Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
ESR1_HUMAN
Ligand General Information  Top
Ligand Name Phosphonothreonine Ligand Info
Canonical SMILES CC(C(C(=O)O)N)OP(=O)(O)O
InChI 1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1
InChIKey USRGIUJOYOXOQJ-GBXIJSLDSA-N
PubChem Compound ID 3246323
Drug Binding Sites of Target  Top
PDB ID: 7OQ8      Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ178
Method X-ray diffraction Resolution 1.43 Å Mutation No [1]
PDB Sequence
FPAV
Residue
Distance (Å)
PRO592
3.623
ALA593
1.322
Residue
Distance (Å)
VAL595
1.323
PDB ID: 5N10      Cucurbit[8]uril and 14-3-3 based binary bivalent supramolecular-protein assembly platform
Method X-ray diffraction Resolution 1.60 Å Mutation No [2]
PDB Sequence
FPAV
Residue
Distance (Å)
PRO592
3.316
ALA593
1.336
Residue
Distance (Å)
VAL595
1.325
PDB ID: 7OQ7      Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ162
Method X-ray diffraction Resolution 1.60 Å Mutation No [3]
PDB Sequence
FPAV
Residue
Distance (Å)
PRO592
3.667
ALA593
1.328
Residue
Distance (Å)
VAL595
1.333
PDB ID: 7OPW      Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ136
Method X-ray diffraction Resolution 1.81 Å Mutation No [4]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.698
ALA593
1.327
Residue
Distance (Å)
VAL595
1.332
PDB ID: 4JDD      14-3-3 protein interaction with Estrogen Receptor Alpha provides a novel drug target interface
Method X-ray diffraction Resolution 2.10 Å Mutation No [5]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.696
ALA593
1.308
Residue
Distance (Å)
VAL595
1.325
PDB ID: 6TJM      Crystal structure of an Estrogen Receptor alpha 8-mer phosphopeptide in complex with 14-3-3sigma stabilized by Pyrrolidone1
Method X-ray diffraction Resolution 1.85 Å Mutation No [6]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.357
ALA593
1.332
Residue
Distance (Å)
VAL595
1.327
PDB ID: 6TL3      Crystal structure of an Estrogen Receptor alpha 8-mer phosphopeptide in complex with 14-3-3sigma stabilized by a Pyrrolidone1 derivative
Method X-ray diffraction Resolution 2.46 Å Mutation No [6]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.474
ALA593
1.328
Residue
Distance (Å)
VAL595
1.327
PDB ID: 7BAA      Cys-42-tethered stabilizer 12 of 14-3-3(sigma)/ERa PPI
Method X-ray diffraction Resolution 1.10 Å Mutation Yes [7]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.647
ALA593
1.327
Residue
Distance (Å)
VAL595
1.314
PDB ID: 7B9R      Cys-45-tethered stabilizer 4 of 14-3-3(sigma)/ERa PPI
Method X-ray diffraction Resolution 1.15 Å Mutation Yes [7]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.668
ALA593
1.334
Residue
Distance (Å)
VAL595
1.330
PDB ID: 7B9T      Cys-45-tethered stabilizer 5 of 14-3-3(sigma)/ERa PPI
Method X-ray diffraction Resolution 1.15 Å Mutation Yes [7]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.657
ALA593
1.324
Residue
Distance (Å)
VAL595
1.317
PDB ID: 6HMU      Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C45 mutant bound to disulfide fragment PPI stabilizer 6
Method X-ray diffraction Resolution 1.20 Å Mutation Yes [8]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.652
ALA593
1.333
Residue
Distance (Å)
VAL595
1.330
PDB ID: 7BA8      Cys-42-tethered stabilizer 10 of 14-3-3(sigma)/ERa PPI
Method X-ray diffraction Resolution 1.20 Å Mutation Yes [7]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.635
ALA593
1.333
Residue
Distance (Å)
VAL595
1.312
PDB ID: 7BAB      Cys-42-tethered stabilizer 13 of 14-3-3(sigma)/ERa PPI
Method X-ray diffraction Resolution 1.30 Å Mutation Yes [7]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.651
ALA593
1.331
Residue
Distance (Å)
VAL595
1.330
PDB ID: 7BA3      Cys-42-tethered stabilizer 6 of 14-3-3(sigma)/ERa PPI
Method X-ray diffraction Resolution 1.40 Å Mutation Yes [7]
PDB Sequence
GFPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:591 or .B:592 or .B:593 or .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE591
4.531
PRO592
3.517
Residue
Distance (Å)
ALA593
1.334
VAL595
1.322
PDB ID: 7BA6      Cys-42-tethered stabilizer 8 of 14-3-3(sigma)/ERa PPI
Method X-ray diffraction Resolution 1.40 Å Mutation Yes [7]
PDB Sequence
GFPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.632
ALA593
1.336
Residue
Distance (Å)
VAL595
1.321
PDB ID: 7BA5      Cys-42-tethered stabilizer 7 of 14-3-3(sigma)/ERa PPI
Method X-ray diffraction Resolution 1.45 Å Mutation Yes [7]
PDB Sequence
GFPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:591 or .B:592 or .B:593 or .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE591
4.590
PRO592
3.428
Residue
Distance (Å)
ALA593
1.336
VAL595
1.331
PDB ID: 7BA7      Cys-42-tethered stabilizer 9 of 14-3-3(sigma)/ERa PPI
Method X-ray diffraction Resolution 1.45 Å Mutation Yes [7]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:591 or .B:592 or .B:593 or .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE591
4.483
PRO592
3.529
Residue
Distance (Å)
ALA593
1.331
VAL595
1.332
PDB ID: 7BA9      Cys-42-tethered stabilizer 11 of 14-3-3(sigma)/ERa PPI
Method X-ray diffraction Resolution 1.48 Å Mutation Yes [7]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.607
ALA593
1.330
Residue
Distance (Å)
VAL595
1.323
PDB ID: 7NIZ      Human 14-3-3 sigma in complex with human Estrogen Receptor alpha peptide and ligands Fusicoccin-A and WR-1065
Method X-ray diffraction Resolution 1.48 Å Mutation No [9]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.825
ALA593
1.335
Residue
Distance (Å)
VAL595
1.342
PDB ID: 6HKB      Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 3
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [8]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.582
ALA593
1.332
Residue
Distance (Å)
VAL595
1.331
PDB ID: 7B9M      Cys-45-tethered stabilizer 3 of 14-3-3(sigma)/ERa PPI
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [7]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.624
ALA593
1.333
Residue
Distance (Å)
VAL595
1.330
PDB ID: 6HHP      Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 1
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [8]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.650
ALA593
1.332
Residue
Distance (Å)
VAL595
1.331
PDB ID: 6HKF      Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 4
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [8]
PDB Sequence
FPAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .B:592 or .B:593 or .B:595; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO592
3.650
ALA593
1.333
Residue
Distance (Å)
VAL595
1.332
References  Top
REF 1 A crystallography-based study of fragment extensions into the 14-3-3 binding groove
REF 2 A Binary Bivalent Supramolecular Assembly Platform Based on Cucurbit[8]uril and Dimeric Adapter Protein 14-3-3. Angew Chem Int Ed Engl. 2017 Jul 24;56(31):8998-9002.
REF 3 A crystallography-based study of fragment extensions into the 14-3-3 binding groove
REF 4 A crystallography-based study of fragment extensions into the 14-3-3 binding groove
REF 5 Interaction of 14-3-3 proteins with the estrogen receptor alpha F domain provides a drug target interface. Proc Natl Acad Sci U S A. 2013 May 28;110(22):8894-9.
REF 6 Design of Drug-Like Protein-Protein Interaction Stabilizers Guided By Chelation-Controlled Bioactive Conformation Stabilization. Chemistry. 2020 Jun 2;26(31):7131-7139.
REF 7 Exploration of a 14-3-3 PPI Pocket by Covalent Fragments as Stabilizers. ACS Med Chem Lett. 2021 May 10;12(6):976-982.
REF 8 Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers. J Am Chem Soc. 2019 Feb 27;141(8):3524-3531.
REF 9 Cooperative stabilisation of 14-3-3Sigma protein-protein interactions via covalent protein modification. Chem Sci. 2021 Sep 6;12(39):12985-12992.

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