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 | (4R)-2,4-dimethyl-L-norleucine | Ligand Info | |||
| Canonical SMILES | CCC(C)CC(C)(C(=O)O)N | ||||
| InChI | 1S/C8H17NO2/c1-4-6(2)5-8(3,9)7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/t6-,8+/m1/s1 | ||||
| InChIKey | YWAJMILGBXVJTJ-SVRRBLITSA-N | ||||
| PubChem Compound ID | 137348434 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| 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: 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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| 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. | ||||
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