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)-2-Amino-2-methylhexanoic acid | Ligand Info | |||
| Canonical SMILES | CCCCC(C)(C(=O)O)N | ||||
| InChI | 1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1 | ||||
| InChIKey | LKZQHZQXROBVOO-ZETCQYMHSA-N | ||||
| PubChem Compound ID | 10953650 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| 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 | [1] |
| 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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| 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 | [1] |
| 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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| PDB ID: 5DX3 Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P3 and Estradiol | ||||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [1] |
| 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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| PDB ID: 5HYR Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-SP2 and Estradiol | ||||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [1] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTLHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFDHIHR 477 VLDKITDTLI487 HLMAKAGLTL497 QQQHQRLAQL507 LLILSHIRHM517 SNKGMEHLYS 527 MKCKNVVPLS537 DLLLEMLDAH547 L
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MK8 or .MK82 or .MK83 or :3MK8;style chemicals stick;color identity;select .A:358 or .A:362 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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| PDB ID: 2YJA Stapled Peptides binding to Estrogen Receptor alpha. | ||||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [2] |
| PDB Sequence |
SLALSLTADQ
314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLECAWL384 EILMIGLVWR394 SMEHPGKLLF404 APNLLLDRNQ 414 GKCVEGMVEI424 FDMLLATSSR434 FRMMNLQGEE444 FVCLKSIILL454 NSGVYTFLSS 464 TLKSLEEKDH474 IHRVLDKITD484 TLIHLMAKAG494 LTLQQQHQRL504 AQLLLILSHI 514 RHMSNKGMEH524 LYSMKCKNVV534 PLYDLLLEML544 DAHRL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MK8 or .MK82 or .MK83 or :3MK8;style chemicals stick;color identity;select .B:358 or .B:362 or .B:538 or .B:539 or .B:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | Design and structure of stapled peptides binding to estrogen receptors. J Am Chem Soc. 2011 Jun 29;133(25):9696-9. | ||||
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