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 | 3-Methyl-6-phenyl-3h-imidazo[4,5-b]pyridin-2-amine | Ligand Info | |||
| Canonical SMILES | CN1C2=C(C=C(C=N2)C3=CC=CC=C3)N=C1N | ||||
| InChI | 1S/C13H12N4/c1-17-12-11(16-13(17)14)7-10(8-15-12)9-5-3-2-4-6-9/h2-8H,1H3,(H2,14,16) | ||||
| InChIKey | UZJBSXZLYIGJOT-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 184817 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5TLP 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 | ||||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [1] |
| 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
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| PDB ID: 5TLX Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 3,4-bis(4-hydroxyphenyl)thiophene 1,1-dioxide | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Systems Structural Biology Analysis of Ligand Effects on ERAlpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol. 2017 Jan 19;24(1):35-45. | ||||
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