Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T02506 | Target Info | |||
| Target Name | HUMAN estrogen receptor (ESR1) | ||||
| Synonyms | Nuclear receptor subfamily 3 group A member 1; NR3A1; Estradiol receptor; ESR; ER-alpha; ER | ||||
| Gene Name | ESR1 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | S-Methylthiocysteine | Ligand Info | |||
| Canonical SMILES | CSSCC(C(=O)O)N | ||||
| InChI | 1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 | ||||
| InChIKey | PYFNLWPQPNXHCS-VKHMYHEASA-N | ||||
| PubChem Compound ID | 3080775 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6PIT Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with SRC2 Stapled Peptide 41A and Estradiol | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [1] |
| PDB Sequence |
> Chain A
ALSLTADQMV 316 SALLDAEPPI326 LYSASMMGLL346 TNLADRELVH356 MINWAKRVPG366 FVDLTLHDQV 376 HLLEAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKC417 VMVEIFDMLL 429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TTLKSLEEKD473 HIHRVLDKIT 483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME523 HLYSMKVPLS 537 DLLLEMLDAH547 > Chain B LSLTADQMVS 317 ALLDAEPPIL327 YSESMMGLLT347 NLADRELVHM357 INWAKRVPGF367 VDLTLHDQVH 377 LLECAWLEIL387 MIGLVWRSME397 HPGKLLFAPN407 LLLDRNQGKV418 EGMVEIFDML 428 LATSSRFRMM438 NLQGEEFVCL448 KSIILLNSGV458 YTDHIHRVLD480 KITDTLIHLM 490 AKAGLTLQQQ500 HQRLAQLLLI510 LSHIRHMSNK520 GMEHLYSMKC530 KNVVPLSDLL 540 LEMLDAH
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VAL376[A]
4.815
HIS377[A]
3.117
LEU378[A]
3.457
LEU379[A]
3.101
GLU380[A]
1.328
ALA382[A]
1.329
TRP383[A]
3.660
GLU385[A]
4.031
SER456[A]
4.527
GLY457[A]
4.064
THR460[A]
4.380
|
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| PDB ID: 5DXE Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P4 and Estradiol | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [2] |
| 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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|
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
|
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| PDB ID: 5DXG Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P5 | ||||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | Yes | [2] |
| 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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PHE337
3.631
SER338
4.347
GLU339
3.402
MET342
3.897
VAL376
4.809
HIS377
2.914
LEU378
3.339
LEU379
3.197
GLU380
1.331
ALA382
1.331
TRP383
3.671
GLU385
4.250
ASN413
4.263
GLN414
3.110
GLY415
3.073
LYS416
1.322
|
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| PDB ID: 5DXB Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P1 and Estradiol | ||||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [2] |
| 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 .SCH or .SCH2 or .SCH3 or :3SCH;style chemicals stick;color identity;select .A:525 or .A:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 6CBZ Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Estradiol and GRIP Peptide | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [3] |
| PDB Sequence |
> Chain A
SLTADQMVSA 318 LLDAEPPILY328 SEYDPTRPFS338 EASMMGLLTN348 LADRELVHMI358 NWAKRVPGFV 368 DLTLHDQVHL378 LEAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKCVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TDHIHRVLDK 481 ITDTLIHLMA491 KAGLTLQQQH501 QRLAQLLLIL511 SHIRHMSNKG521 MEHLYSMKKN 532 VVPLSDLLLE542 MLDAHRL> Chain B AASLTADQMV 316 SALLDAEPPI326 LYSFSEASMM343 GLLTNLADRE353 LVHMINWAKR363 VPGFVDLTLH 373 DQVHLLEAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ414 GKMVEGMVEI 424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTKDHI475 HRVLDKITDT 485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL525 YSMKCKNVVP 535 LSDLLLEMLD545 AHR
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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:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:382 or .A:383 or .A:385 or .A:456 or .A:457 or .A:460 or .A:515 or .A:525 or .A:526 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532 or .A:547 or .A:516 or .B:516 or .B:376 or .B:377 or .B:378 or .B:379 or .B:380 or .B:382 or .B:383 or .B:385 or .B:456 or .B:457 or .B:515 or .B:518 or .B:547; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL376[A]
4.848
HIS377[A]
2.941
LEU378[A]
3.360
LEU379[A]
3.196
GLU380[A]
1.329
ALA382[A]
1.332
TRP383[A]
3.684
GLU385[A]
4.096
SER456[A]
3.363
GLY457[A]
3.663
THR460[A]
4.920
ARG515[A]
3.724
LEU525[A]
4.631
TYR526[A]
2.731
SER527[A]
2.267
MET528[A]
2.608
LYS529[A]
1.324
LYS531[A]
1.327
ASN532[A]
3.380
HIS547[A]
3.598
HIS516[A]
3.946
HIS516[B]
3.899
VAL376[B]
4.908
HIS377[B]
2.957
LEU378[B]
3.327
LEU379[B]
3.181
GLU380[B]
1.324
ALA382[B]
1.326
TRP383[B]
3.643
GLU385[B]
4.144
SER456[B]
4.484
GLY457[B]
3.884
ARG515[B]
4.166
SER518[B]
4.987
HIS547[B]
3.574
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Versatile Peptide Macrocyclization with Diels-Alder Cycloadditions. J Am Chem Soc. 2019 Oct 16;141(41):16374-16381. | ||||
| REF 2 | Stapled Peptides with Gamma-Methylated Hydrocarbon Chains for the Estrogen Receptor/Coactivator Interaction. Angew Chem Int Ed Engl. 2016 Mar 18;55(13):4252-5. | ||||
| REF 3 | Endoxifen, 4-Hydroxytamoxifen and an Estrogenic Derivative Modulate Estrogen Receptor Complex Mediated Apoptosis in Breast Cancer. Mol Pharmacol. 2018 Aug;94(2):812-822. | ||||
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