Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T89534 | Target Info | |||
| Target Name | Estrogen receptor (ESR) | ||||
| Synonyms | Nuclear receptor subfamily 3 group A member 1; NR3A1; Estradiol receptor; ESR; ER-alpha; ER | ||||
| Target Type | Successful Target | ||||
| Gene Name | ESR1 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | L-aspartic acid | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)C(=O)O | ||||
| InChI | 1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 | ||||
| InChIKey | CKLJMWTZIZZHCS-REOHCLBHSA-N | ||||
| PubChem Compound ID | 5960 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5GS4 Crystal structure of estrogen receptor alpha in complex with a stabilized peptide antagonist | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| 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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| PDB ID: 5GTR estrogen receptor alpha in complex with a stabilized peptide antagonist 6 | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural Basis of Inhibition of ERAlpha-Coactivator Interaction by High-Affinity N-Terminus Isoaspartic Acid Tethered Helical Peptides. J Med Chem. 2017 Nov 9;60(21):8731-8740. | ||||
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