
4.220
LEU540[B]
4.813
|
|||||
| Ligand Name: [(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-((1-butylpyrrolidin-3-yl)methoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | PDB:8DVB | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | Yes | [47] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLESAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 SVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFSTLKS 468 LEEKDHIHRV478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS 518 NKGMEHLYSM528 KNVVPSYDLL540 LEMLDAHRLH550
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TZI or .TZI2 or .TZI3 or :3TZI;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.858
LEU346
3.441
THR347
3.778
LEU349
4.280
ALA350
3.474
ASP351
2.809
GLU353
2.386
TRP383
3.830
LEU384
3.525
LEU387
4.012
MET388
3.981
LEU391
3.929
ARG394
2.945
|
|||||
| Ligand Name: [(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-((<i>S</i>)-3-methylpyrrolidin-1-yl)ethoxy)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | PDB:8DUG | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [7] |
| PDB Sequence |
SLTADQMVSA
318 LLDAEPPILY328 SEYDFSEASM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTL 372 HDQVHLLESA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR412 NQGKSVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFT465 LKSLEEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMNVVPSYD538 LLLEMLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TVF or .TVF2 or .TVF3 or :3TVF;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.115
LEU346
3.329
THR347
3.830
LEU349
3.994
ALA350
3.675
ASP351
2.706
GLU353
2.502
LEU354
4.690
TRP383
3.641
LEU384
3.865
LEU387
3.782
MET388
3.550
LEU391
3.981
ARG394
3.038
|
|||||
| Ligand Name: 5-(4-Hydroxyphenoxy)-6-(3-Hydroxyphenyl)-7-Methylnaphthalen-2-Ol | Ligand Info | |||||
| Structure Description | Human Estrogen receptor alpha LBD with GW368 | PDB:3DT3 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [48] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSESEASM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTL 372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR412 NQGKCVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFS463 STLKSLEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKNVVP535 LYDLLLEMLD545 AHRLHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .369 or .3692 or .3693 or :3369;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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: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
|
MET343
3.767
LEU346
3.639
THR347
3.361
LEU349
4.115
ALA350
3.464
ASP351
4.950
GLU353
2.618
TRP383
3.777
LEU384
4.454
LEU387
3.788
|
|||||
| Ligand Name: [(1'R)-6'-hydroxy-1'-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3,4-dihydroisoquinolin-2(1H)-yl)(phenyl)methanone | PDB:8DU9 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [7] |
| PDB Sequence |
TADQMVSALL
320 DAEPPILYSP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG366 FVDLTLHDQV 376 HLLESAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK416 SVEGMVEIFD 426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYLKSLEEK472 DHIHRVLDKI 482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM522 EHLYSMVVPS 536 YDLLLEMLDA546 H
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TT5 or .TT52 or .TT53 or :3TT5;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:524 or .A:525 or .A:533 or .A:534 or .A:535 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.354
LEU346
3.078
THR347
3.855
LEU349
3.552
ALA350
3.666
ASP351
3.166
GLU353
2.592
LEU354
3.720
TRP383
3.766
LEU384
3.702
LEU387
3.720
MET388
3.592
LEU391
3.960
|
|||||
| Ligand Name: 1-[4-(Octahydro-pyrido[1,2-A]pyrazin-2-YL)-phenyl]-2-phenyl-1,2,3,4-tetrahydro-isoquinolin-6-OL | Ligand Info | |||||
| Structure Description | X-ray structure of ERalpha LBD bound to a tetrahydroisoquinoline SERM ligand at 2.05A resolution | PDB:1XQC | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [49] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSESMMGLL346 TNLADRELVH356 MINWAKRVPG366 FVDLTLHDQV 376 HLLESAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK416 SVEGMVEIFD 426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFSTLKS468 LEEKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 PLYDLLLEML544 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 .AEJ or .AEJ2 or .AEJ3 or :3AEJ;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 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:419 or .A:420 or .A:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:536 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.762
LEU346
3.691
THR347
3.830
LEU349
4.079
ALA350
3.456
ASP351
2.754
GLU353
2.775
LEU354
4.045
TRP383
3.512
LEU384
3.935
LEU387
3.575
MET388
4.169
LEU391
3.941
|
|||||
| Ligand Name: (2e)-3-{4-[(1r)-2-(4-Fluorophenyl)-6-Hydroxy-1-Methyl-1,2,3,4-Tetrahydroisoquinolin-1-Yl]phenyl}prop-2-Enoic Acid | Ligand Info | |||||
| Structure Description | ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methy l-1,2,3,4- tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid | PDB:5T92 | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [50] |
| PDB Sequence |
LTADQMVSAL
319 LDAEPPILYS329 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF367 VDLTLHDQVH 377 LLESAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLGMVEIFD426 MLLATSSRFR 436 MMNLQGEEFV446 CLKSIILLNS456 GHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ 502 RLAQLLLILS512 HIRHMSNKGM522 EHL
|
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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 .77W or .77W2 or .77W3 or :377W;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:425 or .A:428 or .A:520 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
|
MET343
4.594
LEU346
3.837
THR347
3.593
LEU349
4.026
ALA350
3.622
ASP351
4.433
GLU353
2.529
TRP383
3.786
LEU384
3.572
LEU387
3.373
MET388
3.621
|
|||||
| Ligand Name: 2-Phenyl-1-[4-(2-piperidin-1-YL-ethoxy)-phenyl]-1,2,3,4-tetrahydro-isoquinolin-6-OL | Ligand Info | |||||
| Structure Description | The Structure of Estrogen Receptor in Complex with a Selective and Potent Tetrahydroisochiolin Ligand. | PDB:1UOM | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | Yes | [51] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLESAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 SVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLP535 LYDLLLEMLD545 AH
|
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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 .PTI or .PTI2 or .PTI3 or :3PTI;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:536 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.577
LEU346
3.665
THR347
3.517
LEU349
3.975
ALA350
3.633
ASP351
2.944
GLU353
2.701
LEU354
3.960
TRP383
3.587
LEU384
3.711
LEU387
3.549
MET388
3.742
|
|||||
| Ligand Name: N-[(1r)-3-(4-Hydroxyphenyl)-1-Methylpropyl]-2-(2-Phenyl-1h-Indol-3-Yl)acetamide | Ligand Info | |||||
| Structure Description | Human estrogen receptor alpha ligand-binding domain in complex with compound 1D | PDB:2IOK | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [52] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYEASM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTL 372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR412 NQGKCVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFL462 SSTLKSLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKPLY537 DLLLEML
|
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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 .IOK or .IOK2 or .IOK3 or :3IOK;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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 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
|
MET343
3.282
LEU346
3.846
THR347
3.925
LEU349
3.563
ALA350
3.649
GLU353
2.298
TRP383
4.310
LEU384
3.394
LEU387
3.818
MET388
2.941
LEU391
3.783
ARG394
4.084
PHE404
3.582
|
|||||
| Ligand Name: (2e)-3-(4-{(1r)-6-Hydroxy-1-Methyl-2-[4-(Propan-2-Yl)phenyl]-1,2,3,4-Tetrahydroisoquinolin-1-Yl}phenyl)prop-2-Enoic Acid | Ligand Info | |||||
| Structure Description | ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2 -yl)phenyl]-1,2,3,4- tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid | PDB:5T97 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [50] |
| PDB Sequence |
LTADQMVSAL
319 LDAEPPILYM343 GLLTNLADRE353 LVHMINWAKR363 VPGFVDLTLH373 DQVHLLESAW 383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLGMV422 EIFDMLLATS432 SRFRMMNLQG 442 EEFVCLKSII452 LLNSGHIHRV478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL 508 LILSHIRHMS518 NKGMEHL
|
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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 .782 or .7822 or .7823 or :3782;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:520 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
|
MET343
3.772
LEU346
3.996
THR347
3.619
LEU349
4.450
ALA350
3.509
ASP351
2.708
GLU353
2.697
TRP383
3.895
LEU384
3.490
LEU387
3.833
MET388
3.647
LEU391
3.771
|
|||||
| Ligand Name: 16alpha-Hydroxyestrone | Ligand Info | |||||
| Structure Description | Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and 16-alpha-hydroxy-estrone ((8S,9R,13S,14R,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15, 16-octahydro-6H-cyclopenta[a]phenanthren-17-one | PDB:3HLV | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [53] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLTLKS 468 LEEKDHIHRV478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS 518 NKGMEHLYSM528 KCKNVVPLSD538 LLLEMLDAHR548
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J2Z or .J2Z2 or .J2Z3 or :3J2Z;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: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
|
||||||
| Ligand Name: (~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid | Ligand Info | |||||
| Structure Description | ERa_L536S (L536S/C381S/C471S,C530S) in complex with a tricyclic indole (compound 6) | PDB:6SUO | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [54] |
| PDB Sequence |
GSHMALSLTA
312 DQMVSALLDA322 EPPILYSEYE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ESAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKSVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TEEKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 PSYDLLLEML544 DAHRLHAP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LVH or .LVH2 or .LVH3 or :3LVH;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:535; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.232
LEU346
3.312
THR347
3.512
LEU349
3.789
ALA350
3.734
ASP351
4.992
GLU353
3.324
TRP383
4.092
LEU384
3.422
LEU387
3.676
MET388
3.675
|
|||||
| Ligand Name: Bridged tetracyclic indole | Ligand Info | |||||
| Structure Description | ERa_L536S (L536S/C381S/C471S,C530S) in complex with a bridged tetracyclic indole (compound 8) | PDB:6SQ0 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [54] |
| PDB Sequence |
GSHMALSLTA
312 DQMVSALLDA322 EPPILYSEEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 SAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKSVEG 420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 FLEEKDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MPSYDLLLEM543 LDAHRLHAP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LRQ or .LRQ2 or .LRQ3 or :3LRQ;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.500
LEU346
3.313
THR347
3.304
LEU349
3.940
ALA350
3.772
GLU353
3.531
TRP383
4.301
LEU384
3.633
LEU387
3.900
MET388
3.837
LEU391
3.938
|
|||||
| Ligand Name: US10131663, Example 6 | Ligand Info | |||||
| Structure Description | Oestrogen receptor ligand binding domain in complex with compound 16 | PDB:6ZOQ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [55] |
| PDB Sequence |
GSHMALSLTA
312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLESA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGKSGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVEEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMNVVPSYD538 LLLEMLDAHR548 LHAP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QNE or .QNE2 or .QNE3 or :3QNE;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:521 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.802
LEU346
3.436
THR347
3.698
LEU349
4.341
ALA350
3.550
ASP351
3.029
GLU353
2.687
LEU354
4.160
TRP383
3.998
LEU384
3.653
LEU387
3.206
MET388
3.443
LEU391
3.593
ARG394
3.188
|
|||||
| Ligand Name: 3-(1-(4-Chlorophenyl)-3,4-Dihydro-1h-Pyrido(3,4-B)indol-2(9h)-Yl)propanoic Acid | Ligand Info | |||||
| Structure Description | Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist | PDB:5AAU | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [15] |
| PDB Sequence |
GSHMALSLTA
312 DQMVSALLDA322 EPPILYSEYS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLES381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQGKSVEGM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF461 EEKDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMV 533 VPSYDLLLEM543 LDAHRLHAP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XBR or .XBR2 or .XBR3 or :3XBR;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:421 or .A:424 or .A:428 or .A:520 or .A:521 or .A:524 or .A:525 or .A:533 or .A:534 or .A:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.741
LEU346
3.075
THR347
3.334
LEU349
3.754
ALA350
3.697
GLU353
3.412
TRP383
3.947
LEU384
3.962
LEU387
3.598
MET388
4.153
LEU391
3.951
ARG394
3.829
|
|||||
| Ligand Name: (2E)-3-{4-[(1E)-1,2-Diphenylbut-1-enyl]phenyl}acrylic acid | Ligand Info | |||||
| Structure Description | Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist | PDB:5AAV | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [15] |
| PDB Sequence |
> Chain A
GSHMALSLTA 312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLESA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFEEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMVVPSYDL539 LLEMLDAHRL549 HA> Chain B LALSLTADQM 315 VSALLDAEPP325 ILYSERPFSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ESAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKSMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGKDHIH476 RVLDKITDTL 486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY526 YDLLLEMLD |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GW5 or .GW52 or .GW53 or :3GW5;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:533 or .A:534 or .A:535 or .B:343 or .B:346 or .B:347 or .B:349 or .B:350 or .B:351 or .B:353 or .B:383 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
|
MET343[A]
4.044
LEU346[A]
3.456
THR347[A]
3.593
LEU349[A]
3.896
ALA350[A]
3.451
ASP351[A]
3.929
GLU353[A]
3.386
TRP383[A]
3.734
LEU384[A]
3.836
LEU387[A]
3.873
MET388[A]
3.926
LEU391[A]
3.893
ARG394[A]
4.341
PHE404[A]
3.766
MET421[A]
3.704
ILE424[A]
3.941
LEU428[A]
3.625
GLY521[A]
3.560
HIS524[A]
4.047
LEU525[A]
3.774
MET528[A]
4.782
VAL533[A]
3.702
VAL534[A]
3.938
PRO535[A]
3.404
MET343[B]
3.667
LEU346[B]
3.312
THR347[B]
3.487
LEU349[B]
3.873
ALA350[B]
3.562
ASP351[B]
4.635
GLU353[B]
3.327
TRP383[B]
3.890
LEU384[B]
3.972
LEU387[B]
3.839
MET388[B]
3.925
LEU391[B]
4.506
ARG394[B]
4.515
PHE404[B]
3.730
MET421[B]
3.887
ILE424[B]
4.044
LEU428[B]
3.557
GLY521[B]
3.690
HIS524[B]
4.345
LEU525[B]
3.748
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine | Ligand Info | |||||
| Structure Description | Oestrogen receptor ligand binding domain in complex with compound 28 | PDB:6ZOR | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [55] |
| PDB Sequence |
GSHMALSLTA
312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLESA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGKSVEGMV422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTLE 470 EKDHIHRVLD480 KITDTLIHLM490 AKAGLTLQQQ500 HQRLAQLLLI510 LSHIRHMSNK 520 GMEHLYSMVV534 PSYDLLLEML544 DAHRLHAP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QNH or .QNH2 or .QNH3 or :3QNH;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:404 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:533 or .A:534 or .A:535 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.724
LEU346
3.313
THR347
3.450
LEU349
4.232
ALA350
3.751
ASP351
2.785
GLU353
2.727
LEU354
3.812
TRP383
4.078
LEU384
3.557
LEU387
3.214
MET388
3.385
LEU391
3.720
|
|||||
| Ligand Name: 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine | Ligand Info | |||||
| Structure Description | Oestrogen receptor ligand binding domain in complex with compound 18 | PDB:6ZOS | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [55] |
| PDB Sequence |
GSHMALSLTA
312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLESA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGKSVEGMV422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 SKNVVPSYDL539 LLEMLDAHRL549 HAP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QNK or .QNK2 or .QNK3 or :3QNK;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:521 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.154
LEU346
3.336
THR347
3.360
LEU349
3.969
ALA350
3.657
ASP351
2.916
GLU353
2.703
LEU354
4.313
TRP383
3.838
LEU384
3.901
LEU387
3.164
MET388
3.404
LEU391
3.530
ARG394
3.386
|
|||||
| Ligand Name: Estradiol-Pyridinium Tetraacetic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of estradiol derived metal chelate and estrogen receptor-ligand binding domain complex | PDB:2YAT | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [56] |
| PDB Sequence |
SKKNSLALSL
310 TADQMVSALL320 DAEPPILYSE330 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 SAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNEIFDMLL 429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFSTLKSLEE471 KDHIHRVLDK 481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG521 MEHLYSMKSK 531 NVVPLYDLLL541 EMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EEU or .EEU2 or .EEU3 or :3EEU;style chemicals stick;color identity;select .A:342 or .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:410 or .A:423 or .A:424 or .A:425 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
|
MET342
3.254
MET343
3.733
LEU346
3.573
THR347
4.846
LEU349
4.319
ALA350
3.813
GLU353
2.471
LEU384
4.068
LEU387
3.816
MET388
3.747
LEU391
3.856
|
|||||
| Ligand Name: Propylparaben | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with propylparaben | PDB:4TV1 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [46] |
| PDB Sequence |
> Chain A
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> Chain B LALSLTADQM 315 VSALLDAEPP325 ILYSEYDPTR335 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLEAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFEKDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .36M or .36M2 or .36M3 or :336M;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:421 or .A:525 or .B:346 or .B:347 or .B:349 or .B:350 or .B:353 or .B:383 or .B:384 or .B:387 or .B:388 or .B:391 or .B:394 or .B:404 or .B:525 or .B:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343[A]
3.987
LEU346[A]
3.726
THR347[A]
4.109
LEU349[A]
4.206
ALA350[A]
3.989
GLU353[A]
2.445
TRP383[A]
4.466
LEU384[A]
4.280
LEU387[A]
3.631
MET388[A]
4.337
LEU391[A]
4.009
ARG394[A]
3.074
PHE404[A]
3.937
MET421[A]
4.712
LEU525[A]
3.841
|
|||||
| Ligand Name: Bisphenol AF | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-AF | PDB:3UUA | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [23] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFSTLK 467 SLEEKDHIHR477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKCKNVVPLS537 DLLLEMLDAH547 R> Chain B SLALSLTADQ 314 MVSALLDAEP324 PILYSEYPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LEAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKCVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFKDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 KNVVPLSDLL540 LEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0CZ or .0CZ2 or .0CZ3 or :30CZ;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:521 or .A:536 or .A:540 or .B:343 or .B:346 or .B:347 or .B:350 or .B:353 or .B:383 or .B:384 or .B:387 or .B:391 or .B:394 or .B:404 or .B:421 or .B:424 or .B:521 or .B:524 or .B:525 or .B:528 or .B:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343[A]
3.196
LEU346[A]
3.186
THR347[A]
2.459
LEU349[A]
4.699
ALA350[A]
3.913
GLU353[A]
2.554
LEU384[A]
2.978
LEU387[A]
3.657
MET388[A]
3.381
LEU391[A]
3.855
ARG394[A]
3.299
PHE404[A]
3.118
MET421[A]
3.415
ILE424[A]
4.530
PHE425[A]
4.033
LEU428[A]
4.176
GLY521[A]
4.977
LEU536[A]
4.410
LEU540[A]
4.008
MET343[B]
3.460
LEU346[B]
2.897
THR347[B]
3.420
ALA350[B]
3.154
GLU353[B]
3.183
TRP383[B]
4.227
LEU384[B]
3.113
LEU387[B]
4.291
LEU391[B]
4.387
ARG394[B]
4.063
PHE404[B]
4.030
MET421[B]
3.507
ILE424[B]
2.883
GLY521[B]
4.012
HIS524[B]
2.838
LEU525[B]
3.273
MET528[B]
4.285
LEU540[B]
4.273
|
|||||
| Ligand Name: Bisphenol C | Ligand Info | |||||
| Structure Description | Crystal structure of hERa-LBD (wt) in complex with bisphenol-C | PDB:3UUC | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [23] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 REASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLEAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGEGM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF461 SLEEKDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKYDLLLEML544
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0D1 or .0D12 or .0D13 or :30D1;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:421 or .A:424 or .A:425 or .A:428 or .A:525; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-{[(2-Chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide | PDB:7RKE | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [35] |
| PDB Sequence |
LSLTADQMVS
317 ALLDAEPPIL327 YSFSEASMMG344 LLTNLADREL354 VHMINWAKRV364 PGFVDLTLHD 374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ414 GMVEIFDMLL 429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TLEEKDHIHR477 VLDKITDTLI 487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS527 MKCKNVVPLS 537 DLLLEMLDAH547
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5VP or .5VP2 or .5VP3 or :35VP;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:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.695
LEU346
3.429
THR347
4.311
LEU349
3.277
ALA350
3.548
GLU353
2.538
TRP383
4.177
LEU384
3.711
LEU387
3.879
MET388
4.328
LEU391
3.897
ARG394
4.187
|
|||||
| Ligand Name: 2-(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-isoindol-5-ol | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with 2-(2-Chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)isoindolin-5-ol and GRIP Peptide | PDB:7RNM | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [57] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEASMMGL345 LTNLADRELV355 HMINWAKRVP365 GFVDLTLHDQ 375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG415 MVEIFDMLLA 430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 LEEKDHIHRV478 LDKITDTLIH 488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM528 KCKNVVPLSD 538 LLLEMLDAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .61Z or .61Z2 or .61Z3 or :361Z;style chemicals stick;color identity;select .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:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU346
3.756
THR347
3.478
LEU349
4.009
ALA350
3.685
GLU353
2.567
TRP383
4.119
LEU384
4.253
LEU387
3.279
MET388
4.530
LEU391
3.906
ARG394
2.810
|
|||||
| Ligand Name: 3-{[(2-Chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 3-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide | PDB:7SFO | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [58] |
| PDB Sequence |
LSLTADQMVS
317 ALLDAEPPIL327 YSFSEASMMG344 LLTNLADREL354 VHMINWAKRV364 PGFVDLTLHD 374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ414 GMVEIFDMLL 429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TLEEKDHIHR477 VLDKITDTLI 487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS527 MKCKNVVPLS 537 DLLLEMLDAH547
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .98L or .98L2 or .98L3 or :398L;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:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 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
3.555
LEU346
3.456
THR347
4.328
LEU349
3.976
ALA350
3.795
GLU353
2.549
TRP383
3.930
LEU384
3.738
LEU387
3.500
MET388
4.143
LEU391
3.860
ARG394
3.153
|
|||||
| Ligand Name: 4,4'-[(1z)-1-(4-Ethoxyphenyl)but-1-Ene-1,2-Diyl]diphenol | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Ethoxytriphenylethylene and GRIP Peptide | PDB:5T1Z | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [12] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEMAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 CKNVVPLSDL539 LLEMLDAHRL549
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q97 or .Q972 or .Q973 or :3Q97;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540 or .A:544; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.950
LEU346
3.814
THR347
3.670
LEU349
4.373
ALA350
3.591
GLU353
2.535
TRP383
3.662
LEU384
3.814
LEU387
3.553
MET388
4.217
LEU391
3.950
ARG394
2.947
|
|||||
| Ligand Name: 4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with 3OHTPE and GRIP Peptide | PDB:6D0F | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [59] |
| PDB Sequence |
LTADQMVSAL
319 LDAEPPILYS329 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV368 DLTLHDQVHL 378 LECAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGMVE423 IFDMLLATSS 433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTLEE471 KDHIHRVLDK481 ITDTLIHLMA 491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG521 MEHLYSMKSD538 LLLEMLDAH |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FYS or .FYS2 or .FYS3 or :3FYS;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:424 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:540 or .A:544; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.988
LEU346
3.527
THR347
3.416
LEU349
4.021
ALA350
3.726
GLU353
2.483
TRP383
4.123
LEU384
4.026
LEU387
3.480
MET388
4.109
LEU391
3.641
|
|||||
| Ligand Name: 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Desmethyl ICI164,384 Derivative | PDB:7R62 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [60] |
| PDB Sequence |
TADQMVSALL
320 DAEPPILYSE330 YDPTRPFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 SAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKSVEG 420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 FSTLKSLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKSVV534 PSYDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3YJ or .3YJ2 or .3YJ3 or :33YJ;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:521 or .A:524 or .A:525 or .A:528 or .A:533 or .A:534 or .A:535 or .A:536 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.898
LEU346
3.409
THR347
4.086
LEU349
4.391
ALA350
3.509
ASP351
2.838
GLU353
2.642
LEU354
3.873
TRP383
4.089
LEU384
4.091
LEU387
3.276
MET388
3.706
LEU391
3.797
ARG394
3.522
|
|||||
| Ligand Name: (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with OP1074 | PDB:5UFX | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [61] |
| PDB Sequence |
SLTADQMVSA
318 LLDAEPPILY328 SEYDPPFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 SAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKSVEG 420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 FTLKSLEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKSKNV533 VPSYDLLLEM543 LDAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .86Y or .86Y2 or .86Y3 or :386Y;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:520 or .A:521 or .A:524 or .A:525 or .A:528 or .A:532 or .A:533 or .A:534 or .A:535 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.034
LEU346
3.473
THR347
3.541
LEU349
3.613
ALA350
3.528
ASP351
2.796
GLU353
2.607
LEU354
4.118
TRP383
3.814
LEU384
4.034
LEU387
3.949
MET388
3.731
LEU391
3.855
ARG394
3.775
|
|||||
| Ligand Name: (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with OP1154 | PDB:5UFW | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | Yes | [61] |
| PDB Sequence |
SLTADQMVSA
318 LLDAEPPILY328 SEYDPTRPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LESAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKSV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKSK531 NVVPSYDLLL541 EMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .86V or .86V2 or .86V3 or :386V;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:520 or .A:521 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.015
LEU346
3.497
THR347
3.548
LEU349
3.640
ALA350
3.530
ASP351
2.685
GLU353
2.595
LEU354
3.795
TRP383
3.719
LEU384
3.990
LEU387
3.973
MET388
3.769
LEU391
3.799
ARG394
3.703
|
|||||
| Ligand Name: (2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with OP1156 | PDB:6C42 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [61] |
| PDB Sequence |
TADQMVSALL
320 DAEPPILYSE330 YDPPFSEASM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTL 372 HDQVHLLESA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR412 NQGKSVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFS464 TLKSLEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKSKNVV534 PSYDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .85M or .85M2 or .85M3 or :385M;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:520 or .A:521 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.197
LEU346
3.393
THR347
3.547
LEU349
3.671
ALA350
3.530
ASP351
2.805
GLU353
2.978
LEU354
3.984
TRP383
3.702
LEU384
4.266
LEU387
3.948
MET388
3.749
LEU391
4.043
|
|||||
| Ligand Name: 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide | Ligand Info | |||||
| Structure Description | Estrogen Receptor Alpha Ligand Binding Domain in Complex with Aliphatic SERD S-C10(15) | PDB:7N9O | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [62] |
| PDB Sequence |
SLTADQMVSA
318 LLDAEPPILY328 SEYDPTRPFS341 MMGLLTNLAD351 RELVHMINWA361 KRVPGFVDLT 371 LHDQVHLLES381 AWLEILMIGL391 VWRSMEHPGK401 LLFAPNLLLD411 RNQGKSVEGM 421 VEIFDMLLAT431 SSRFRMMNLQ441 GEEFVCLKSI451 ILLNSGVYTF461 LSSTLKSLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKSK531 NVVPSYDLLL541 EMLDAHRLH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5YR or .5YR2 or .5YR3 or :35YR;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:521 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535 or .A:536 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.685
LEU346
2.910
THR347
3.755
LEU349
4.169
ALA350
3.505
ASP351
3.250
GLU353
2.484
LEU354
4.656
TRP383
3.728
LEU384
4.320
LEU387
3.321
MET388
3.755
LEU391
3.791
ARG394
3.088
|
|||||
| Ligand Name: (2S,3R)-3-(4-Hydroxyphenyl)-2-(4-{[(2R)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-OL | Ligand Info | |||||
| Structure Description | HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 19 | PDB:1XPC | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [63] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMKCKNVVPL536 YDLLLEMLDA546 HRLHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AIT or .AIT2 or .AIT3 or :3AIT;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:520 or .A:521 or .A:524 or .A:525 or .A:530 or .A:531 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.258
LEU346
3.382
THR347
3.638
LEU349
3.839
ALA350
3.616
ASP351
2.882
GLU353
2.715
LEU354
3.742
TRP383
3.637
LEU384
3.893
LEU387
3.563
MET388
3.965
LEU391
3.991
|
|||||
| Ligand Name: (2S,3R)-2-(4-{2-[(3S,4S)-3,4-Dimethylpyrrolidin-1-YL]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-OL | Ligand Info | |||||
| Structure Description | HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 16 | PDB:1XP6 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [63] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMKCKNVVPL536 YDLLLEMLDA546 HRLHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AIU or .AIU2 or .AIU3 or :3AIU;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:520 or .A:521 or .A:524 or .A:525 or .A:530 or .A:531 or .A:536 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.114
LEU346
3.417
THR347
3.647
LEU349
3.832
ALA350
3.590
ASP351
2.617
GLU353
2.692
LEU354
3.507
TRP383
3.552
LEU384
4.086
LEU387
3.472
MET388
3.901
LEU391
4.019
|
|||||
| Ligand Name: (E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid | Ligand Info | |||||
| Structure Description | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 5. | PDB:5FQV | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [64] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ESAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKSVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFTLKSLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPSYDLLLE542 MLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VQI or .VQI2 or .VQI3 or :3VQI;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.613
LEU346
3.753
THR347
3.675
LEU349
3.517
ALA350
3.636
ASP351
3.243
GLU353
2.780
TRP383
4.208
LEU384
3.972
LEU387
3.737
MET388
3.643
LEU391
4.044
|
|||||
| Ligand Name: (2S,3R)-2-(4-{2-[(3R,4R)-3,4-Dimethylpyrrolidin-1-YL]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-OL | Ligand Info | |||||
| Structure Description | HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 15 | PDB:1XP1 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [63] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMKCKNVVPL536 YDLLLEMLDA546 HRLHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AIH or .AIH2 or .AIH3 or :3AIH;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:520 or .A:521 or .A:524 or .A:525 or .A:530 or .A:531 or .A:536 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.307
LEU346
3.460
THR347
3.575
LEU349
3.770
ALA350
3.599
ASP351
2.698
GLU353
2.723
LEU354
3.398
TRP383
3.373
LEU384
4.171
LEU387
3.525
MET388
3.910
LEU391
3.939
|
|||||
| Ligand Name: (2S,3R)-3-(4-Hydroxyphenyl)-2-(4-{[(2S)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-OL | Ligand Info | |||||
| Structure Description | HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 18 | PDB:1XP9 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [63] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMKCKNVVPL536 YDLLLEMLDA546 HRLHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AIJ or .AIJ2 or .AIJ3 or :3AIJ;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:520 or .A:521 or .A:524 or .A:525 or .A:530 or .A:531 or .A:536 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.373
LEU346
3.448
THR347
3.567
LEU349
3.790
ALA350
3.645
ASP351
2.602
GLU353
2.709
LEU354
3.552
TRP383
3.622
LEU384
4.062
LEU387
3.429
MET388
3.930
LEU391
4.011
|
|||||
| Ligand Name: (3AS,4R,9BR)-4-(4-Hydroxyphenyl)-1,2,3,3A,4,9B-hexahydrocyclopenta[C]chromen-9-OL | Ligand Info | |||||
| Structure Description | Benzopyrans as Selective Estrogen Receptor b Agonists (SERBAs). Part 2: Structure Activity Relationship Studies on the Benzopyran Scaffold. | PDB:2POG | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | Yes | [65] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYASMM343 GLLTNLADRE353 LVHMINWAKR363 VPGFVDLTLH 373 DQVHLLESAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN413 QGKSVEGMVE 423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFLS463 STLKSLEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKVPLY537 DLLLEMLDAH547 RLH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WST or .WST2 or .WST3 or :3WST;style chemicals stick;color identity;select .A:343 or .A:346 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:421 or .A:424 or .A:425 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
|
||||||
| Ligand Name: (E)-3-[4-[(1R)-6-hydroxy-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid | Ligand Info | |||||
| Structure Description | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 2. | PDB:5FQR | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | Yes | [64] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ESAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKSVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFTLKSLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMVPSY537 DLLLEMLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QHG or .QHG2 or .QHG3 or :3QHG;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:534 or .A:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.297
LEU346
3.654
THR347
3.614
LEU349
4.123
ALA350
3.497
ASP351
3.522
GLU353
2.586
TRP383
4.080
LEU384
3.887
LEU387
3.741
MET388
3.760
|
|||||
| Ligand Name: (E)-3-[4-[(1R,3R)-6-hydroxy-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid | Ligand Info | |||||
| Structure Description | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 1. | PDB:5FQP | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | Yes | [64] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLESAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 SVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMKCKNVVPS536 YDLLLEMLDA546 HR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GQD or .GQD2 or .GQD3 or :3GQD;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.331
LEU346
3.532
THR347
3.530
LEU349
4.232
ALA350
3.571
ASP351
3.670
GLU353
2.651
TRP383
4.125
LEU384
3.879
LEU387
3.825
MET388
3.902
LEU391
4.057
ARG394
3.462
|
|||||
| Ligand Name: (2R,3R,4S)-3-(4-Hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-OL | Ligand Info | |||||
| Structure Description | Human estrogen receptor alpha ligand-binding domain in complex with compound 4 | PDB:1YIM | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [66] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMKCKNVVPL536 YDLLLEMLDA546 HRLHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CM4 or .CM42 or .CM43 or :3CM4;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:520 or .A:521 or .A:524 or .A:525 or .A:530 or .A:531 or .A:536 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.294
LEU346
3.243
THR347
3.558
LEU349
3.831
ALA350
3.528
ASP351
2.593
GLU353
2.668
LEU354
3.682
TRP383
3.394
LEU384
4.206
LEU387
3.459
MET388
4.148
LEU391
3.727
|
|||||
| Ligand Name: (2S,3R)-2-(4-(2-(Piperidin-1-YL)ethoxy)phenyl)-2,3-dihydro-3-(4-hydroxyphenyl)benzo[B][1,4]oxathiin-6-OL | Ligand Info | |||||
| Structure Description | Human Estrogen Receptor Alpha Ligand-binding Domain in Complex with the Antagonist Ligand 4-D | PDB:1SJ0 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [67] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMKCVVPLYD538 LLLEMLDAHR548 LHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E4D or .E4D2 or .E4D3 or :3E4D;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:520 or .A:521 or .A:524 or .A:525 or .A:530 or .A:536 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.400
LEU346
3.385
THR347
3.708
LEU349
4.524
ALA350
3.431
ASP351
3.007
GLU353
3.030
LEU354
3.684
TRP383
3.626
LEU384
4.179
LEU387
3.317
MET388
3.904
LEU391
4.129
|
|||||
| Ligand Name: 6-(4-Methylsulfonyl-phenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-OL | Ligand Info | |||||
| Structure Description | A SERM Designed for the Treatment of Uterine Leiomyoma with Unique Tissue Specificity for Uterus and Ovaries in Rats | PDB:2AYR | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [68] |
| 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 YSMKSKNVVP535 LYDLLLEMLD545 AHRLHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L4G or .L4G2 or .L4G3 or :3L4G;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 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:419 or .A:420 or .A:421 or .A:424 or .A:428 or .A:520 or .A:521 or .A:524 or .A:525 or .A:528 or .A:529 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.395
LEU346
3.442
THR347
3.512
LEU349
3.936
ALA350
3.758
ASP351
2.746
GLU353
2.534
LEU354
3.822
TRP383
3.649
LEU384
4.061
LEU387
3.520
MET388
3.921
LEU391
3.761
ARG394
2.762
|
|||||
| Ligand Name: (E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid | Ligand Info | |||||
| Structure Description | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 3. | PDB:5FQS | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [64] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ESAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKSVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFTLKSLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPSYDLLLE542 MLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J0W or .J0W2 or .J0W3 or :3J0W;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.218
LEU346
3.829
THR347
3.583
LEU349
4.366
ALA350
3.627
ASP351
3.666
GLU353
2.636
TRP383
4.100
LEU384
3.869
LEU387
3.833
MET388
3.728
LEU391
3.994
|
|||||
| Ligand Name: (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol | Ligand Info | |||||
| Structure Description | Estrogen receptor alpha ligand-binding domain complxed to a benzopyran ligand | PDB:2Q70 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [69] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDPSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ESAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKSVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFLSSTLKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMV534 PLYDLLLEML544 DAHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DC8 or .DC82 or .DC83 or :3DC8;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:420 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
|
MET343
4.052
LEU346
3.772
THR347
4.118
LEU349
3.953
ALA350
3.743
GLU353
2.504
TRP383
3.969
LEU384
3.598
LEU387
3.550
MET388
4.488
|
|||||
| Ligand Name: (E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid | Ligand Info | |||||
| Structure Description | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 4. | PDB:5FQT | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [64] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ESAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKSVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFTLKSLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPSYDLLLE542 MLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7QN or .7QN2 or .7QN3 or :37QN;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.084
LEU346
3.533
THR347
3.470
LEU349
4.308
ALA350
3.582
ASP351
3.534
GLU353
2.703
TRP383
4.043
LEU384
3.998
LEU387
3.407
MET388
3.727
LEU391
3.643
ARG394
3.606
|
|||||
| Ligand Name: [6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone | Ligand Info | |||||
| Structure Description | Estrogen receptor alpha ligand-binding domain complexed to a SERM | PDB:2R6W | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [24] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYASMM343 GLLTNLADRE353 LVHMINWAKR363 VPGFVDLTLH 373 DQVHLLESAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN413 QGKSVEGMVE 423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFLS463 STLKSLEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYVPLYDLL540 LEMLDAHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LLB or .LLB2 or .LLB3 or :3LLB;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:521 or .A:524 or .A:525 or .A:536 or .A:539 or .A:543; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.989
LEU346
3.434
THR347
3.441
LEU349
4.232
ALA350
3.432
ASP351
2.789
GLU353
2.467
LEU354
3.249
TRP383
3.784
LEU384
4.072
LEU387
3.482
MET388
3.873
LEU391
3.961
|
|||||
| Ligand Name: (2R,3R,4S)-5-Fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]chroman-6-OL | Ligand Info | |||||
| Structure Description | Human estrogen receptor alpha ligand-binding domain in complex with compound 3F | PDB:1YIN | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [66] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLSSTL 466 KSLEEKDHIH476 RVLDKITDTL486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH 516 MSNKGMEHLY526 SMVVPLYDLL540 LEMLDAHRLH550 A
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CM3 or .CM32 or .CM33 or :3CM3;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 or .A:383 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:520 or .A:521 or .A:524 or .A:525 or .A:536 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.951
LEU346
3.090
THR347
3.698
LEU349
4.154
ALA350
3.468
ASP351
2.706
GLU353
2.784
LEU354
3.446
TRP383
3.437
LEU384
4.224
LEU387
3.621
MET388
3.801
|
|||||
| Ligand Name: (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol | Ligand Info | |||||
| Structure Description | Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist | PDB:2QE4 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [70] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEPFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 SAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKSVEG 420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 KDHIHRVLDK 481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG521 MEHLYSM |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JJ3 or .JJ32 or .JJ33 or :3JJ3;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:421 or .A:424 or .A:425 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
|
MET343
4.075
LEU346
3.553
THR347
3.609
LEU349
3.850
ALA350
3.697
GLU353
2.818
TRP383
3.609
LEU384
4.109
LEU387
3.692
MET388
3.817
LEU391
4.202
|
|||||
| Ligand Name: 2-(4-Hydroxyphenyl)benzo[b]thiophen-6-ol | Ligand Info | |||||
| Structure Description | HUMAN OESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH RALOXIFENE CORE AND TIF2 NRBOX2 PEPTIDE | PDB:1GWQ | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [71] |
| PDB Sequence |
SKKNSLALSL
310 TADQMVSALL320 DAEPPILYSE330 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFLSST 465 LKSLEEKDHI475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR 515 HMSNKGMEHL525 YSMKCKNVVP535 LYDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZTW or .ZTW2 or .ZTW3 or :3ZTW;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: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
|
||||||
| Ligand Name: 2-Chloro-3'-Fluoro-3-[(E)-(Hydroxyimino)methyl]biphenyl-4,4'-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with a Dynamic Oxime-derivative | PDB:4IWF | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [72] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .15Q or .15Q2 or .15Q3 or :315Q;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: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
|
MET343
3.323
LEU346
3.007
THR347
4.722
LEU349
3.417
ALA350
3.359
GLU353
1.678
LEU384
4.139
LEU387
2.659
MET388
3.281
LEU391
3.413
|
|||||
| Ligand Name: 1,3-Benzenediol, 4-[1-(3-buten-1-yl)-7-(trifluoroMethyl)-1H-indazol-3-yl]- | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY-derivative, 7a | PDB:4IVY | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [72] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYDHIHRVL 479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN519 KGMEHLYSMK 529 CKNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GT or .1GT2 or .1GT3 or :31GT;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:402 or .A:404 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.285
LEU346
3.744
THR347
4.250
LEU349
3.704
ALA350
3.830
GLU353
2.345
TRP383
4.912
LEU384
4.245
LEU387
3.159
MET388
3.385
LEU391
3.575
ARG394
2.903
|
|||||
| Ligand Name: 1,3-Benzenediol, 4-[2-(3-buten-1-yl)-7-(trifluoroMethyl)-2H-indazol-3-yl]- | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 7b | PDB:4IW6 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [72] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVVP535 LSDLLLEMLD545 AHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GU or .1GU2 or .1GU3 or :31GU;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.576
LEU346
2.591
THR347
3.968
LEU349
4.271
ALA350
3.629
GLU353
2.468
TRP383
4.023
LEU384
3.817
LEU387
3.351
MET388
4.119
LEU391
3.945
ARG394
2.960
|
|||||
| Ligand Name: 1,3-Benzenediol, 4-[1-(3-Methyl-2-buten-1-yl)-7-(trifluoroMethyl)-1H-indazol-3-yl]- | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY-derivative, 9a | PDB:4IW8 | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [72] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFTLKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 CKNVVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KN3 or .KN32 or .KN33 or :3KN3;style chemicals stick;color identity;select .A:342 or .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:402 or .A:404 or .A:416 or .A:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET342
4.325
MET343
3.154
LEU346
2.804
THR347
3.811
LEU349
3.129
ALA350
2.820
GLU353
2.327
TRP383
4.080
LEU384
4.057
LEU387
2.426
MET388
3.471
GLY390
4.744
LEU391
2.691
ARG394
2.296
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1,3-Benzenediol, 4-[2-(phenylMethyl)-7-(trifluoroMethyl)-2H-indazol-3-yl]- | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 6b | PDB:4IVW | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [72] |
| PDB Sequence |
KNSLALSLTA
312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGKCVEGMV422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GJ or .1GJ2 or .1GJ3 or :31GJ;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.530
LEU346
2.829
THR347
2.854
LEU349
4.115
ALA350
3.506
GLU353
2.277
TRP383
4.154
LEU384
3.744
LEU387
3.336
MET388
4.206
LEU391
3.816
ARG394
2.906
|
|||||
| Ligand Name: 4-[1-(2-Methylpropyl)-7-(Trifluoromethyl)-1h-Indazol-3-Yl]benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY-derivative, 5a | PDB:4IV2 | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | Yes | [72] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GR or .1GR2 or .1GR3 or :31GR;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:521 or .A:522 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
4.003
LEU346
3.629
THR347
4.175
LEU349
3.898
ALA350
3.993
GLU353
2.530
LEU384
4.329
LEU387
3.403
MET388
3.374
LEU391
3.884
ARG394
2.655
|
|||||
| Ligand Name: 4,4'-Thiene-2,5-Diylbis(3-Methylphenol) | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with a Dynamic Thiophene-derivative | PDB:4IWC | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [72] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLSDLLLE542 MLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GV or .1GV2 or .1GV3 or :31GV;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:418 or .A:419 or .A:420 or .A:421 or .A:424 or .A:428 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
3.878
LEU346
3.747
THR347
4.812
LEU349
4.314
ALA350
4.105
GLU353
2.583
LEU384
4.383
LEU387
3.681
MET388
3.726
LEU391
3.732
ARG394
2.809
PHE404
3.914
|
|||||
| Ligand Name: 1,3-Benzenediol, 4-[2-ethyl-7-(trifluoroMethyl)-2H-indazol-3-yl]- | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 2b | PDB:4IU7 | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | Yes | [72] |
| PDB Sequence |
NSLALSLTAD
313 QMVSALLDAE323 PPILYSEYDP333 TRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKCKNV533 VPLSDLLLEM543 LDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GM or .1GM2 or .1GM3 or :31GM;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.389
LEU346
2.694
THR347
4.084
LEU349
4.386
ALA350
3.572
GLU353
2.662
TRP383
4.211
LEU384
3.875
LEU387
3.517
MET388
4.235
LEU391
3.990
ARG394
3.114
|
|||||
| Ligand Name: 1,3-Benzenediol, 4-[2-(2-Methylpropyl)-7-(trifluoroMethyl)-2H-indazol-3-yl]- | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 5b | PDB:4IV4 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [72] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSTRPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LECAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKCV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 KCKNVPLSDL539 LLEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GS or .1GS2 or .1GS3 or :31GS;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.926
LEU346
2.795
THR347
3.676
LEU349
4.225
ALA350
3.843
GLU353
2.541
TRP383
4.180
LEU384
4.000
LEU387
3.442
MET388
4.260
LEU391
3.999
|
|||||
| Ligand Name: 2'-Bromo-6'-(Furan-3-Yl)-4'-(Hydroxymethyl)biphenyl-4-Ol | Ligand Info | |||||
| Structure Description | Crystal structure of ERa LBD in complex with RU100132 | PDB:4DMA | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [73] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFLEE 471 KDHIHRVLDK481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG 521 MEHLYSMKAK531 NVVPLYDLLL541 EMLDAHRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0L8 or .0L82 or .0L83 or :30L8;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.221
LEU346
3.952
THR347
3.718
LEU349
4.589
ALA350
3.107
GLU353
2.594
TRP383
3.440
LEU384
3.408
LEU387
3.711
MET388
4.230
LEU391
4.202
|
|||||
| Ligand Name: 4-[1-Butyl-7-(Trifluoromethyl)-1h-Indazol-3-Yl]benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY derivative, 4a | PDB:4IUI | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [72] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEEASM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTL 372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR412 NQGKMVEIFD 426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYIHRVLDK481 ITDTLIHLMA 491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG521 MEHLYSMKCS537 DLLLEMLDAH 547 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GQ or .1GQ2 or .1GQ3 or :31GQ;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:422 or .A:424 or .A:425 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.117
LEU346
2.967
THR347
4.235
LEU349
3.870
ALA350
3.664
GLU353
2.399
LEU384
4.445
LEU387
3.156
MET388
3.276
LEU391
3.605
ARG394
2.882
PHE404
4.656
|
|||||
| Ligand Name: N-[(1r)-3-(4-Hydroxyphenyl)-1-Methylpropyl]-2-[2-Phenyl-6-(2-Piperidin-1-Ylethoxy)-1h-Indol-3-Yl]acetamide | Ligand Info | |||||
| Structure Description | Human estrogen receptor alpha ligand-binding domain in complex with compound 11F | PDB:2IOG | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [52] |
| PDB Sequence |
SLTADQMVSA
318 LLDAEPPILY328 SEYDPTRPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LECAWLEILM388 IGLVWRSMEH398 PGKLLFAPNL408 LLDRNQGKCV 418 EGMVEIFDML428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTFLSSTLKS 468 LEEKDHIHRV478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS 518 NKGMEHLYSM528 KCKNVVPLYD538 LLLEMLDAHR548 LHA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IOG or .IOG2 or .IOG3 or :3IOG;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:354 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:419 or .A:420 or .A:421 or .A:424 or .A:425 or .A:428 or .A:517 or .A:521 or .A:522 or .A:524 or .A:525 or .A:528 or .A:530 or .A:531 or .A:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.781
LEU346
3.903
THR347
3.416
LEU349
4.407
ALA350
3.286
ASP351
2.869
GLU353
2.569
LEU354
3.874
TRP383
3.759
LEU384
3.897
LEU387
3.375
MET388
3.066
LEU391
3.802
ARG394
3.261
PHE404
3.799
VAL418
3.691
|
|||||
| Ligand Name: [5-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-YL]acetonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR ALPHA COMPLEXED WITH WAY-244 | PDB:1X7E | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [74] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPVKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFLEE 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 .244 or .2442 or .2443 or :3244;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: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
|
MET343
3.327
LEU346
3.305
THR347
4.693
LEU349
3.809
ALA350
3.597
GLU353
2.671
LEU384
4.897
LEU387
3.744
MET388
4.581
LEU391
3.869
|
|||||
| Ligand Name: (1s,3ar,5r,7as)-5-(4-Hydroxyphenyl)-7a-Methyloctahydro-1h-Inden-1-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with an A-CD ring estrogen derivative | PDB:4PPS | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [8] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMIWAKRVP 365 GFVDLTLHDQ375 VHLLECAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYTFKSLE 470 EKDHIHRVLD480 KITDTLIHLM490 AKAGLTLQQQ500 HQRLAQLLLI510 LSHIRHMSNK 520 GMEHLYSMKC530 KNVVPLSDLL540 LEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ESE or .ESE2 or .ESE3 or :3ESE;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: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
|
||||||
| Ligand Name: 5-[(E)-2-(3-Fluoro-4-Hydroxyphenyl)ethenyl]benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Fluoro-Resveratrol | PDB:4PPP | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | Yes | [8] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 CAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKCVEG 420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 FKDHIHRVLD 480 KITDTLIHLM490 AKAGLTLQQQ500 HQRLAQLLLI510 LSHIRHMSNK520 GMEHLYSMKC 530 KNVVPLSDLL540 LEMLDAHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FSV or .FSV2 or .FSV3 or :3FSV;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: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
|
||||||
| Ligand Name: 3-Amino-Alanine | Ligand Info | |||||
| Structure Description | Crystal structure of estrogen receptor alpha in complex with a stabilized peptide antagonist | PDB:5GS4 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [26] |
| 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 .DNP or .DNP2 or .DNP3 or :3DNP;style chemicals stick;color identity;select .A:372 or .A:376 or .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: gamma-Methyl-L-leucine | Ligand Info | |||||
| Structure Description | estrogen receptor alpha in complex with a stabilized peptide antagonist 6 | PDB:5GTR | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [26] |
| 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 .0JY or .0JY2 or .0JY3 or :30JY;style chemicals stick;color identity;select .A:355 or .A:358 or .A:359 or .A:362 or .A:367 or .A:372 or .A:375 or .A:376 or .A:379 or .A:380 or .A:539 or .A:542 or .A:543; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: L-2,3-Diaminopropionic acid | Ligand Info | |||||
| Structure Description | estrogen receptor alpha in complex with a stabilized peptide antagonist 6 | PDB:5GTR | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [26] |
| 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
|
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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 .DPP or .DPP2 or .DPP3 or :3DPP;style chemicals stick;color identity;select .A:372 or .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid | Ligand Info | |||||
| Structure Description | Tricyclic indazoles a novel class of selective estrogen receptor degrader antagonists | PDB:6IAR | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [75] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ESAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKSVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFSSTLKSLE 470 EKDHIHRVLD480 KITDTLIHLM490 AKAGLTLQQQ500 HQRLAQLLLI510 LSHIRHMSNK 520 GMEHLYSMKC530 KNVVPSYDLL540 LEMLDAH
|
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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 .H8W or .H8W2 or .H8W3 or :3H8W;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 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:421 or .A:424 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:532 or .A:533 or .A:534 or .A:535; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.152
LEU346
3.343
THR347
3.479
LEU349
4.107
ALA350
3.626
ASP351
3.597
GLU353
2.693
TRP383
4.127
LEU384
3.859
LEU387
3.314
MET388
4.109
LEU391
3.806
ARG394
3.216
|
|||||
| Ligand Name: N-[(5-carbamimidoyl-3-phenylthiophen-2-yl)methyl]-1H-indole-6-carboxamide | Ligand Info | |||||
| Structure Description | Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ178 | PDB:7OQ8 | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [76] |
| PDB Sequence |
FPAV
|
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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 .0B7 or .0B72 or .0B73 or :30B7;style chemicals stick;color identity;select .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-[(5-carbamimidoyl-3-phenylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide | Ligand Info | |||||
| Structure Description | Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ162 | PDB:7OQ7 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [77] |
| PDB Sequence |
FPAV
|
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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 .09W or .09W2 or .09W3 or :309W;style chemicals stick;color identity;select .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(5-carbamimidoyl-3-phenylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide | Ligand Info | |||||
| Structure Description | Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ136 | PDB:7OPW | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [78] |
| PDB Sequence |
FPAV
|
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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 .0AW or .0AW2 or .0AW3 or :30AW;style chemicals stick;color identity;select .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 5-[(2~{R})-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of an Estrogen Receptor alpha 8-mer phosphopeptide in complex with 14-3-3sigma stabilized by Pyrrolidone1 | PDB:6TJM | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [79] |
| PDB Sequence |
FPAV
|
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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 .NE5 or .NE52 or .NE53 or :3NE5;style chemicals stick;color identity;select .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[(2~{S},3~{R})-3-[(~{R})-azanyl(phenyl)methyl]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of an Estrogen Receptor alpha 8-mer phosphopeptide in complex with 14-3-3sigma stabilized by a Pyrrolidone1 derivative | PDB:6TL3 | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [79] |
| PDB Sequence |
FPAV
|
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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 .NJW or .NJW2 or .NJW3 or :3NJW;style chemicals stick;color identity;select .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide | Ligand Info | |||||
| Structure Description | Cys-42-tethered stabilizer 12 of 14-3-3(sigma)/ERa PPI | PDB:7BAA | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | Yes | [28] |
| PDB Sequence |
FPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T5Z or .T5Z2 or .T5Z3 or :3T5Z;style chemicals stick;color identity;select .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-(2-cyanophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)benzamide | Ligand Info | |||||
| Structure Description | Cys-45-tethered stabilizer 4 of 14-3-3(sigma)/ERa PPI | PDB:7B9R | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | Yes | [28] |
| PDB Sequence |
FPAV
|
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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 .T4Q or .T4Q2 or .T4Q3 or :3T4Q;style chemicals stick;color identity;select .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-chlorophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)ethanamide | Ligand Info | |||||
| Structure Description | Cys-45-tethered stabilizer 5 of 14-3-3(sigma)/ERa PPI | PDB:7B9T | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | Yes | [28] |
| PDB Sequence |
FPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T4Z or .T4Z2 or .T4Z3 or :3T4Z;style chemicals stick;color identity;select .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide | Ligand Info | |||||
| Structure Description | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C45 mutant bound to disulfide fragment PPI stabilizer 6 | PDB:6HMU | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [80] |
| PDB Sequence |
FPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GE8 or .GE82 or .GE83 or :3GE8;style chemicals stick;color identity;select .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-methyl-2-phenoxy-~{N}-(2-sulfanylethyl)propanamide | Ligand Info | |||||
| Structure Description | Cys-42-tethered stabilizer 10 of 14-3-3(sigma)/ERa PPI | PDB:7BA8 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [28] |
| PDB Sequence |
FPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T6H or .T6H2 or .T6H3 or :3T6H;style chemicals stick;color identity;select .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[2-chloranyl-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide | Ligand Info | |||||
| Structure Description | Cys-42-tethered stabilizer 13 of 14-3-3(sigma)/ERa PPI | PDB:7BAB | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [28] |
| PDB Sequence |
FPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T6W or .T6W2 or .T6W3 or :3T6W;style chemicals stick;color identity;select .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide | Ligand Info | |||||
| Structure Description | Cys-42-tethered stabilizer 6 of 14-3-3(sigma)/ERa PPI | PDB:7BA3 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [28] |
| PDB Sequence |
GFPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T5N or .T5N2 or .T5N3 or :3T5N;style chemicals stick;color identity;select .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide | Ligand Info | |||||
| Structure Description | Cys-42-tethered stabilizer 8 of 14-3-3(sigma)/ERa PPI | PDB:7BA6 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [28] |
| PDB Sequence |
GFPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T5Q or .T5Q2 or .T5Q3 or :3T5Q;style chemicals stick;color identity;select .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-fluoranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide | Ligand Info | |||||
| Structure Description | Cys-42-tethered stabilizer 7 of 14-3-3(sigma)/ERa PPI | PDB:7BA5 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [28] |
| PDB Sequence |
GFPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T5T or .T5T2 or .T5T3 or :3T5T;style chemicals stick;color identity;select .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide | Ligand Info | |||||
| Structure Description | Cys-42-tethered stabilizer 9 of 14-3-3(sigma)/ERa PPI | PDB:7BA7 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [28] |
| PDB Sequence |
FPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T5W or .T5W2 or .T5W3 or :3T5W;style chemicals stick;color identity;select .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-methyl-2-(4-methylphenoxy)-~{N}-(2-sulfanylethyl)propanamide | Ligand Info | |||||
| Structure Description | Cys-42-tethered stabilizer 11 of 14-3-3(sigma)/ERa PPI | PDB:7BA9 | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [28] |
| PDB Sequence |
FPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T6N or .T6N2 or .T6N3 or :3T6N;style chemicals stick;color identity;select .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Fusicoccin | Ligand Info | |||||
| Structure Description | Human 14-3-3 sigma in complex with human Estrogen Receptor alpha peptide and ligands Fusicoccin-A and WR-1065 | PDB:7NIZ | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [81] |
| PDB Sequence |
FPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FSC or .FSC2 or .FSC3 or :3FSC;style chemicals stick;color identity;select .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1R,2S)-2-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-2-phenyl-1-(2-sulfanylethylamino)ethanol | Ligand Info | |||||
| Structure Description | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 3 | PDB:6HKB | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [80] |
| PDB Sequence |
FPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G8Q or .G8Q2 or .G8Q3 or :3G8Q;style chemicals stick;color identity;select .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide | Ligand Info | |||||
| Structure Description | Cys-45-tethered stabilizer 3 of 14-3-3(sigma)/ERa PPI | PDB:7B9M | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [28] |
| PDB Sequence |
FPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T4W or .T4W2 or .T4W3 or :3T4W;style chemicals stick;color identity;select .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R)-2-(4-chlorophenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol | Ligand Info | |||||
| Structure Description | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 1 | PDB:6HHP | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [80] |
| PDB Sequence |
FPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G4Z or .G4Z2 or .G4Z3 or :3G4Z;style chemicals stick;color identity;select .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S)-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol | Ligand Info | |||||
| Structure Description | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 4 | PDB:6HKF | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [80] |
| PDB Sequence |
FPAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G8T or .G8T2 or .G8T3 or :3G8T;style chemicals stick;color identity;select .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: CARBOXYMETHYLATED CYSTEINE | Ligand Info | |||||
| Structure Description | Human Estrogen Receptor alpha Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol and a Glucocorticoid Receptor Interacting Protein 1 NR box II Peptide | PDB:1L2I | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [16] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYLEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLYDLLLEML544 DAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CCS or .CCS2 or .CCS3 or :3CCS;style chemicals stick;color identity;select .A:337 or .A:338 or .A:339 or .A:342 or .A:413 or .A:414 or .A:415 or .A:416 or .A:418 or .A:419; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide | Ligand Info | |||||
| Structure Description | Mutant estrogen receptor alpha (ERa) Y537S covalently bound to H3B-6545. | PDB:6OWC | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [82] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 SVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTLEEKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 PLSDLLLEML544 DA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ND1 or .ND12 or .ND13 or :3ND1;style chemicals stick;color identity;select .A:343 or .A:346 or .A:347 or .A:349 or .A:350 or .A:351 or .A:353 or .A:383 or .A:384 or .A:387 or .A:388 or .A:391 or .A:394 or .A:402 or .A:404 or .A:418 or .A:419 or .A:421 or .A:424 or .A:428 or .A:521 or .A:522 or .A:524 or .A:525 or .A:526 or .A:528 or .A:529 or .A:530 or .A:531 or .A:532; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.667
LEU346
3.511
THR347
3.583
LEU349
4.341
ALA350
3.411
ASP351
3.375
GLU353
2.613
TRP383
3.693
LEU384
4.255
LEU387
3.133
MET388
3.396
LEU391
3.325
ARG394
3.712
LEU402
4.944
PHE404
3.516
|
|||||
| Ligand Name: (9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the estradiol derivative, (8S,9S,13S,14S,E)-17-((4-isopropylphenyl)imino)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol | PDB:5TN1 | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [20] |
| PDB Sequence |
SKKNSLALSL
310 TADQMVSALL320 DAEPPILYSE330 YRPFSEASMM343 GLLTNLADRE353 LVHMINWAKR 363 VPGFVDLTLH373 DQVHLLECAW383 LEILMIGLVW393 RSMEHPGKLL403 FAPNLLLDRN 413 QGKCVEGMVE423 IFDMLLATSS433 RFRMMNLQGE443 EFVCLKSIIL453 LNSGVYTFLS 463 STLKSLEEKD473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH 513 IRHMSNKGME523 HLYSMKCKNV533 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 .7FR or .7FR2 or .7FR3 or :37FR;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: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
|
MET343
4.438
LEU346
3.578
THR347
4.140
LEU349
3.911
ALA350
3.894
GLU353
2.644
TRP383
4.547
LEU384
3.921
LEU387
3.828
MET388
3.772
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| Ligand Name: (1S)-2,3-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,3-bis(2-chloro-4-hydroxyphenyl)thiophene 1-oxide | PDB:5TM3 | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | Yes | [20] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPF337 SEASMMGLLT347 NLADRELVHM357 INWAKRVPGF 367 VDLTLHDQVH377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC 417 VEGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFKDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EN or .7EN2 or .7EN3 or :37EN;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:421 or .A:424 or .A:428 or .A:521 or .A:524 or .A:525 or .A:536 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
3.509
LEU346
3.423
THR347
2.615
LEU349
3.235
ALA350
3.622
GLU353
2.185
TRP383
4.160
LEU384
3.508
LEU387
3.773
MET388
3.786
LEU391
3.950
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| Ligand Name: 4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol | PDB:5DXK | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFKDH 474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI514 RHMSNKGMEH 524 LYSMKCKNVV534 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 .5J1 or .5J12 or .5J13 or :35J1;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:421 or .A:424 or .A:425 or .A:428 or .A:521 or .A:524 or .A:525 or .A:528 or .A:536 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET343
4.162
LEU346
3.572
THR347
3.028
LEU349
4.342
ALA350
3.680
GLU353
2.517
TRP383
4.553
LEU384
4.528
LEU387
3.746
MET388
3.517
LEU391
4.441
ARG394
3.445
|
|||||
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