Estrogen receptor
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 305–546 Chain B； UniProt 305–546 | Mutation：L372S, L536S | A1AHU 4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl | Resolution 1.69 Å R-free 0.246 |
| 2 | Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain C； UniProt 305–546 Chain D； UniProt 305–546 | Mutation：L372S, L536S | A1AHU 4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl | Resolution 1.69 Å R-free 0.246 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 8VYX | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1A52 ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN COMPLEXED TO ESTRADIOL Deposited 1998-02-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
297–554（258 aa）
Fragment：LIGAND-BINDING DOMAIN
Chain B
297–554（258 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Not recorded | EST ESTRADIOL × 2 AU GOLD ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；291 K；WELL: 100 MM TRIS PH 7.6 480 MM MGCL2 10 MM MGOAC2 10% ETHYLENE GLYCOL 5% PEG 4000. PROTEIN STOCK: 18 MG/ML ERLBD 25 MM TRIS PH 7.4 200 MM NACL 1 MM EDTA 1 MM DTT 20 MICROMOLAR ESTRADIOL 0.1% BETA-OCTYL GLUCOSIDE AT 18 CELSIUS., vapor diffusion - hanging drop, temperature 291K
|
Resolution 2.80 Å R-free 0.274 |
| 1A52 ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN COMPLEXED TO ESTRADIOL Deposited 1998-02-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
297–554（258 aa）
Fragment：LIGAND-BINDING DOMAIN
Chain B
297–554（258 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Not recorded | EST ESTRADIOL × 4 AU GOLD ION × 12 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；291 K；WELL: 100 MM TRIS PH 7.6 480 MM MGCL2 10 MM MGOAC2 10% ETHYLENE GLYCOL 5% PEG 4000. PROTEIN STOCK: 18 MG/ML ERLBD 25 MM TRIS PH 7.4 200 MM NACL 1 MM EDTA 1 MM DTT 20 MICROMOLAR ESTRADIOL 0.1% BETA-OCTYL GLUCOSIDE AT 18 CELSIUS., vapor diffusion - hanging drop, temperature 291K
|
Resolution 2.80 Å R-free 0.274 |
| 1A52 ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN COMPLEXED TO ESTRADIOL Deposited 1998-02-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
297–554（258 aa）
Fragment：LIGAND-BINDING DOMAIN
Chain B
297–554（258 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Not recorded | EST ESTRADIOL × 4 AU GOLD ION × 12 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；291 K；WELL: 100 MM TRIS PH 7.6 480 MM MGCL2 10 MM MGOAC2 10% ETHYLENE GLYCOL 5% PEG 4000. PROTEIN STOCK: 18 MG/ML ERLBD 25 MM TRIS PH 7.4 200 MM NACL 1 MM EDTA 1 MM DTT 20 MICROMOLAR ESTRADIOL 0.1% BETA-OCTYL GLUCOSIDE AT 18 CELSIUS., vapor diffusion - hanging drop, temperature 291K
|
Resolution 2.80 Å R-free 0.274 |
| 1A52 ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN COMPLEXED TO ESTRADIOL Deposited 1998-02-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
297–554（258 aa）
Fragment：LIGAND-BINDING DOMAIN
Chain B
297–554（258 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Not recorded | EST ESTRADIOL × 2 AU GOLD ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；291 K；WELL: 100 MM TRIS PH 7.6 480 MM MGCL2 10 MM MGOAC2 10% ETHYLENE GLYCOL 5% PEG 4000. PROTEIN STOCK: 18 MG/ML ERLBD 25 MM TRIS PH 7.4 200 MM NACL 1 MM EDTA 1 MM DTT 20 MICROMOLAR ESTRADIOL 0.1% BETA-OCTYL GLUCOSIDE AT 18 CELSIUS., vapor diffusion - hanging drop, temperature 291K
|
Resolution 2.80 Å R-free 0.274 |
| 1ERE HUMAN ESTROGEN RECEPTOR LIGAND-BINDING DOMAIN IN COMPLEX WITH 17BETA-ESTRADIOL Deposited 1997-09-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–553（253 aa）
Fragment：LIGAND-BINDING DOMAIN
Chain B
301–553（253 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Not recorded | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.1；2.4M AMMONIUM FORMATE, 8% DIMETHYLSULPHOXIDE, 0.1M TRIS-HCL, PH 8.1
|
Resolution 3.10 Å R-free 0.251 |
| 1ERE HUMAN ESTROGEN RECEPTOR LIGAND-BINDING DOMAIN IN COMPLEX WITH 17BETA-ESTRADIOL Deposited 1997-09-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
301–553（253 aa）
Fragment：LIGAND-BINDING DOMAIN
Chain D
301–553（253 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Not recorded | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.1；2.4M AMMONIUM FORMATE, 8% DIMETHYLSULPHOXIDE, 0.1M TRIS-HCL, PH 8.1
|
Resolution 3.10 Å R-free 0.251 |
| 1ERE HUMAN ESTROGEN RECEPTOR LIGAND-BINDING DOMAIN IN COMPLEX WITH 17BETA-ESTRADIOL Deposited 1997-09-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
301–553（253 aa）
Fragment：LIGAND-BINDING DOMAIN
Chain F
301–553（253 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Not recorded | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.1；2.4M AMMONIUM FORMATE, 8% DIMETHYLSULPHOXIDE, 0.1M TRIS-HCL, PH 8.1
|
Resolution 3.10 Å R-free 0.251 |
| 1ERR HUMAN ESTROGEN RECEPTOR LIGAND-BINDING DOMAIN IN COMPLEX WITH RALOXIFENE Deposited 1997-09-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–553（253 aa）
Fragment：LIGAND-BINDING DOMAIN
Chain B
301–553（253 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | RAL RALOXIFENE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；12% (W/V) PEG 4000, 0.2M MAGNESIUM CHLORIDE, 50MM L-LYSINE, 0.1M SUCROSE, 5% 1,4-DIOXANE, 0.1M TRIS-HCL, PH 8.5
|
Resolution 2.60 Å R-free 0.299 |
| 1G50 CRYSTAL STRUCTURE OF A WILD TYPE HER ALPHA LBD AT 2.9 ANGSTROM RESOLUTION Deposited 2000-10-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
304–550（247 aa）
|
Not recorded | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；PEG400, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.90 Å R-free 0.310 |
| 1G50 CRYSTAL STRUCTURE OF A WILD TYPE HER ALPHA LBD AT 2.9 ANGSTROM RESOLUTION Deposited 2000-10-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
304–550（247 aa）
Chain C
304–550（247 aa）
|
Not recorded | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；PEG400, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.90 Å R-free 0.310 |
| 1GWQ HUMAN OESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH RALOXIFENE CORE AND TIF2 NRBOX2 PEPTIDE Deposited 2002-03-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
301–548（248 aa）
Fragment：LIGAND-BINDING DOMAIN, RESIDUES 301-548
Chain B
301–548（248 aa）
Fragment：LIGAND-BINDING DOMAIN, RESIDUES 301-548
|
Not recorded | ZTW RALOXIFENE CORE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；6-11% (W/V) PEG 1500, 4% (V/V) DMF, pH 8.50
|
Resolution 2.45 Å R-free 0.269 |
| 1GWR HUMAN OESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH 17BETA-OESTRADIOL AND TIF2 NRBOX3 PEPTIDE Deposited 2002-03-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
305–549（245 aa）
Fragment：LIGAND-BINDING DOMAIN RESIDUES 305-549
|
Not recorded | EST ESTRADIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.8；2-2.5% (W/V) PEG 20000 0.1M HEPES PH7.8, pH 7.80
|
Resolution 2.40 Å R-free 0.288 |
| 1GWR HUMAN OESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH 17BETA-OESTRADIOL AND TIF2 NRBOX3 PEPTIDE Deposited 2002-03-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
305–549（245 aa）
Fragment：LIGAND-BINDING DOMAIN RESIDUES 305-549
|
Not recorded | EST ESTRADIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.8；2-2.5% (W/V) PEG 20000 0.1M HEPES PH7.8, pH 7.80
|
Resolution 2.40 Å R-free 0.288 |
| 1HCP DNA RECOGNITION BY THE OESTROGEN RECEPTOR: FROM SOLUTION TO THE CRYSTAL Deposited 1993-11-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
176–254（79 aa）
|
Not recorded | ZN ZINC ION × 2 | SOLUTION NMR mmCIF provides none of the parsed conditions | Resolution not provided |
| 1HCQ THE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR DNA-BINDING DOMAIN BOUND TO DNA: HOW RECEPTORS DISCRIMINATE BETWEEN THEIR RESPONSE ELEMENTS Deposited 1995-01-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain A
180–262（83 aa）
Chain B
180–262（83 aa）
|
Not recorded | ZN ZINC ION × 4 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.40 Å |
| 1HCQ THE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR DNA-BINDING DOMAIN BOUND TO DNA: HOW RECEPTORS DISCRIMINATE BETWEEN THEIR RESPONSE ELEMENTS Deposited 1995-01-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain E
180–262（83 aa）
Chain F
180–262（83 aa）
|
Not recorded | ZN ZINC ION × 4 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.40 Å |
| 1L2I Human Estrogen Receptor alpha Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol and a Glucocorticoid Receptor Interacting Protein 1 NR box II Peptide Deposited 2002-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
297–554（258 aa）
Fragment：ligand-binding domain (residues 297-554)
Chain B
297–554（258 aa）
Fragment：ligand-binding domain (residues 297-554)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 ETC (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.8；293 K；16% (w/v) PEG 4000, 50 mM Magnesium chloride, 53 mM Tris pH 8.8 292-294 K, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.95 Å R-free 0.243 |
| 1L2I Human Estrogen Receptor alpha Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol and a Glucocorticoid Receptor Interacting Protein 1 NR box II Peptide Deposited 2002-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
297–554（258 aa）
Fragment：ligand-binding domain (residues 297-554)
Chain B
297–554（258 aa）
Fragment：ligand-binding domain (residues 297-554)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 ETC (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.8；293 K；16% (w/v) PEG 4000, 50 mM Magnesium chloride, 53 mM Tris pH 8.8 292-294 K, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.95 Å R-free 0.243 |
| 1PCG Helix-stabilized cyclic peptides as selective inhibitors of steroid receptor-coactivator interactions Deposited 2003-05-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
304–547（244 aa）
Fragment：ligand-binding domain
Chain B
304–547（244 aa）
Fragment：ligand-binding domain
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；294 K；MES, LiCl, PEG 6000, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.70 Å R-free 0.254 |
| 1QKT MUTANT ESTROGEN NUCLEAR RECEPTOR LIGAND BINDING DOMAIN COMPLEXED WITH ESTRADIOL Deposited 1999-08-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
304–551（248 aa）
Fragment：LIGAND BINDING DOMAIN, RESIDUES 304-551
|
Mutation：YES | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7.00
|
Resolution 2.20 Å R-free 0.273 |
| 1QKU WILD TYPE ESTROGEN NUCLEAR RECEPTOR LIGAND BINDING DOMAIN COMPLEXED WITH ESTRADIOL Deposited 1999-08-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–550（250 aa）
Fragment：LIGAND BINDING DOMAIN
|
Not recorded | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7.00
|
Resolution 3.20 Å R-free 0.275 |
| 1QKU WILD TYPE ESTROGEN NUCLEAR RECEPTOR LIGAND BINDING DOMAIN COMPLEXED WITH ESTRADIOL Deposited 1999-08-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
301–550（250 aa）
Fragment：LIGAND BINDING DOMAIN
Chain C
301–550（250 aa）
Fragment：LIGAND BINDING DOMAIN
|
Not recorded | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7.00
|
Resolution 3.20 Å R-free 0.275 |
| 1R5K Human Estrogen Receptor alpha Ligand-Binding Domain In Complex With GW5638 Deposited 2003-10-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
297–554（258 aa）
Fragment：Ligand-Binding Domain (residues 297-554)
Chain B
297–554（258 aa）
Fragment：Ligand-Binding Domain (residues 297-554)
|
Not recorded | GW5 (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.7；277 K；Ethylene imine polymer, tri-sodium citrate, sodium chloride, yttrium chloride hexahydrate, pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.70 Å R-free 0.236 |
| 1R5K Human Estrogen Receptor alpha Ligand-Binding Domain In Complex With GW5638 Deposited 2003-10-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
297–554（258 aa）
Fragment：Ligand-Binding Domain (residues 297-554)
|
Not recorded | GW5 (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.7；277 K；Ethylene imine polymer, tri-sodium citrate, sodium chloride, yttrium chloride hexahydrate, pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.70 Å R-free 0.236 |
| 1SJ0 Human Estrogen Receptor Alpha Ligand-binding Domain in Complex with the Antagonist Ligand 4-D Deposited 2004-03-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：Ligand Binding Domain
|
Not recorded | E4D (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；2-10% PEG 3350, 0.02-0.20 MMGCL2, PH 7.1 Imidazole , VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.90 Å R-free 0.272 |
| 1UOM The Structure of Estrogen Receptor in Complex with a Selective and Potent Tetrahydroisochiolin Ligand. Deposited 2003-04-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–553（253 aa）
Fragment：LIGAND BINDING DOMAIN, RESIDUES 301 - 553
|
Mutation：YES | PTI 2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；0.1 M MES PH 6.5 9-11% PEG-3350, 0.4 M NACL
|
Resolution 2.28 Å R-free 0.287 |
| 1X7E CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR ALPHA COMPLEXED WITH WAY-244 Deposited 2004-08-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
305–549（245 aa）
Chain B
305–549（245 aa）
|
Not recorded | 244 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；291 K；PEG3350, NaI, pH 7.40, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.80 Å R-free 0.286 |
| 1X7R CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR ALPHA COMPLEXED WITH GENISTEIN Deposited 2004-08-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
305–549（245 aa）
|
Not recorded | GEN GENISTEIN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；291 K；PEG3350, NaI., pH 7.40, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.00 Å R-free 0.269 |
| 1XP1 HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 15 Deposited 2004-10-07 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND BINDING DOMAIN
|
Not recorded | AIH (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6- OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.1；2-10% PEG 3350, 0.02-0.20M MGCL2, IMIDAZOLE, VAPOR DIFFUSION, HANGING DROP, pH 7.10
|
Resolution 1.80 Å R-free 0.269 |
| 1XP6 HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 16 Deposited 2004-10-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND BINDING DOMAIN
|
Not recorded | AIU (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.1；2-10% PEG 3350, 0.02-0.20M MGCL2, IMIDAZOLE, VAPOR DIFFUSION, HANGING DROP, PH 7.10
|
Resolution 1.70 Å R-free 0.267 |
| 1XP9 HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 18 Deposited 2004-10-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND BINDING DOMAIN
|
Not recorded | AIJ (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.1；2-10% PEG 3350, 0.02-0.20M MGCL2, IMIDAZOLE, VAPOR DIFFUSION, HANGING DROP, pH 7.10
|
Resolution 1.80 Å R-free 0.299 |
| 1XPC HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 19 Deposited 2004-10-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND BINDING DOMAIN
|
Not recorded | AIT (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.1；2-10% PEG 3350, 0.02-0.20M MGCL2, IMIDAZOLE, VAPOR DIFFUSION, HANGING DROP, pH 7.10
|
Resolution 1.60 Å R-free 0.251 |
| 1XQC X-ray structure of ERalpha LBD bound to a tetrahydroisoquinoline SERM ligand at 2.05A resolution Deposited 2004-10-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–553（253 aa）
Fragment：ligand binding domain
Chain B
301–553（253 aa）
Fragment：ligand binding domain
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | AEJ (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；PEG-550ME, sodium chloride, bicine, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.05 Å R-free 0.254 |
| 1XQC X-ray structure of ERalpha LBD bound to a tetrahydroisoquinoline SERM ligand at 2.05A resolution Deposited 2004-10-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
301–553（253 aa）
Fragment：ligand binding domain
Chain D
301–553（253 aa）
Fragment：ligand binding domain
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | AEJ (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；PEG-550ME, sodium chloride, bicine, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.05 Å R-free 0.254 |
| 1YIM Human estrogen receptor alpha ligand-binding domain in complex with compound 4 Deposited 2005-01-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND BINDING DOMAIN, residues 307-554
|
Not recorded | CM4 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；2-10% PEG 3350, 0.02-0.20M MGCL2, IMIDAZOLE, pH 7.10, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.90 Å R-free 0.258 |
| 1YIN Human estrogen receptor alpha ligand-binding domain in complex with compound 3F Deposited 2005-01-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND BINDING DOMAIN, residues 307-554
|
Not recorded | CM3 (2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；2-10% PEG 3350, 0.02-0.20M MGCL2,
IMIDAZOLE, pH 7.10, VAPOR DIFFUSION, HANGING DROP
|
Resolution 2.20 Å R-free 0.296 |
| 1ZKY Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-3M and A Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide Deposited 2005-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：Ligand Binding Domain
Chain B
298–554（257 aa）
Fragment：Ligand Binding Domain
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 689 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；289 K；0.2M sodium malonate, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 2.25 Å R-free 0.231 |
| 2AYR A SERM Designed for the Treatment of Uterine Leiomyoma with Unique Tissue Specificity for Uterus and Ovaries in Rats Deposited 2005-09-07 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
304–551（248 aa）
Fragment：ligand binding domain, residues 304-551
|
Mutation：C381S, C417S, C530S | L4G 6-(4-METHYLSULFONYL-PHENYL)-5-[4-(2-PIPERIDIN-1-YLETHOXY)PHENOXY]NAPHTHALEN-2-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；0.085mM protein, PEG 4000, magnesium chloride, MES, ethylene glycol, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
|
Resolution 1.90 Å R-free 0.263 |
| 2B1V Human estrogen receptor alpha ligand-binding domain in complex with OBCP-1M and a glucocorticoid receptor interacting protein 1 NR box II peptide Deposited 2005-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：LIGAND BINDING DOMAIN
Chain B
298–554（257 aa）
Fragment：LIGAND BINDING DOMAIN
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 458 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；pH 8.50
|
Resolution 1.80 Å R-free 0.238 |
| 2B1Z Human estrogen receptor alpha ligand-binding domain in complex with 17methyl-17alpha-dihydroequilenin and a glucoc interacting protein 1 NR box II peptide Deposited 2005-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：LIGAND BINDING DOMAIN
Chain B
298–554（257 aa）
Fragment：LIGAND BINDING DOMAIN
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 17M 17-METHYL-17-ALPHA-DIHYDROEQUILENIN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；pH 8.50
|
Resolution 1.78 Å R-free 0.238 |
| 2B23 Human estrogen receptor alpha ligand-binding domain and a glucocorticoid receptor-interacting protein 1 NR box II peptide Deposited 2005-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：LIGAND BINDING DOMAIN
Chain B
298–554（257 aa）
Fragment：LIGAND BINDING DOMAIN
|
Mutation：S537Y Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：S537Y Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.5；pH 4.50
|
Resolution 2.10 Å R-free 0.272 |
| 2BJ4 ESTROGEN RECEPTOR ALPHA LBD IN COMPLEX WITH A PHAGE-DISPLAY DERIVED PEPTIDE ANTAGONIST Deposited 2005-01-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
305–533（229 aa）
Fragment：RESIDUES 305-533 (LIGAND-BINDING DOMAIN)
Chain B
305–533（229 aa）
Fragment：RESIDUES 305-533 (LIGAND-BINDING DOMAIN)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | OHT 4-HYDROXYTAMOXIFEN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8；20% PEG2000MME 0.6M SODIUM FORMATE 0.1M TRIS PH8, PH 8.00
|
Resolution 2.00 Å R-free 0.219 |
| 2FAI Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-2M and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide Deposited 2005-12-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：LIGAND BINDING DOMAIN
Chain B
298–554（257 aa）
Fragment：LIGAND BINDING DOMAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | 459 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；289 K；0.2M Ammonium Sulfate
0.1M Tris pH 8.5
25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 2.10 Å R-free 0.240 |
| 2G44 Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-1M-G and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide Deposited 2006-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：LIGAND BINDING DOMAIN
Chain B
298–554（257 aa）
Fragment：LIGAND BINDING DOMAIN
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | T3O 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；0.2M AMMONIUM SULFATE 0.1M TRIS PH 7.0 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 289K
|
Resolution 2.65 Å R-free 0.256 |
| 2G5O Human estrogen receptor alpha ligand-binding domain in complex with 2-(but-1-enyl)-17beta-estradiol and a glucocorticoid receptor interacting protein 1 NR BOX II Peptide Deposited 2006-02-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：Ligand Binding Domain
Chain B
298–554（257 aa）
Fragment：Ligand Binding Domain
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | DRQ (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；289 K；0.2M MAGENESIUM CHLORIDE 0.1M TRIS P 8.0 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 2.30 Å R-free 0.264 |
| 2I0J Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia Deposited 2006-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
304–547（244 aa）
Fragment：steroid binding domain
Chain B
304–547（244 aa）
Fragment：steroid binding domain
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | I0G (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；289 K；0.1M Tris, 0.2M magnesium chloride, 20% PEG 4000, 10% ethylene glycol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 289.0K
|
Resolution 2.90 Å R-free 0.263 |
| 2I0J Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia Deposited 2006-08-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
304–547（244 aa）
Fragment：steroid binding domain
Chain D
304–547（244 aa）
Fragment：steroid binding domain
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | I0G (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；289 K；0.1M Tris, 0.2M magnesium chloride, 20% PEG 4000, 10% ethylene glycol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 289.0K
|
Resolution 2.90 Å R-free 0.263 |
| 2IOG Human estrogen receptor alpha ligand-binding domain in complex with compound 11F Deposited 2006-10-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
309–554（246 aa）
Fragment：Steroid-binding region, residues 306-554
|
Not recorded | IOG N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-[2-PHENYL-6-(2-PIPERIDIN-1-YLETHOXY)-1H-INDOL-3-YL]ACETAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.1；297 K；2-10% PEG 3350, 0.02-0.20M MGCL2, IMIDAZOLE, VAPOR DIFFUSION, HANGING DROP, PH 7.10, temperature 297K
|
Resolution 1.60 Å R-free 0.328 |
| 2IOK Human estrogen receptor alpha ligand-binding domain in complex with compound 1D Deposited 2006-10-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Fragment：Steroid-binding region, residues 306-554
Chain B
301–554（254 aa）
Fragment：Steroid-binding region, residues 306-554
|
Not recorded | IOK N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.40 Å R-free 0.323 |
| 2JF9 ESTROGEN RECEPTOR ALPHA LBD IN COMPLEX WITH A TAMOXIFEN-SPECIFIC PEPTIDE ANTAGONIST Deposited 2007-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 12 PDB declaration: dodecameric |
Chain A
304–533（230 aa）
Fragment：LIGAND-BINDING DOMAIN, RESIDUES 304-533
Chain B
304–533（230 aa）
Fragment：LIGAND-BINDING DOMAIN, RESIDUES 304-533
Chain C
304–533（230 aa）
Fragment：LIGAND-BINDING DOMAIN, RESIDUES 304-533
|
Not recorded | OHT 4-HYDROXYTAMOXIFEN × 6 BCT BICARBONATE ION × 2 EDO 1,2-ETHANEDIOL × 12 CA CALCIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；2.5% PEG550MME 2.5% PEK20K 0.06M CALCIUM ACETATE 0.1M TRIS PH8.5, pH 8.50
|
Resolution 2.10 Å R-free 0.198 |
| 2JFA ESTROGEN RECEPTOR ALPHA LBD IN COMPLEX WITH AN AFFINITY-SELECTED COREPRESSOR PEPTIDE Deposited 2007-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
304–533（230 aa）
Fragment：LIGAND-BINDING DOMAIN, RESIDUES 304-533
Chain B
304–533（230 aa）
Fragment：LIGAND-BINDING DOMAIN, RESIDUES 304-533
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RAL RALOXIFENE × 2 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.6；0.35M AMMONIUM SULPHATE, 0.7M LITHIUM SULPHATE, 0.07M TRI-SODIUM CITRATE PH5.6, pH 5.60
|
Resolution 2.55 Å R-free 0.213 |
| 2LLO Solution NMR-derived structure of calmodulin N-lobe bound with ER alpha peptide Deposited 2011-11-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
287–305（19 aa）
Fragment：UNP residues 287-305
|
Not recorded | CA CALCIUM ION × 2 |
SOLUTION NMR
NMR measurement conditions
pH 7；310 K；Ionic strength (raw mmCIF value) 0.02；Pressure ambient
NMR sample composition
1 mM [U-100% 13C; U-100% 15N] TRIS, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2LLQ Solution nmr-derived structure of calmodulin c-lobe bound with er alpha peptide Deposited 2011-11-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
287–305（19 aa）
Fragment：UNP residues 287-305
|
Not recorded | CA CALCIUM ION × 2 |
SOLUTION NMR
NMR measurement conditions
pH 7；310 K；Ionic strength (raw mmCIF value) 0.02；Pressure ambient
NMR sample composition
1 mM [U-100% 13C; U-100% 15N] protein, 93% H2O/7% D2O | 93% H2O/7% D2O
|
Resolution not provided |
| 2OCF Human estrogen receptor alpha ligand-binding domain in complex with estradiol and the E2#23 FN3 monobody Deposited 2006-12-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–595（298 aa）
Fragment：Ligand Binding Domain, Residues 298-595
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；2.5M NaCl, 0.1M Imidazole, pH 8.0, 0.2M Zn(OAc)2, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 2.95 Å R-free 0.251 |
| 2OUZ Crystal Structure of Estrogen Receptor alpha-lasofoxifene complex Deposited 2007-02-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–553（253 aa）
Fragment：Ligand Binding Domain, residues 306-551
|
Not recorded | C3D (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.7；295 K；0.1 M NaHEPES, 0.5 M NaCl, 6% ethylene glycol, 10-12%PEG 8000, 5mM DTT, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.00 Å R-free 0.269 |
| 2P15 Crystal structure of the ER alpha ligand binding domain with the agonist ortho-trifluoromethylphenylvinyl estradiol Deposited 2007-03-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：Ligand Binding Domain (residues 298-554)
Chain B
298–554（257 aa）
Fragment：Ligand Binding Domain (residues 298-554)
|
Mutation：Y537S Mutation：Y537S | EZT (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA-1(10),2,4-TRIENE-3,17-DIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；20% PEG 4000, 0.2M Ammonium sulfate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.94 Å R-free 0.216 |
| 2POG Benzopyrans as Selective Estrogen Receptor b Agonists (SERBAs). Part 2: Structure Activity Relationship Studies on the Benzopyran Scaffold. Deposited 2007-04-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
304–551（248 aa）
Fragment：ligand binding domain (residues 304-551)
Chain B
304–551（248 aa）
Fragment：ligand binding domain (residues 304-551)
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | WST (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8；289 K；0.1 M Tris-HCl, pH 8.0, 0.2 M MgCl2, 20 % PEG 4000 and 10% ethylene glycol., VAPOR DIFFUSION, temperature 289K
|
Resolution 1.84 Å R-free 0.252 |
| 2Q6J Crystal Structure of Estrogen Receptor alpha Complexed to a B-N Substituted Ligand Deposited 2007-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：residues 298-554
Chain B
298–554（257 aa）
Fragment：residues 298-554
|
Mutation：Y537S Mutation：Y537S | A48 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；25-28% (w/v) PEG monomethyl ether 2000, 0.1M Bis Tris pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.70 Å R-free 0.297 |
| 2Q70 Estrogen receptor alpha ligand-binding domain complxed to a benzopyran ligand Deposited 2007-06-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
304–551（248 aa）
Fragment：ligand-binding domain (Residues 304-551)
Chain B
304–551（248 aa）
Fragment：ligand-binding domain (Residues 304-551)
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | DC8 (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；289 K；0.1M Tris, 0.2M magnesium chloride, 20% PEG 4000, 10% ethylene glycol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 1.95 Å R-free 0.303 |
| 2QA6 Crystal Structure of Estrogen Receptor Alpha mutant 537S Complexed with 4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol Deposited 2007-06-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
Chain B
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
|
Mutation：Y537S Mutation：Y537S | KN2 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.60 Å R-free 0.249 |
| 2QA8 Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Mutant 537S Complexed with Genistein Deposited 2007-06-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
Chain B
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | GEN GENISTEIN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 8.0
|
Resolution 1.85 Å R-free 0.264 |
| 2QAB Crystal Structure of Estrogen Receptor Alpha Ligand Binding Domain Mutant 537S Complexed with an Ethyl Indazole Compound Deposited 2007-06-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
Chain B
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
|
Mutation：Y537S Mutation：Y537S | EI1 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.89 Å R-free 0.270 |
| 2QE4 Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist Deposited 2007-06-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
304–551（248 aa）
Fragment：Ligand binding domain
Chain B
304–551（248 aa）
Fragment：Ligand binding domain
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | JJ3 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；100 mM MES pH 6.8, 0.5 M MgCl2, 15% w/v PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.279 |
| 2QGT Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed to an Ether Estradiol Compound Deposited 2007-06-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
Chain B
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
|
Mutation：Y537S Mutation：Y537S | EED (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 8.0
|
Resolution 2.15 Å R-free 0.240 |
| 2QGW Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with a Chloro-Indazole Compound Deposited 2007-06-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
Chain B
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
|
Mutation：Y537S Mutation：Y537S | EES 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.39 Å R-free 0.296 |
| 2QH6 Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with an Oxabicyclic diarylethylene Compound Deposited 2007-06-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
Chain B
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
|
Mutation：Y537S Mutation：Y537S | ODE DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 8.0
|
Resolution 2.70 Å R-free 0.291 |
| 2QR9 Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with an Oxabicyclic Derivative Compound Deposited 2007-07-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
Chain B
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
|
Mutation：Y537S Mutation：Y537S | HZ3 dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；0.1M Tris 8.5, 0.2M Magnesium Hexahydrate, 25% PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.262 |
| 2QSE Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain complexed with Burned Meat Compound 4-OH-PhIP Deposited 2007-07-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
Chain B
298–554（257 aa）
Fragment：Steroid-binding region, residues 298-554
|
Mutation：Y537S Mutation：Y537S | 1HP 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；0.2M Magnesium chloride hexahydrate, 0.1M Tris 8.5, 25% Polyehtlyene glycol 3,350, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.85 Å R-free 0.225 |
| 2QXM Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed to Burned Meat Compound PhIP Deposited 2007-08-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：STEROID-BINDING REGION, RESIDUES 298-554
Chain B
298–554（257 aa）
Fragment：STEROID-BINDING REGION, RESIDUES 298-554
|
Not recorded | PIQ 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；298 K；0.2M Magnesium chloride hexahydrate, 0.1M Tris 8.5, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 8.50
|
Resolution 2.30 Å R-free 0.296 |
| 2QXS Crystal Structure of Antagonizing Mutant 536S of the Estrogen Receptor Alpha Ligand Binding Domain Complexed to Raloxifene Deposited 2007-08-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：STEROID-BINDING REGION, RESIDUES 298-554
Chain B
298–554（257 aa）
Fragment：STEROID-BINDING REGION, RESIDUES 298-554
|
Mutation：L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | RAL RALOXIFENE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.70 Å R-free 0.216 |
| 2QZO Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with WAY-169916 Deposited 2007-08-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：STEROID-BINDING REGION, RESIDUES 298-554
Chain B
298–554（257 aa）
Fragment：STEROID-BINDING REGION, RESIDUES 298-554
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | KN1 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；0.2 M Magnesium chloride hexahydrate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.72 Å R-free 0.221 |
| 2R6W Estrogen receptor alpha ligand-binding domain complexed to a SERM Deposited 2007-09-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
304–551（248 aa）
Fragment：ligand binding domain, UNP residues 304-551
Chain B
304–551（248 aa）
Fragment：ligand binding domain, UNP residues 304-551
|
Mutation：C381S, C417S and C530S Mutation：C381S, C417S and C530S | LLB [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.8；298 K；100 mM MES pH 6.8, 0.5 M MgCl2, 15% w/v PEG 4000, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.00 Å R-free 0.257 |
| 2R6Y Estrogen receptor alpha ligand-binding domain in complex with a SERM Deposited 2007-09-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
304–551（248 aa）
Fragment：ligand binding domain, UNP RESIDUES 304-551
Chain B
304–551（248 aa）
Fragment：ligand binding domain, UNP RESIDUES 304-551
|
Mutation：C381S, C417S and C530S Mutation：C381S, C417S and C530S | LLC [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.8；298 K；100 mM MES pH 6.8, 0.5 M MgCl2, 15% w/v PEG 4000, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.00 Å R-free 0.271 |
| 2YAT Crystal structure of estradiol derived metal chelate and estrogen receptor-ligand binding domain complex Deposited 2011-02-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–551（251 aa）
Fragment：LIGAND-BINDING DOMAIN, RESIDUES 301-551
|
Mutation：YES | EU EUROPIUM ION × 2 EEU ESTRADIOL-PYRIDINIUM TETRAACETIC ACID × 2 FMT FORMIC ACID × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；20% POLYETHYLENE GLYCOL MONOMETHYL ETHER 5000, 5% TACSIMATE25, 0.1 M HEPES, PH 7.0.
|
Resolution 2.60 Å R-free 0.228 |
| 2YJA Stapled Peptides binding to Estrogen Receptor alpha. Deposited 2011-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
299–551（253 aa）
Fragment：LIGAND-BINDING DOMAIN, RESIDUES 299-551
|
Not recorded | EST ESTRADIOL × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.82 Å R-free 0.234 |
| 3CBO SET7/9-ER-AdoHcy complex Deposited 2008-02-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
298–307（10 aa）
Fragment：UNP residues 298-307
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 BME BETA-MERCAPTOETHANOL × 3 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8；40-42.5% PEG3350, 100 mM Tris, pH 8.0, VAPOR DIFFUSION
|
Resolution 1.65 Å R-free 0.231 |
| 3CBO SET7/9-ER-AdoHcy complex Deposited 2008-02-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
298–307（10 aa）
Fragment：UNP residues 298-307
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SAH S-ADENOSYL-L-HOMOCYSTEINE × 2 BME BETA-MERCAPTOETHANOL × 6 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8；40-42.5% PEG3350, 100 mM Tris, pH 8.0, VAPOR DIFFUSION
|
Resolution 1.65 Å R-free 0.231 |
| 3CBP Set7/9-ER-Sinefungin complex Deposited 2008-02-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
298–307（10 aa）
Fragment：UNP residues 298-307
|
Not recorded | SFG SINEFUNGIN × 1 BME BETA-MERCAPTOETHANOL × 3 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8；40-42.5% PEG3350, 100 mM Tris, pH 8.0, VAPOR DIFFUSION, pH 8.00
|
Resolution 1.42 Å R-free 0.243 |
| 3DT3 Human Estrogen receptor alpha LBD with GW368 Deposited 2008-07-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
299–551（253 aa）
Fragment：ligand binding domain
Chain B
299–551（253 aa）
Fragment：ligand binding domain
|
Not recorded | 369 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1M Hepes pH7.0, 12% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.262 |
| 3ERD HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH DIETHYLSTILBESTROL AND A GLUCOCORTICOID RECEPTOR INTERACTING PROTEIN 1 NR BOX II PEPTIDE Deposited 1999-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
294–554（261 aa）
Fragment：LIGAND-BINDING DOMAIN
Chain B
294–554（261 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Not recorded | CL CHLORIDE ION × 1 DES DIETHYLSTILBESTROL × 2 ACY ACETIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；WELL: 25-27%(W/V) PEG 4000, 0.180 M SODIUM ACETATE, 0.90 M TRIS PH 8.75-9.0 PROTEIN: 4.3 G/L TEMPERATURE: 19-21 DEGREES C, pH 8.5
|
Resolution 2.03 Å R-free 0.248 |
| 3ERT HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH 4-HYDROXYTAMOXIFEN Deposited 1999-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
294–554（261 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Not recorded | OHT 4-HYDROXYTAMOXIFEN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；WELL: 25-27%(W/V) PEG 4000, 0.180 M SODIUM ACETATE, 0.90 M TRIS PH 8.75-9.0
PROTEIN: 4.3 G/L TEMPERATURE: 19-21 DEGREES C, pH 7.0
|
Resolution 1.90 Å R-free 0.262 |
| 3HLV Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and 16-alpha-hydroxy-estrone ((8S,9R,13S,14R,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15, 16-octahydro-6H-cyclopenta[a]phenanthren-17-one Deposited 2009-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–550（253 aa）
Fragment：UNP residues 298-550
Chain B
298–550（253 aa）
Fragment：UNP residues 298-550
|
Mutation：Y537S Mutation：Y537S | J2Z (9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；0.05M magnesium chloride 0.1M HEPES 7.5 30%v/v polyethylene glycol MME 550, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 3.00 Å R-free 0.269 |
| 3HM1 Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one) Deposited 2009-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–550（253 aa）
Chain B
298–550（253 aa）
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | J3Z (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.3；289 K；0.15 M potassium bromide 30 %w/v polyethylene glycol MME 2000 , pH 8.3, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 2.33 Å R-free 0.289 |
| 3L03 Crystal Structure of human Estrogen Receptor alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II peptide and Estetrol (Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetrol) Deposited 2009-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–550（253 aa）
Chain B
298–550（253 aa）
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 GOL GLYCEROL × 1 4OH (14beta,15alpha,16alpha,17alpha)-estra-1,3,5(10)-triene-3,15,16,17-tetrol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；289 K；15% (v/v) ethanol, HEPES pH 7.5, MgCl2 , VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 1.90 Å R-free 0.220 |
| 3OS8 Estrogen Receptor Deposited 2010-09-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
299–553（255 aa）
Chain C
299–553（255 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KN0 4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；see publication, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.03 Å R-free 0.228 |
| 3OS8 Estrogen Receptor Deposited 2010-09-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
299–553（255 aa）
Chain D
299–553（255 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KN0 4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；see publication, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.03 Å R-free 0.228 |
| 3OS9 Estrogen Receptor Deposited 2010-09-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
299–553（255 aa）
Chain C
299–553（255 aa）
|
Not recorded | KN1 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；see publication, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.30 Å R-free 0.249 |
| 3OS9 Estrogen Receptor Deposited 2010-09-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
299–553（255 aa）
Chain D
299–553（255 aa）
|
Not recorded | KN1 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；see publication, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.30 Å R-free 0.249 |
| 3OSA Estrogen Receptor Deposited 2010-09-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
299–553（255 aa）
Chain C
299–553（255 aa）
|
Not recorded | KN3 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；see publication, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.30 Å R-free 0.240 |
| 3OSA Estrogen Receptor Deposited 2010-09-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
299–553（255 aa）
Chain D
299–553（255 aa）
|
Not recorded | KN3 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；see publication, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.30 Å R-free 0.240 |
| 3Q95 Crystal structure of human estrogen receptor alpha LBD in complex with GRIP peptide and estriol Deposited 2011-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand Binding Domain residues 298-554
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | ESL ESTRIOL × 1 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；289 K；0.2 M Lithium sulfate monohydrate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 2.05 Å R-free 0.241 |
| 3Q95 Crystal structure of human estrogen receptor alpha LBD in complex with GRIP peptide and estriol Deposited 2011-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
298–554（257 aa）
Fragment：LXXLL motif 2 residues 686-698
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | ESL ESTRIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；289 K；0.2 M Lithium sulfate monohydrate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350, VAPOR DIFFUSION, SITTING DROP, temperature 289K
|
Resolution 2.05 Å R-free 0.241 |
| 3UU7 Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-A Deposited 2011-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
Chain B
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 2OH 4,4'-PROPANE-2,2-DIYLDIPHENOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；300 mM NaCl, 100 mM NaHepes pH 7.75, 30% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.20 Å R-free 0.246 |
| 3UU7 Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-A Deposited 2011-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 2OH 4,4'-PROPANE-2,2-DIYLDIPHENOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；300 mM NaCl, 100 mM NaHepes pH 7.75, 30% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.20 Å R-free 0.246 |
| 3UU7 Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-A Deposited 2011-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 2OH 4,4'-PROPANE-2,2-DIYLDIPHENOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；300 mM NaCl, 100 mM NaHepes pH 7.75, 30% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.20 Å R-free 0.246 |
| 3UUA Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-AF Deposited 2011-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
Chain B
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 0CZ 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；300 mM NaCl, 100 mM Hepes pH 7.75, 32% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.05 Å R-free 0.231 |
| 3UUA Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-AF Deposited 2011-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 0CZ 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；300 mM NaCl, 100 mM Hepes pH 7.75, 32% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.05 Å R-free 0.231 |
| 3UUA Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-AF Deposited 2011-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 0CZ 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；300 mM NaCl, 100 mM Hepes pH 7.75, 32% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.05 Å R-free 0.231 |
| 3UUC Crystal structure of hERa-LBD (wt) in complex with bisphenol-C Deposited 2011-11-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
Chain B
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | 0D1 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；200 mM MgCl2, 100 mM BisTris pH 5.5, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.10 Å R-free 0.255 |
| 3UUC Crystal structure of hERa-LBD (wt) in complex with bisphenol-C Deposited 2011-11-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
Chain D
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | 0D1 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；200 mM MgCl2, 100 mM BisTris pH 5.5, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.10 Å R-free 0.255 |
| 3UUD Crystal structure of hERa-LBD (Y537S) in complex with estradiol Deposited 2011-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
Chain B
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | EST ESTRADIOL × 2 GOL GLYCEROL × 3 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；200 mM Li2SO4, 100 mM Tris pH 8.5, 30% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.60 Å R-free 0.195 |
| 3UUD Crystal structure of hERa-LBD (Y537S) in complex with estradiol Deposited 2011-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | EST ESTRADIOL × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；200 mM Li2SO4, 100 mM Tris pH 8.5, 30% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.60 Å R-free 0.195 |
| 3UUD Crystal structure of hERa-LBD (Y537S) in complex with estradiol Deposited 2011-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
302–552（251 aa）
Fragment：Ligand binding domain (residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | EST ESTRADIOL × 1 GOL GLYCEROL × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；200 mM Li2SO4, 100 mM Tris pH 8.5, 30% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.60 Å R-free 0.195 |
| 4AA6 The oestrogen receptor recognizes an imperfectly palindromic response element through an alternative side-chain conformation Deposited 2011-11-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain A
182–252（71 aa）
Fragment：RESIDUES 182-252
Chain B
182–252（71 aa）
Fragment：RESIDUES 182-252
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
20 MM MES PH 5.75, 1.8 MM SPERMINE, 2 MICROMOLAR ZINC CHLORIDE, 30 MM SODIUM CHLORIDE, 12 MM CALCIUM CHLORIDE, 10% MPD
|
Resolution 2.60 Å |
| 4AA6 The oestrogen receptor recognizes an imperfectly palindromic response element through an alternative side-chain conformation Deposited 2011-11-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain E
182–252（71 aa）
Fragment：RESIDUES 182-252
Chain F
182–252（71 aa）
Fragment：RESIDUES 182-252
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
20 MM MES PH 5.75, 1.8 MM SPERMINE, 2 MICROMOLAR ZINC CHLORIDE, 30 MM SODIUM CHLORIDE, 12 MM CALCIUM CHLORIDE, 10% MPD
|
Resolution 2.60 Å |
| 4DMA Crystal structure of ERa LBD in complex with RU100132 Deposited 2012-02-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
303–549（247 aa）
Fragment：unp residues 303-549
Chain B
303–549（247 aa）
Fragment：unp residues 303-549
|
Mutation：C530A Mutation：C530A | 0L8 2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；297 K；20%(w/v) PEG 3350, 80 mM MgCl2, 100 mM Tris, VAPOR DIFFUSION, HANGING DROP, temperature 297K, pH 8.5
|
Resolution 2.30 Å R-free 0.251 |
| 4IU7 Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 2b Deposited 2013-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S | 1GM 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.29 Å R-free 0.237 |
| 4IU7 Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 2b Deposited 2013-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S | 1GM 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.29 Å R-free 0.237 |
| 4IU7 Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 2b Deposited 2013-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
Chain B
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S Mutation：Y537S | 1GM 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.29 Å R-free 0.237 |
| 4IUI Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY derivative, 4a Deposited 2013-01-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
Chain B
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S Mutation：Y537S | 1GQ 4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.30 Å R-free 0.312 |
| 4IV2 Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY-derivative, 5a Deposited 2013-01-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
Chain B
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S Mutation：Y537S | 1GR 4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.14 Å R-free 0.226 |
| 4IV4 Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 5b Deposited 2013-01-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
Chain B
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S Mutation：Y537S | 1GS 4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.30 Å R-free 0.237 |
| 4IVW Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 6b Deposited 2013-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S | 1GJ 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.06 Å R-free 0.230 |
| 4IVW Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 6b Deposited 2013-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S | 1GJ 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.06 Å R-free 0.230 |
| 4IVW Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 6b Deposited 2013-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
Chain B
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S Mutation：Y537S | 1GJ 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.06 Å R-free 0.230 |
| 4IVY Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY-derivative, 7a Deposited 2013-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
Chain B
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S Mutation：Y537S | 1GT 4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 1.95 Å R-free 0.232 |
| 4IW6 Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 7b Deposited 2013-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
Chain B
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S Mutation：Y537S | 1GU 4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 1.98 Å R-free 0.227 |
| 4IW8 Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY-derivative, 9a Deposited 2013-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
Chain B
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S Mutation：Y537S | KN3 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.04 Å R-free 0.247 |
| 4IWC Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with a Dynamic Thiophene-derivative Deposited 2013-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
Chain B
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S Mutation：Y537S | 1GV 4,4'-thiene-2,5-diylbis(3-methylphenol) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.24 Å R-free 0.227 |
| 4IWF Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with a Dynamic Oxime-derivative Deposited 2013-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
Chain B
303–549（247 aa）
Fragment：Ligand-binding Domain, UNP residues 303-549
|
Mutation：Y537S Mutation：Y537S | 15Q 2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M magnesium chloride, 0.067M sodium chloride, 0.1M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 1.93 Å R-free 0.209 |
| 4JC3 14-3-3 protein interaction with Estrogen Receptor Alpha provides a novel drug target interface Deposited 2013-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
585–595（11 aa）
Fragment：UNP RESIDUES 585-595
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277.15 K；0.095M HEPES Na, 0.19M calcium chloride, 5% glycerol, 26.6% PEG400, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K
|
Resolution 2.05 Å R-free 0.235 |
| 4JDD 14-3-3 protein interaction with Estrogen Receptor Alpha provides a novel drug target interface Deposited 2013-02-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
585–595（11 aa）
Fragment：UNP RESIDUES 585-595
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | FSC FUSICOCCIN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277.15 K；0.095M HEPES Na, 0.19M calcium chloride, 5% glycerol, 26.6% PEG400, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K
|
Resolution 2.10 Å R-free 0.232 |
| 4MG5 Crystal structure of hERa-LBD (Y537S) in complex with chlordecone Deposited 2013-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
Chain B
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 3 A1AQV chlordecone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；340 mM sodium chloride, 100 mM HEPES, 32% PEG3350, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.05 Å R-free 0.228 |
| 4MG6 Crystal structure of hERa-LBD (Y537S) in complex with benzylbutylphtalate Deposited 2013-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
Chain B
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 27G benzyl butyl benzene-1,2-dicarboxylate × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；320 mM sodium chloride, 100 mM HEPES, 26% PEG3350, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.10 Å R-free 0.230 |
| 4MG7 Crystal structure of hERa-LBD (Y537S) in complex with ferutinine Deposited 2013-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
Chain B
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 27H ferutinine × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；320 mM sodium chloride, 100 mM HEPES, 24% PEG3350, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.15 Å R-free 0.230 |
| 4MG8 Crystal structure of hERa-LBD (Y537S) in complex with alpha-zearalanol Deposited 2013-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
Chain B
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 27J alpha-zearalanol × 2 GOL GLYCEROL × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；300 mM sodium chloride, 100 mM HEPES, 24% PEG3350, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.85 Å R-free 0.213 |
| 4MG9 Crystal structure of hERa-LBD (Y537S) in complex with butylparaben Deposited 2013-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
Chain B
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 27K butyl 4-hydroxybenzoate × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；300 mM sodium chloride, 100 mM HEPES, 28% PEG3350, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.00 Å R-free 0.237 |
| 4MGA Crystal structure of hERa-LBD (Y537S) in complex with 4-tert-octylphenol Deposited 2013-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
Chain B
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 27L 4-(2,4,4-trimethylpentan-2-yl)phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；320 mM sodium chloride, 100 mM HEPES, 28% PEG3350, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.80 Å R-free 0.222 |
| 4MGB Crystal structure of hERa-LBD (Y537S) in complex with TCBPA Deposited 2013-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
Chain B
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | XDH 4,4'-propane-2,2-diylbis(2,6-dichlorophenol) × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；320 mM sodium chloride, 100 mM HEPES, 30% PEG3350, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.85 Å R-free 0.250 |
| 4MGC Crystal structure of hERa-LBD (Y537S) in complex with benzophenone-2 Deposited 2013-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
Chain B
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 27M bis(2,4-dihydroxyphenyl)methanone × 2 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；300 mM sodium chloride, 100 mM HEPES, 28% PEG3350, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.15 Å R-free 0.240 |
| 4MGD Crystal structure of hERa-LBD (Y537S) in complex with HPTE Deposited 2013-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
Chain B
302–552（251 aa）
Fragment：ligand binding domain (UNP residues 302-552)
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 27N 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol × 2 GOL GLYCEROL × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；340 mM sodium chloride, 100 mM HEPES, 24% PEG3350, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.90 Å R-free 0.234 |
| 4O6F Structural Basis of Estrogen Receptor Alpha Methylation Mediated by Histone Methyltransferase SmyD2 Deposited 2013-12-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
261–271（11 aa）
Fragment：UNP residues 261-271
|
Not recorded | ZN ZINC ION × 3 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 NI NICKEL (II) ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；20% polyethylene glycol 3350, 100 mM Tris pH 7.5, 5% ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.82 Å R-free 0.235 |
| 4PP6 Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Resveratrol Deposited 2014-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
305–548（244 aa）
Fragment：ligand-binding domain (UNP residues 305-548)
Chain B
305–548（244 aa）
Fragment：ligand-binding domain (UNP residues 305-548)
|
Mutation：Y537S Mutation：Y537S | STL RESVERATROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG3350, 0.05 M magnesium chloride, 0.067 M sodium chloride, 0.1 M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.20 Å R-free 0.221 |
| 4PPP Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Fluoro-Resveratrol Deposited 2014-02-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
305–548（244 aa）
Fragment：ligand-binding domain (UNP residues 305-548)
Chain B
305–548（244 aa）
Fragment：ligand-binding domain (UNP residues 305-548)
|
Mutation：Y537S Mutation：Y537S | FSV 5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG3350, 0.05 M magnesium chloride, 0.067 M sodium chloride, 0.1 M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 2.69 Å R-free 0.247 |
| 4PPS Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with an A-CD ring estrogen derivative Deposited 2014-02-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
305–548（244 aa）
Fragment：ligand-binding domain (UNP residues 305-548)
Chain B
305–548（244 aa）
Fragment：ligand-binding domain (UNP residues 305-548)
|
Mutation：Y537S Mutation：Y537S | ESE (1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG3350, 0.05 M magnesium chloride, 0.067 M sodium chloride, 0.1 M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K
|
Resolution 1.93 Å R-free 0.202 |
| 4PXM The Estrogen Receptor Alpha Ligand Binding Domain D538G Mutant in Complex with Estradiol and a glucocorticoid receptor-interacting protein 1 NR box II peptide Deposited 2014-03-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
299–554（256 aa）
Fragment：D538G
Chain B
299–554（256 aa）
Fragment：D538G
|
Not recorded | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298.15 K；20% PEG 3,350, 1 mM Phenylalanine, 64 mM NaCl, 50 mM MgCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.15K
|
Resolution 1.90 Å R-free 0.214 |
| 4Q13 Apo Estrogen Receptor Alpha Ligand Binding Domain D538G Mutant with a glucocorticoid receptor-interacting protein 1 NR box II peptide Deposited 2014-04-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
299–554（256 aa）
Fragment：D538G
Chain B
299–554（256 aa）
Fragment：D538G
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298.15 K；30% PEG 3,350, 200 mM MgCl2, 100 mM Tris pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.15K
|
Resolution 2.24 Å R-free 0.249 |
| 4Q50 The Estrogen Receptor Alpha Ligand Binding Domain D538G Mutant in Complex with 4-hydroxytamoxifen Deposited 2014-04-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
299–554（256 aa）
Chain F
299–554（256 aa）
|
Not recorded | OHT 4-HYDROXYTAMOXIFEN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298.15 K；0.2 M Ammonium Sulfate, 10% glycerol, 100 mM Tris pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.15K
|
Resolution 3.07 Å R-free 0.283 |
| 4Q50 The Estrogen Receptor Alpha Ligand Binding Domain D538G Mutant in Complex with 4-hydroxytamoxifen Deposited 2014-04-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
299–554（256 aa）
Chain E
299–554（256 aa）
|
Not recorded | OHT 4-HYDROXYTAMOXIFEN × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298.15 K；0.2 M Ammonium Sulfate, 10% glycerol, 100 mM Tris pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.15K
|
Resolution 3.07 Å R-free 0.283 |
| 4Q50 The Estrogen Receptor Alpha Ligand Binding Domain D538G Mutant in Complex with 4-hydroxytamoxifen Deposited 2014-04-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
299–554（256 aa）
Chain G
299–554（256 aa）
|
Not recorded | OHT 4-HYDROXYTAMOXIFEN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298.15 K；0.2 M Ammonium Sulfate, 10% glycerol, 100 mM Tris pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.15K
|
Resolution 3.07 Å R-free 0.283 |
| 4Q50 The Estrogen Receptor Alpha Ligand Binding Domain D538G Mutant in Complex with 4-hydroxytamoxifen Deposited 2014-04-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
299–554（256 aa）
Chain H
299–554（256 aa）
|
Not recorded | OHT 4-HYDROXYTAMOXIFEN × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298.15 K；0.2 M Ammonium Sulfate, 10% glycerol, 100 mM Tris pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.15K
|
Resolution 3.07 Å R-free 0.283 |
| 4Q50 The Estrogen Receptor Alpha Ligand Binding Domain D538G Mutant in Complex with 4-hydroxytamoxifen Deposited 2014-04-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 8 PDB declaration: octameric |
Chain A
299–554（256 aa）
Chain B
299–554（256 aa）
Chain C
299–554（256 aa）
Chain D
299–554（256 aa）
Chain E
299–554（256 aa）
Chain F
299–554（256 aa）
Chain G
299–554（256 aa）
Chain H
299–554（256 aa）
|
Not recorded | OHT 4-HYDROXYTAMOXIFEN × 8 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298.15 K；0.2 M Ammonium Sulfate, 10% glycerol, 100 mM Tris pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.15K
|
Resolution 3.07 Å R-free 0.283 |
| 4TUZ Crystal structure of hERa-LBD (Y537S) in complex with alpha-zearalenol Deposited 2014-06-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Fragment：Residues 302-552
Chain B
302–552（251 aa）
Fragment：Residues 302-552
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | 36J (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one × 2 GOL GLYCEROL × 4 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；300-340 mM NaCl
100 mM Hepes
24-32 % PEG 3350
|
Resolution 1.90 Å R-free 0.207 |
| 4TV1 Crystal structure of hERa-LBD (Y537S) in complex with propylparaben Deposited 2014-06-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: Tetrameric |
Chain A
302–552（251 aa）
Fragment：Residues 302-552
Chain B
302–552（251 aa）
Fragment：Residues 302-552
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | 36M propyl 4-hydroxybenzoate × 2 GOL GLYCEROL × 5 EDO 1,2-ETHANEDIOL × 2 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；300-340 mM NaCl, 100 mM Hepes, 24-32 % PEG 3350
|
Resolution 1.85 Å R-free 0.202 |
| 4XI3 Estrogen Receptor Alpha Ligand Binding Domain in Complex with Bazedoxifene Deposited 2015-01-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–548（243 aa）
Fragment：UNP residues 306-548, Ligand Binding Domain
Chain C
306–548（243 aa）
Fragment：UNP residues 306-548, Ligand Binding Domain
|
Not recorded | 29S Bazedoxifene × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.6；298 K；33% PEG 3,350, 100 mM Tris pH 6.6, 250 mM MgCl2
|
Resolution 2.49 Å R-free 0.268 |
| 4XI3 Estrogen Receptor Alpha Ligand Binding Domain in Complex with Bazedoxifene Deposited 2015-01-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
306–548（243 aa）
Fragment：UNP residues 306-548, Ligand Binding Domain
Chain D
306–548（243 aa）
Fragment：UNP residues 306-548, Ligand Binding Domain
|
Not recorded | 29S Bazedoxifene × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.6；298 K；33% PEG 3,350, 100 mM Tris pH 6.6, 250 mM MgCl2
|
Resolution 2.49 Å R-free 0.268 |
| 4ZN7 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Diethylstilbestrol Deposited 2015-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
Chain B
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
|
Mutation：Y537S Mutation：Y537S | DES DIETHYLSTILBESTROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.93 Å R-free 0.226 |
| 4ZN9 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Oxabicyclic Heptene Sulfonate (OBHS) Deposited 2015-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
Chain B
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
|
Mutation：Y537S Mutation：Y537S | OBH cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.21 Å R-free 0.242 |
| 4ZNH Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Fluoro-substituted OBHS derivative Deposited 2015-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
Chain B
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
|
Mutation：Y537S Mutation：Y537S | OBC 2-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.93 Å R-free 0.251 |
| 4ZNS Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 3-Fluoro-substituted OBHS derivative Deposited 2015-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
Chain B
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
|
Mutation：Y537S Mutation：Y537S | OFB 3-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.86 Å R-free 0.236 |
| 4ZNT Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 3-Bromo-substituted OBHS derivative Deposited 2015-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
Chain B
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
|
Mutation：Y537S Mutation：Y537S | OBB 3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.90 Å R-free 0.214 |
| 4ZNU Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Methyl-substituted OBHS derivative Deposited 2015-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
Chain B
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
|
Mutation：Y537S Mutation：Y537S | 4Q9 2-methylphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.40 Å R-free 0.245 |
| 4ZNV Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Methoxy-substituted OBHS derivative Deposited 2015-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
Chain B
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
|
Mutation：Y537S Mutation：Y537S | 4Q7 2-methoxyphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.77 Å R-free 0.197 |
| 4ZNW Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 4-Bromo-substituted OBHS derivative Deposited 2015-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
Chain B
301–559（259 aa）
Fragment：ligand-binding domain, UNP residues 301-559
|
Mutation：Y537S Mutation：Y537S | OBM 4-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.31 Å R-free 0.236 |
| 5AAU Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist Deposited 2015-07-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND-BINDING DOMAIN, UNP RESIDUES 307-554
Chain B
307–554（248 aa）
Fragment：LIGAND-BINDING DOMAIN, UNP RESIDUES 307-554
|
Mutation：YES Mutation：YES | XBR 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；0.1 M PCTP, PH 6.5 (0.04 M SODIUM PROPIONATE, 0.02 M SODIUM CACODYLATE, 0.04 M BIS-TRIS PROPANE), 22% PEG3350, 0.2M MGCL2
|
Resolution 1.90 Å R-free 0.226 |
| 5AAV Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist Deposited 2015-07-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND-BINDING DOMAIN
Chain B
306–554（249 aa）
Fragment：LIGAND-BINDING DOMAIN
|
Mutation：YES Mutation：YES | GW5 (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；0.1 M PCTP, PH 6.5 (0.04 M SODIUM PROPIONATE, 0.02 M SODIUM CACODYLATE, 0.04 M BIS-TRIS PROPANE), 22% PEG3350, 0.2M MGCL2
|
Resolution 1.95 Å R-free 0.234 |
| 5ACC A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth Inhibition in Estrogen Receptor positive and ESR1 Mutant Models Deposited 2015-08-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND-BINDING DOMAIN, UNP RESIDUES 307-554
|
Mutation：YES | KE9 (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；0.1 M PCTP, PH 6.5 (0.04 M SODIUM PROPIONATE, 0.02 M SODIUM CACODYLATE, 0.04 M BIS-TRIS PROPANE), 22% PEG3350, 0.2M MGCL2
|
Resolution 1.88 Å R-free 0.266 |
| 5AK2 Oxyphenylpropenoic acids as Oral Selective Estrogen Receptor Down- Regulators. Deposited 2015-02-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND BINDING DOMAIN, RESIDUES 307-554
Chain B
307–554（248 aa）
Fragment：LIGAND BINDING DOMAIN, RESIDUES 307-554
|
Mutation：YES Mutation：YES | 85Z (E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
OF 0.1 M PCTP, PH 6.5 (0.04 M SODIUM PROPIONATE, 0.02 M SODIUM CACODYLATE, 0.04 M BIS-TRIS PROPANE), 22% PEG3350, 0.2M MGCL2
|
Resolution 2.19 Å R-free 0.262 |
| 5DI7 Crystal Structure of the ER-alpha Ligand-binding Domain in complex with an methyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol Deposited 2015-08-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5CQ (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.213 |
| 5DID Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a difluoro-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol Deposited 2015-08-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Chain B
298–554（257 aa）
|
Mutation：Y537S Mutation：Y537S | 5CK (1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.228 |
| 5DIE Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoro-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol Deposited 2015-08-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5CJ (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.247 |
| 5DIG Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoromethyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol Deposited 2015-09-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5CE (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.212 |
| 5DK9 Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a phenylamino-substituted ethyl triaryl-ethylene derivative 4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol Deposited 2015-09-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5CC 4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.28 Å R-free 0.238 |
| 5DKB Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 3-methylphenylamino-substituted ethyl triaryl-ethylene derivative 4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol Deposited 2015-09-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5C9 4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.40 Å R-free 0.226 |
| 5DKE Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 3-naphthyl-substituted, methyl, cis-diaryl-ethylene compound 4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol Deposited 2015-09-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5C8 4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.60 Å R-free 0.263 |
| 5DKG Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a t-butyl-substituted, methyl, triaryl-ethylene derivative 4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol Deposited 2015-09-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5C7 4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.15 Å R-free 0.233 |
| 5DKS Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 2-naphthylamino-substituted, ethyl, triaryl-ethylene derivative 4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol Deposited 2015-09-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5C6 4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.60 Å R-free 0.260 |
| 5DL4 Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a phenylamino-substituted, methyl, triaryl-ethylene derivative 4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol Deposited 2015-09-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5C4 4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.10 Å R-free 0.214 |
| 5DLR Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a triaryl-ethylene compound 4,4'-(2-phenylethene-1,1-diyl)diphenol Deposited 2015-09-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5DJ 4,4'-(2-phenylethene-1,1-diyl)diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.26 Å R-free 0.232 |
| 5DMC Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a nitrile-substituted triaryl-ethylene derivative 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile Deposited 2015-09-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5DH 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.40 Å R-free 0.246 |
| 5DMF Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 4-fluorophenylamino-substituted, methyl triaryl-ethylene derivative 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol Deposited 2015-09-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5DG 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.40 Å R-free 0.254 |
| 5DP0 Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 4-fluorophenylamino-substituted triaryl-ethylene derivative 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol Deposited 2015-09-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Chain B
298–554（257 aa）
|
Mutation：Y537S Mutation：Y537S | 5ES 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.38 Å R-free 0.238 |
| 5DRJ Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 3-methyl 2,5-diarylthiophene-core ligand 4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol) Deposited 2015-09-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Chain B
298–554（257 aa）
|
Mutation：Y537S Mutation：Y537S | 5EU 4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.07 Å R-free 0.222 |
| 5DRM Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 2,5-diarylthiophene-core ligand 4,4'-thiene-2,5-diylbis(3-chlorophenol) Deposited 2015-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Chain B
298–554（257 aa）
|
Mutation：Y537S Mutation：Y537S | 5ET 4,4'-thiene-2,5-diylbis(3-chlorophenol) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.215 |
| 5DTV Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dimethyl-substituted, 3,4-diarylthiophene dioxide core ligand Deposited 2015-09-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Chain B
298–554（257 aa）
|
Mutation：Y537S Mutation：Y537S | 5FS 3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.29 Å R-free 0.247 |
| 5DU5 Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 3,4-diarylthiophene dioxide core ligand Deposited 2015-09-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Chain B
298–554（257 aa）
|
Mutation：Y537S Mutation：Y537S | 5G2 3,4-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.19 Å R-free 0.250 |
| 5DUE Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a para-Hydroxyl-substituted, Sulfoxide-bridged Oxabicyclic Heptene Sulfonate (SOBHS)-2 Analog 4-hydroxyphenyl (1S,2S,4S,5S,6R,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]heptane-2-sulfonate 7-oxide Deposited 2015-09-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5FY 4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.09 Å R-free 0.238 |
| 5DUG Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Sulfoxide-bridged Oxabicyclic Heptene Sulfonate (SOBHS)-2 analog phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide Deposited 2015-09-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5FV phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.25 Å R-free 0.233 |
| 5DUH Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Sulfoxide-bridged Oxabicyclic Heptene Sulfonate (SOBHS)-3 analog phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide Deposited 2015-09-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5FT phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.239 |
| 5DVS Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a 2-Methyl-substituted Triaryl-imine 4,4'-[(2-methylphenyl)carbonimidoyl]diphenol Deposited 2015-09-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5G7 4,4'-[(2-methylphenyl)carbonimidoyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.28 Å R-free 0.263 |
| 5DVV Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Triaryl-imine analog 4,4'-(phenylcarbonimidoyl)diphenol Deposited 2015-09-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5G6 4,4'-(phenylcarbonimidoyl)diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.50 Å R-free 0.258 |
| 5DWE Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a 2-Chloro-substituted Triaryl-imine analog 4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol Deposited 2015-09-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5G5 4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.92 Å R-free 0.238 |
| 5DWG Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Triaryl-substituted Imine Analog, 4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol Deposited 2015-09-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5G4 4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.30 Å R-free 0.254 |
| 5DWI Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Resorcinyl 2-Chloro-substituted Diaryl-imine analog 4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol Deposited 2015-09-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5G3 4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.43 Å R-free 0.231 |
| 5DWJ Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Resorcinyl 4-Fluoro-substituted Diaryl-imine analog 4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol Deposited 2015-09-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5J2 4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.00 Å R-free 0.232 |
| 5DX3 Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P3 and Estradiol Deposited 2015-09-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
297–554（258 aa）
Chain B
297–554（258 aa）
|
Mutation：Y537S Mutation：Y537S | EST ESTRADIOL × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；15% PEG 3,350, 200 mM MgCl2, 100 mM Tris pH 8.0
|
Resolution 2.09 Å R-free 0.257 |
| 5DXB Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P1 and Estradiol Deposited 2015-09-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
297–554（258 aa）
Chain B
124–381（258 aa）
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S | EST ESTRADIOL × 2 GOL GLYCEROL × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；20% PEG 3,350, 200 mM MgCl2, 100 mM Tris pH 8.0
|
Resolution 2.08 Å R-free 0.210 |
| 5DXE Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P4 and Estradiol Deposited 2015-09-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
297–554（258 aa）
Chain B
297–554（258 aa）
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20% PEG 3,350, 200 mM MgCl2, 100 mM Tris pH 8.0
|
Resolution 1.50 Å R-free 0.201 |
| 5DXG Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-P5 Deposited 2015-09-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
297–554（258 aa）
Chain B
297–554（258 aa）
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | EST ESTRADIOL × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；25% PEG 3,350, 200 mM MgCl2, 100 mM Tris pH 8.0
|
Resolution 1.86 Å R-free 0.200 |
| 5DXK Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol Deposited 2015-09-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5J1 4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.23 Å R-free 0.226 |
| 5DXM Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 3-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenol Deposited 2015-09-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5J0 3-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.37 Å R-free 0.232 |
| 5DXP Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methyl]phenol Deposited 2015-09-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5HX 4-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methyl]phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.20 Å R-free 0.235 |
| 5DXQ Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(1s,5s)-bicyclo[3.3.1]non-9-ylidenemethanediyl]diphenol Deposited 2015-09-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5HZ 4,4'-[(1s,5s)-bicyclo[3.3.1]non-9-ylidenemethanediyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.40 Å R-free 0.239 |
| 5DXR Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3R)-3-methylcyclohexylidene]methanediyl}diphenol Deposited 2015-09-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5HW 4,4'-{[(3R)-3-methylcyclohexylidene]methanediyl}diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.28 Å R-free 0.235 |
| 5DY8 Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-ethylcyclohexylidene]methanediyl}diphenol Deposited 2015-09-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5K4 4,4'-{[(3S)-3-ethylcyclohexylidene]methanediyl}diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.03 Å R-free 0.243 |
| 5DYB Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)diphenol Deposited 2015-09-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5K2 4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.27 Å R-free 0.238 |
| 5DYD Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-(methylsulfanyl)cyclohexylidene]methanediyl}diphenol Deposited 2015-09-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5K1 4,4'-{[(3S)-3-(methylsulfanyl)cyclohexylidene]methanediyl}diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.48 Å R-free 0.256 |
| 5DZ0 Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(4-methylcyclohexylidene)methanediyl]diphenol Deposited 2015-09-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5K0 4,4'-[(4-methylcyclohexylidene)methanediyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.232 |
| 5DZ1 Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(4-ethylcyclohexylidene)methanediyl]diphenol Deposited 2015-09-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5JY 4,4'-[(4-ethylcyclohexylidene)methanediyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.20 Å R-free 0.239 |
| 5DZ3 Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diphenol Deposited 2015-09-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5JX 4,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.15 Å R-free 0.234 |
| 5DZH Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol Deposited 2015-09-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5KG 4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.11 Å R-free 0.220 |
| 5DZI Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol Deposited 2015-09-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5KF 4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.90 Å R-free 0.214 |
| 5E0W Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol Deposited 2015-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5KE 4,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.00 Å R-free 0.226 |
| 5E0X Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol Deposited 2015-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5KD 4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.01 Å R-free 0.237 |
| 5E14 Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3R)-3-phenylcyclohexylidene]methanediyl}diphenol Deposited 2015-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5KB 4,4'-{[(3R)-3-phenylcyclohexylidene]methanediyl}diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.22 Å R-free 0.255 |
| 5E15 Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol Deposited 2015-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5KA 4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.10 Å R-free 0.241 |
| 5E19 Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative methyl {4-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}acetate Deposited 2015-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5K7 methyl {4-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}acetate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.233 |
| 5E1C Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative dimethyl {(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}propanedioate Deposited 2015-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5K8 dimethyl {(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}propanedioate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.98 Å R-free 0.214 |
| 5EGV Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex the 3,4-diaryl-furan derivative 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol Deposited 2015-10-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5OS 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.86 Å R-free 0.276 |
| 5EHJ Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol Deposited 2015-10-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Chain B
298–554（257 aa）
|
Mutation：Y537S Mutation：Y537S | 5K5 4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.50 Å R-free 0.254 |
| 5EI1 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the imidazopyridine derivative 2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol Deposited 2015-10-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5OR 2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.40 Å R-free 0.228 |
| 5EIT Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the imidazopyridine derivative 2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol Deposited 2015-10-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 5P1 2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.68 Å R-free 0.238 |
| 5FQP Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 1. Deposited 2015-12-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND-BINDING DOMAIN, UNP 307-554
|
Mutation：YES | GQD (E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.1 M PCTP, PH 6.5 (0.04 M SODIUM PROPIONATE, 0.02 M SODIUM CACODYLATE, 0.04 M BIS-TRIS PROPANE), 22% PEG3350, 0.2M MGCL2
|
Resolution 1.88 Å R-free 0.231 |
| 5FQR Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 2. Deposited 2015-12-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND-BINDING DOMAIN, UNP RESIDUES 307-554
|
Mutation：YES | QHG (E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.1 M PCTP, PH 6.5 (0.04 M SODIUM PROPIONATE, 0.02 M SODIUM CACODYLATE, 0.04 M BIS-TRIS PROPANE), 22% PEG3350, 0.2M MGCL2
|
Resolution 1.88 Å R-free 0.237 |
| 5FQS Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 3. Deposited 2015-12-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND-BINDING DOMAIN, UNP RESIDUES 307-554
|
Mutation：YES | J0W (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.1 M PCTP, PH 6.5 (0.04 M SODIUM PROPIONATE, 0.02 M SODIUM CACODYLATE, 0.04 M BIS-TRIS PROPANE), 22% PEG3350, 0.2M MGCL2
|
Resolution 1.94 Å R-free 0.223 |
| 5FQT Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 4. Deposited 2015-12-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND-BINDING DOMAIN, UNP RESIDUES 307-554
|
Mutation：YES | 7QN (E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.1 M PCTP, PH 6.5 (0.04 M SODIUM PROPIONATE, 0.02 M SODIUM CACODYLATE, 0.04 M BIS-TRIS PROPANE), 22% PEG3350, 0.2M MGCL2
|
Resolution 1.99 Å R-free 0.232 |
| 5FQV Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 5. Deposited 2015-12-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：LIGAND-BINDING DOMAIN, UNP RESIDUES 307-554
|
Mutation：YES | VQI (E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.1 M PCTP, PH 6.5 (0.04 M SODIUM PROPIONATE, 0.02 M SODIUM CACODYLATE, 0.04 M BIS-TRIS PROPANE), 22% PEG3350, 0.2M MGCL2
|
Resolution 1.74 Å R-free 0.234 |
| 5GS4 Crystal structure of estrogen receptor alpha in complex with a stabilized peptide antagonist Deposited 2016-08-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
305–547（243 aa）
Fragment：UNP residues 305-547
|
Not recorded | PO4 PHOSPHATE ION × 2 EST ESTRADIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M Sodium citrate tribasic dihydrate, 1.0 M Ammonium phosphate monobasic
|
Resolution 2.40 Å R-free 0.281 |
| 5GTR estrogen receptor alpha in complex with a stabilized peptide antagonist 6 Deposited 2016-08-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
305–547（243 aa）
Fragment：UNP residues 305-547
|
Not recorded | EST ESTRADIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.2 M Magnesium acetate tetrahydrate, 0.1 M Sodium cacodylate trihydrate, 20% w/v Polyethylene glycol 8000
|
Resolution 2.80 Å R-free 0.367 |
| 5HYR Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Stapled Peptide SRC2-SP2 and Estradiol Deposited 2016-02-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
129–386（258 aa）
Fragment：UNP Residues 302-559
Chain B
129–386（258 aa）
Fragment：UNP Residues 302-559
|
Mutation：Y537S Mutation：Y537S | EST ESTRADIOL × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293.15 K；PEG 3,350, MgCl2, Tris pH 8.0
|
Resolution 2.27 Å R-free 0.252 |
| 5JMM Crystal structure of hERa-LBD (Y537S) in complex with biochanin A Deposited 2016-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
302–552（251 aa）
Chain B
302–552（251 aa）
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | QSO 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one × 2 GOL GLYCEROL × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.75；291 K；250 mM NaCl
100 mM Hepes
16% PEG3350
5% DMSO
10 mM b-mercaptoethanol
|
Resolution 2.10 Å R-free 0.216 |
| 5KCC Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Oxabicyclic Heptene Sulfonamide (OBHS-N) Deposited 2016-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | OB1 (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.39 Å R-free 0.265 |
| 5KCD Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl Substituted OBHS-N derivative Deposited 2016-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | OB2 (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.82 Å R-free 0.205 |
| 5KCE Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl, 2-chlorobenzyl OBHS-N derivative Deposited 2016-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | OB3 (1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.85 Å R-free 0.250 |
| 5KCF Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-methoxybenzyl OBHS-N derivative Deposited 2016-06-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | OB5 (1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 1 OB4 (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.07 Å R-free 0.236 |
| 5KCT Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-chlorobenzyl OBHS-N derivative Deposited 2016-06-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | OB7 (1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 1 OB6 (1S,2R,4S)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.60 Å R-free 0.212 |
| 5KCU Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, alpha-naphthyl OBHS-N derivative Deposited 2016-06-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | OB8 (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.03 Å R-free 0.252 |
| 5KCW Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl OBHS-N derivative Deposited 2016-06-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | OB9 (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.91 Å R-free 0.245 |
| 5KD9 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl 4-chlorobenzyl OBHS-N derivative Deposited 2016-06-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | OBT (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.78 Å R-free 0.213 |
| 5KR9 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Coumestrol Deposited 2016-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | CUE Coumestrol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.25 Å R-free 0.251 |
| 5KRA Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with DDT and DDE Deposited 2016-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 6WS 1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene × 1 6WT 1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.40 Å R-free 0.248 |
| 5KRA Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with DDT and DDE Deposited 2016-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain E
125–381（257 aa）
Fragment：ligand-binding domain
Chain F
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 6WS 1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene × 1 6WT 1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.40 Å R-free 0.248 |
| 5KRC Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Zearalenone Deposited 2016-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | ZER (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.40 Å R-free 0.235 |
| 5KRF Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Dynamic WAY derivative, 1a Deposited 2016-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 6WL 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.19 Å R-free 0.266 |
| 5KRH Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 16-benzylidene estrone Deposited 2016-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 6WN (8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl-16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[ a]phenanthren-17-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.243 |
| 5KRI Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 16b-benzyl 17b-estradiol Deposited 2016-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 6WM (8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-13-methyl-16-(phenylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.25 Å R-free 0.220 |
| 5KRJ Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an a-naphthyl Substituted OBHS derivative Deposited 2016-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 6WP naphthalen-1-yl (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.70 Å R-free 0.235 |
| 5KRK Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-((5-bromo-2,3-dihydro-1H-inden-1-ylidene)methylene)diphenol Deposited 2016-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 6WQ 4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.39 Å R-free 0.232 |
| 5KRL Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD ring estrogen, (1S,7aS)-5-(2-chloro-4-hydroxyphenyl)-7a-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol Deposited 2016-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 6WR (1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.40 Å R-free 0.218 |
| 5KRM Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD ring estrogen, (1S,7aS)-5-(2,5-difluoro-4-hydroxyphenyl)-7a-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol Deposited 2016-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 6WU (1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.213 |
| 5KRO Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Methyl(phenyl)amino-substituted Estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(methyl(phenyl)amino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol Deposited 2016-07-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 6WW (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.10 Å R-free 0.228 |
| 5N10 Cucurbit[8]uril and 14-3-3 based binary bivalent supramolecular-protein assembly platform Deposited 2017-02-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
584–595（12 aa）
Fragment：UNP residues 584-595
Chain D
584–595（12 aa）
Fragment：UNP residues 584-595
Chain F
584–595（12 aa）
Fragment：UNP residues 584-595
|
Mutation：T593TPO Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：T593TPO Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：T593TPO Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 1 C8L Cucurbit[8]uril × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277.15 K；PEG 1500, sodium citrate
|
Resolution 1.60 Å R-free 0.194 |
| 5T0X Solution NMR-derived structure of calmodulin bound with ER alpha peptides Deposited 2016-08-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
287–305（19 aa）
Fragment：UNP residues 287-305
Chain C
287–305（19 aa）
Fragment：UNP residues 287-305
|
Not recorded | CA CALCIUM ION × 4 |
SOLUTION NMR
NMR measurement conditions
pH 7；310 K；Ionic strength (raw mmCIF value) 50；Pressure 1
NMR sample composition
1 mM [U-99% 15N] 15N-labeled CaM/ERalpha | 90% H2O/10% D2O
NMR sample composition
1 mM [U-99% 13C; U-99% 15N] 13C/15N-CaM/ERalpha | 90% H2O/10% D2O
NMR sample composition
1 mM [U-99% 13C; U-99% 15N] 13C/15N-CaM/ERalpha | 100% D2O
|
Resolution not provided |
| 5T1Z Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Ethoxytriphenylethylene and GRIP Peptide Deposited 2016-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
305–554（250 aa）
Chain B
305–554（250 aa）
|
Not recorded | Q97 4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；293 K；0.15 M KBr, 30% w/v MPEG 2,000, 100 mM Tris pH 8.3
|
Resolution 2.10 Å R-free 0.246 |
| 5T92 ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methy l-1,2,3,4- tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid Deposited 2016-09-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–553（253 aa）
Fragment：residues 301-553
Chain B
301–553（253 aa）
Fragment：residues 301-553
|
Not recorded | 77W (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.2 M Magnesium Chloride hexahydrate, 0.1 M Tris-HCl pH 8.5, 21% PEG 3350
|
Resolution 2.22 Å R-free 0.282 |
| 5T97 ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2 -yl)phenyl]-1,2,3,4- tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid Deposited 2016-09-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–553（253 aa）
Fragment：residues 301-553
Chain B
301–553（253 aa）
Fragment：residues 301-553
|
Not recorded | 782 (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；25% PEG 3350, 0.3 M Magnesium Chloride
|
Resolution 3.00 Å R-free 0.291 |
| 5TLD Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol Deposited 2016-10-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 6WV (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.38 Å R-free 0.237 |
| 5TLF Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Constrained WAY Derivative, 4-(2-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl)benzene-1,3-diol Deposited 2016-10-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 7EF 4-[2-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.20 Å R-free 0.229 |
| 5TLG Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-4,4''-dihydroxy-3'-((hydroxyiminio)methyl)-[1,1':2',1''-terphenyl]-4'-olate Deposited 2016-10-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 7EG 2~3~-[(E)-(hydroxyimino)methyl][1~1~,2~1~:2~2~,3~1~-terphenyl]-1~4~,2~4~,3~4~-triol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.23 Å R-free 0.230 |
| 5TLL Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-2-chloro-4'-hydroxy-4-((hydroxyiminio)methyl)-[1,1'-biphenyl]-3-olate Deposited 2016-10-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 7EL 2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.42 Å R-free 0.238 |
| 5TLM Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4',4''-(thiophene-2,3,5-triyl)triphenol Deposited 2016-10-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 7EM 4,4',4''-(thiene-2,3,5-triyl)triphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.50 Å R-free 0.277 |
| 5TLO Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with a Squaric Acid-linked Dimeric Estrogen Deposited 2016-10-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 7EE (14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.28 Å R-free 0.241 |
| 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 Deposited 2016-10-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 7EH 3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine × 1 7ET 3-fluorophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.08 Å R-free 0.232 |
| 5TLT Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with octane-1,8-diyl bis(2,3-bis(4-hydroxyphenyl)pentanoate) Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 7ED 8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.90 Å R-free 0.221 |
| 5TLU Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the PEG-linked Dimeric Estrogen, EE2-(eg)6-EE2-amine Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 7EE (14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.22 Å R-free 0.223 |
| 5TLV Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-(thiophene-2,3-diyl)bis(3-fluorophenol) Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7ES 4,4'-(thiene-2,3-diyl)bis(3-fluorophenol) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.32 Å R-free 0.236 |
| 5TLX Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 3,4-bis(4-hydroxyphenyl)thiophene 1,1-dioxide Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7EH 3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine × 2 7G5 3,4-bis(4-hydroxyphenyl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.10 Å R-free 0.226 |
| 5TLY Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 3,4-bis(2-fluoro-4-hydroxyphenyl)thiophene 1,1-dioxide Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP RESIDUES 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP RESIDUES 125-381
|
Mutation：Y537S Mutation：Y537S | 7ER 3,4-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.14 Å R-free 0.221 |
| 5TM1 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,5-bis(2-fluoro-4-hydroxyphenyl)thiophene 1-oxide Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7EQ 2,5-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.23 Å R-free 0.236 |
| 5TM2 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,5-bis(2-chloro-4-hydroxyphenyl)thiophene 1-oxide Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7EO 2,5-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.60 Å R-free 0.244 |
| 5TM3 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,3-bis(2-chloro-4-hydroxyphenyl)thiophene 1-oxide Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7EN (1S)-2,3-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.19 Å R-free 0.234 |
| 5TM4 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC Analog, 5-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)pentanoic acid Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7E3 5-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.25 Å R-free 0.236 |
| 5TM5 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, 5-(4-((1R,4S,6R)-6-((4-bromophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)pentanoic acid Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7EV 5-{4-[(1S,4S,5R)-5-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.232 |
| 5TM6 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, 6-(4-((1R,4S,6R)-6-((4-bromophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)hexanoic acid Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain
Chain B
125–381（257 aa）
Fragment：ligand-binding domain
|
Mutation：Y537S Mutation：Y537S | 7J9 6-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}hexanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.54 Å R-free 0.245 |
| 5TM7 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, 7-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)heptanoic acid Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7JY 7-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.40 Å R-free 0.231 |
| 5TM8 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, 7-(4-((1R,4S,6R)-6-((4-bromophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)heptanoic acid Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7K6 7-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.99 Å R-free 0.222 |
| 5TM9 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC Analog, (E)-3-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)acrylic acid Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7KL 3-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}prop-2-enoic acid × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.50 Å R-free 0.237 |
| 5TML Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, (E)-6-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7E1 6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.25 Å R-free 0.233 |
| 5TMM Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC analog, (E)-6-(4-((1R,4S,6R)-6-((4-bromophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7M4 6-{4-[(1S,4S,6S)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.20 Å R-free 0.251 |
| 5TMO Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Arene Core OBHS derivative, phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7M1 phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.17 Å R-free 0.233 |
| 5TMQ Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Arene Core OBHS derivative, 4-bromophenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 7M7 4-bromophenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.242 |
| 5TMR Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Cyclofenil-ASC derivative, ethyl (E)-3-(4-(cyclohexylidene(4-hydroxyphenyl)methyl)phenyl)acrylate Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7FD ethyl 3-{4-[cyclohexylidene(4-hydroxyphenyl)methyl]phenyl}prop-2-enoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.30 Å R-free 0.238 |
| 5TMS Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Cyclofenil-ASC derivative, ethyl (E)-3-(4-(bicyclo[3.3.1]nonan-9-ylidene(4-hydroxyphenyl)methyl)phenyl)acrylate Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7FG ethyl 3-(4-{[(1s,5s)-bicyclo[3.3.1]nonan-9-ylidene](4-hydroxyphenyl)methyl}phenyl)prop-2-enoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.241 |
| 5TMT Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-((1,3-dihydro-2H-inden-2-ylidene)methylene)diphenol Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7FJ 4,4'-[(1,3-dihydro-2H-inden-2-ylidene)methylene]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.05 Å R-free 0.247 |
| 5TMU Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-(cycloheptylidenemethylene)diphenol Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7FL 4,4'-(cycloheptylidenemethylene)diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.43 Å R-free 0.237 |
| 5TMV Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS analog, 4-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7FO 4-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.38 Å R-free 0.252 |
| 5TMW Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS derivative, 4-acetamidophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7FP 4-(acetylamino)phenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.29 Å R-free 0.245 |
| 5TMZ Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the estradiol derivative, (8S,9S,13S,14S,17S)-16-(3-methoxybenzyl)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7FQ (9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.21 Å R-free 0.242 |
| 5TN1 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the estradiol derivative, (8S,9S,13S,14S,E)-17-((4-isopropylphenyl)imino)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7FR (9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.06 Å R-free 0.215 |
| 5TN3 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the estradiol derivative, (8S,9S,13S,14S)-17-((4-isopropylphenyl)amino)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7FS (9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.54 Å R-free 0.256 |
| 5TN4 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the ACD-ring estrogen, (S)-5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7FZ (1S)-5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.86 Å R-free 0.218 |
| 5TN5 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the AC-ring estrogen, (1S,3aS,5S,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7G0 (1S,3aS,5S,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.89 Å R-free 0.233 |
| 5TN6 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Spiro BC-estradiol, (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7G1 (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.09 Å R-free 0.225 |
| 5TN7 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-3'-fluoro-4'-hydroxy-3-((hydroxyiminio)methyl)-[1,1'-biphenyl]-4-olate Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7G2 3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.24 Å R-free 0.235 |
| 5TN8 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-4'-hydroxy-3-((hydroxyiminio)methyl)-[1,1'-biphenyl]-4-olate Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
Chain B
298–554（257 aa）
Fragment：ligand-binding domain (UNP residues 298-554)
|
Mutation：Y537S Mutation：Y537S | 7G3 3-[(Z)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.65 Å R-free 0.259 |
| 5TN9 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-5-(4-hydroxyphenyl)-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate Deposited 2016-10-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：L372S, L536S Mutation：L372S, L536S | 7EC 4-bromophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.25 Å R-free 0.238 |
| 5TN9 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-5-(4-hydroxyphenyl)-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate Deposited 2016-10-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：ligand-binding domain
Chain D
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：L372S, L536S Mutation：L372S, L536S | 7EC 4-bromophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.25 Å R-free 0.238 |
| 5TNB Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-6-(4-(2-(dimethylamino)ethoxy)phenyl)-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate Deposited 2016-10-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：ligand-binding domain
Chain B
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：L372S, L536S Mutation：L372S, L536S | 7EB 4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.08 Å R-free 0.218 |
| 5TNB Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-6-(4-(2-(dimethylamino)ethoxy)phenyl)-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate Deposited 2016-10-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：ligand-binding domain
Chain D
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：L372S, L536S Mutation：L372S, L536S | 7EB 4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.08 Å R-free 0.218 |
| 5U2B Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol, without a coactivator peptide Deposited 2016-11-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 6WV (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.22 Å R-free 0.229 |
| 5U2B Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol, without a coactivator peptide Deposited 2016-11-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain D
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 6WV (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.22 Å R-free 0.229 |
| 5U2B Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol, without a coactivator peptide Deposited 2016-11-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain F
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | 6WV (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 2.22 Å R-free 0.229 |
| 5U2D Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Oxabicyclic Heptene Sulfonate (OBHS) Deposited 2016-11-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
Chain B
125–381（257 aa）
Fragment：ligand-binding domain, UNP residues 125-381
|
Mutation：Y537S Mutation：Y537S | OBH cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；294 K；15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris
|
Resolution 1.86 Å R-free 0.215 |
| 5UFW Estrogen Receptor Alpha Ligand Binding Domain in Complex with OP1154 Deposited 2017-01-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Chain B
306–554（249 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | 86V (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；20% PEG 3,350, Tris pH 7.5, and 200 mM MgCl2
|
Resolution 1.58 Å R-free 0.210 |
| 5UFX Estrogen Receptor Alpha Ligand Binding Domain in Complex with OP1074 Deposited 2017-01-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Chain B
306–554（249 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | 86Y (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；10% PEG 3,350, Bis-Tris pH 6.2, 200 mM MgCl2
|
Resolution 1.55 Å R-free 0.230 |
| 5W9C Estrogen Receptor Alpha Ligand Binding Domain C381S, C417S, C530S in Complex with 4-hydroxytamoxifen Deposited 2017-06-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | OHT 4-HYDROXYTAMOXIFEN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8K, pH 6.5
|
Resolution 1.80 Å R-free 0.242 |
| 5W9C Estrogen Receptor Alpha Ligand Binding Domain C381S, C417S, C530S in Complex with 4-hydroxytamoxifen Deposited 2017-06-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
307–554（248 aa）
Chain D
307–554（248 aa）
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | OHT 4-HYDROXYTAMOXIFEN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8K, pH 6.5
|
Resolution 1.80 Å R-free 0.242 |
| 5W9D Estrogen Receptor Alpha Ligand Binding Domain C381S, C417S, C530S Mutant in Complex with Endoxifen Deposited 2017-06-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Chain B
306–554（249 aa）
|
Not recorded | 9XY Endoxifen × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, Magnesium Chloride, Tris pH 8.0
|
Resolution 1.65 Å R-free 0.195 |
| 5WGD Estrogen Receptor Alpha Ligand Binding Domain in Complex with Estradiol and SRC2-LP1 Deposited 2017-07-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
124–381（258 aa）
Chain B
124–381（258 aa）
|
Mutation：Y364S Mutation：Y364S | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；PEG 3,350, MgCl2, Tris pH 8.5
|
Resolution 1.80 Å R-free 0.208 |
| 5WGQ Estrogen Receptor Alpha Ligand Binding Domain in Complex with Estradiol and SRC2-BCP1 Deposited 2017-07-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
124–381（258 aa）
Chain B
124–381（258 aa）
|
Mutation：Y364S Mutation：Y364S | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；PEG 3,350, Tris pH 8.5, MgCl2
|
Resolution 2.30 Å R-free 0.257 |
| 6B0F ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH LSZ102 Deposited 2017-09-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–553（253 aa）
Fragment：residues 301-553
Chain B
301–553（253 aa）
Fragment：residues 301-553
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | C6V LSZ102 × 2 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；294 K；0.1 M TRIS-HCL (PH 8.5), 22% PEG 3350, 0.20 M MAGNESIUM CHLORIDE
|
Resolution 2.86 Å R-free 0.299 |
| 6C42 Estrogen Receptor Alpha Ligand Binding Domain in Complex with OP1156 Deposited 2018-01-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Chain B
306–554（249 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | 85M (2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；15% PEG 3,350, HEPES pH 6.5, 200 mM MgCl2
|
Resolution 2.00 Å R-free 0.268 |
| 6CBZ Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Estradiol and GRIP Peptide Deposited 2018-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
305–554（250 aa）
Chain B
305–554（250 aa）
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | EST ESTRADIOL × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；20% PEG3350, 100 mM MgCl2, Tris pH 8.0
|
Resolution 1.65 Å R-free 0.213 |
| 6CHW Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942. Deposited 2018-02-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–551（246 aa）
|
Mutation：C381S, C417S, Y537S | F3D 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide × 2 EDO 1,2-ETHANEDIOL × 6 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；6-12% PEG 3350, 50-150 mM MgCL2, 0.1 M imidazole pH 7.1
|
Resolution 1.89 Å R-free 0.257 |
| 6CHZ Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224. Deposited 2018-02-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
|
Mutation：C381S, C417S, Y537S | F3D 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；6-12% PEG 3350, 50-150 mM MgCl2, 0.1 M imidazole pH 7.1
|
Resolution 1.68 Å R-free 0.262 |
| 6CZN Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Z2OHTPE and a glucocorticoid receptor-interacting protein 1 NR box II peptide Deposited 2018-04-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
125–381（257 aa）
Chain B
125–381（257 aa）
|
Mutation：Y537S Mutation：Y537S | FNJ 4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；25% PEG 3,350, 200 mM MgCl2, Tris pH 8.0
|
Resolution 2.50 Å R-free 0.238 |
| 6D0F Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with 3OHTPE and GRIP Peptide Deposited 2018-04-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
305–554（250 aa）
Chain B
305–554（250 aa）
|
Mutation：Y537S Mutation：Y537S | FYS 4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；25% PEG 3,350, Tris pH 8.0, 200 mM MgCl2
|
Resolution 2.50 Å R-free 0.241 |
| 6DF6 Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab Deposited 2018-05-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–553（256 aa）
Chain B
298–553（256 aa）
|
Not recorded | G8Y (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；grid of PEG 3350 vs. MgCl2 with a buffer of Bis-TRIS at pH 6-6.5
|
Resolution 2.50 Å R-free 0.273 |
| 6DF6 Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab Deposited 2018-05-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–553（256 aa）
Chain D
298–553（256 aa）
|
Not recorded | G8Y (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；grid of PEG 3350 vs. MgCl2 with a buffer of Bis-TRIS at pH 6-6.5
|
Resolution 2.50 Å R-free 0.273 |
| 6DFN Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa Deposited 2018-05-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–553（256 aa）
Chain B
298–553（256 aa）
|
Not recorded | G9J (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol × 2 NI NICKEL (II) ION × 1 G91 (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；Grid of PEG 3350 vs. MgCl2 with a buffer of Bis-TRIS at pH 6-6.5
|
Resolution 2.10 Å R-free 0.265 |
| 6DFN Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa Deposited 2018-05-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–553（256 aa）
Chain D
298–553（256 aa）
|
Not recorded | G9J (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol × 2 G91 (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；Grid of PEG 3350 vs. MgCl2 with a buffer of Bis-TRIS at pH 6-6.5
|
Resolution 2.10 Å R-free 0.265 |
| 6HHP Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 1 Deposited 2018-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 G4Z (1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；278 K；0.095M Hepes, 0.19M CaCl2, 5% glycerol, 26% PEG 400
|
Resolution 1.80 Å R-free 0.215 |
| 6HKB Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 3 Deposited 2018-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 G8Q (1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；278 K；0.095M Hepes, 0.19M CaCl2, 5% glycerol, 26% PEG400
|
Resolution 1.70 Å R-free 0.200 |
| 6HKF Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 4 Deposited 2018-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 G8T (1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；278 K；0.095M Hepes, 0.19M CaCl2, 5% glycerol, 26% PEG 400
|
Resolution 1.80 Å R-free 0.211 |
| 6HMU Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C45 mutant bound to disulfide fragment PPI stabilizer 6 Deposited 2018-09-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 GE8 2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；278 K；0.095M Hepes, 0.19M CaCl2, 5% glycerol, 26% PEG 400
|
Resolution 1.20 Å R-free 0.206 |
| 6IAR Tricyclic indazoles a novel class of selective estrogen receptor degrader antagonists Deposited 2018-11-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–547（241 aa）
|
Not recorded | H8W 3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；#61 WELL D5: 12% PEG 3350, 0.16M MGCL2,
0.08M PCTP PH6.5, 0.2M LICL
|
Resolution 1.84 Å R-free 0.239 |
| 6OWC Mutant estrogen receptor alpha (ERa) Y537S covalently bound to H3B-6545. Deposited 2019-05-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Chain B
298–554（257 aa）
|
Mutation：Y537S, C147S Mutation：Y537S, C147S | ND1 (2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；40% PEG 1000, 60 mM NaCl, 0.1 M TAPS pH 9.0
|
Resolution 1.85 Å R-free 0.226 |
| 6PET Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha Deposited 2019-06-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–553（256 aa）
Chain D
298–553（256 aa）
|
Not recorded | G9J (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol × 1 ODY (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；295 K；25-35% PEG 3,350
0.1 M Bis-Tris (pH 6.1-6.5)
150-300 mM MgCl2
|
Resolution 2.20 Å R-free 0.232 |
| 6PET Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha Deposited 2019-06-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
298–553（256 aa）
Chain C
298–553（256 aa）
|
Not recorded | G9J (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol × 1 ODY (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；295 K；25-35% PEG 3,350
0.1 M Bis-Tris (pH 6.1-6.5)
150-300 mM MgCl2
|
Resolution 2.20 Å R-free 0.232 |
| 6PFM Crystal structure of GDC-0927 bound to estrogen receptor alpha Deposited 2019-06-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–553（256 aa）
Chain D
298–553（256 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | OGJ (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；25-35% PEG 3,350
0.1 M Bis-Tris (pH 6.1-6.5)
150-300 mM MgCl2
|
Resolution 2.84 Å R-free 0.249 |
| 6PIT Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with SRC2 Stapled Peptide 41A and Estradiol Deposited 2019-06-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
297–554（258 aa）
Chain B
297–554（258 aa）
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；20 mM Tris pH 8.0, 15% PEG 3,350, 200 mM MgCl2
|
Resolution 2.25 Å R-free 0.247 |
| 6PSJ Bazedoxifene in Complex with Y537S Estrogen Receptor Alpha Ligand Binding Domain Deposited 2019-07-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | 29S Bazedoxifene × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；PEG 8000, magnesium chloride
|
Resolution 1.80 Å R-free 0.215 |
| 6SBO Estrogen receptor mutant L536S Deposited 2019-07-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
124–381（258 aa）
Chain B
124–381（258 aa）
|
Mutation：L536S Mutation：L536S | L5B 6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；22% PEG4000, NaCacodylate 0.1M pH 6.5, MgCl2 200mM
|
Resolution 1.48 Å R-free 0.212 |
| 6SQ0 ERa_L536S (L536S/C381S/C471S,C530S) in complex with a bridged tetracyclic indole (compound 8) Deposited 2019-09-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Not recorded | LRQ Bridged tetracyclic indole × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, magnesium chloride
|
Resolution 1.77 Å R-free 0.198 |
| 6SUO ERa_L536S (L536S/C381S/C471S,C530S) in complex with a tricyclic indole (compound 6) Deposited 2019-09-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Not recorded | LVH (~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350, magnesium chloride
|
Resolution 1.74 Å R-free 0.244 |
| 6TL3 Crystal structure of an Estrogen Receptor alpha 8-mer phosphopeptide in complex with 14-3-3sigma stabilized by a Pyrrolidone1 derivative Deposited 2019-11-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NJW 5-[(2~{S},3~{R})-3-[(~{R})-azanyl(phenyl)methyl]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.2 M Magnesium chloride hexahydrate, 0.1 M Tris, pH 7.0, 10 % v/v PEG 8000
|
Resolution 2.46 Å R-free 0.259 |
| 6V87 Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-Hydroxytamoxifen Deposited 2019-12-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Mutation：Y537S Mutation：Y537S | OHT 4-HYDROXYTAMOXIFEN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；PEG 3,350, MgCl2, Tris
|
Resolution 2.40 Å R-free 0.271 |
| 6V8T Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with LSZ102 Deposited 2019-12-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Not recorded | C6V LSZ102 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 8000, TRIS pH 7.0, MgCl2
|
Resolution 2.10 Å R-free 0.256 |
| 6VGH Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant In Complex with Lasofoxifene Deposited 2020-01-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Not recorded | C3D (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；PEG 3,350, Tris pH 7.5, MgCl2
|
Resolution 2.10 Å R-free 0.274 |
| 6VJD Estrogen Receptor Alpha Ligand Binding Domain in Complex with Lasofoxifene Deposited 2020-01-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Not recorded | C3D (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3350, Tris pH 7.5, MgCl2
|
Resolution 1.80 Å R-free 0.226 |
| 6VJD Estrogen Receptor Alpha Ligand Binding Domain in Complex with Lasofoxifene Deposited 2020-01-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
307–554（248 aa）
Chain D
307–554（248 aa）
|
Not recorded | C3D (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3350, Tris pH 7.5, MgCl2
|
Resolution 1.80 Å R-free 0.226 |
| 6VPF Estrogen Receptor Alpha Ligand Binding Domain in Complex with the Selective Estrogen Receptor Modulator Clomiphene Deposited 2020-02-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
306–554（249 aa）
Chain D
306–554（249 aa）
|
Not recorded | 53Q Clomifene × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, Tris pH 7.5, MgCl2
|
Resolution 1.60 Å R-free 0.234 |
| 6VPF Estrogen Receptor Alpha Ligand Binding Domain in Complex with the Selective Estrogen Receptor Modulator Clomiphene Deposited 2020-02-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Chain C
306–554（249 aa）
|
Not recorded | 53Q Clomifene × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, Tris pH 7.5, MgCl2
|
Resolution 1.60 Å R-free 0.234 |
| 6WOK Crystal structure of estrogen receptor alpha in complex with receptor degrader 6 Deposited 2020-04-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–553（256 aa）
Chain D
298–553（256 aa）
|
Mutation：L372S,L536S Mutation：L372S,L536S | G9J (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol × 2 U6D (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；25-35% PEG 3,350
0.1 M Bis-Tris (pH 6.1-6.5)
150-300 mM MgCl2
|
Resolution 2.31 Å R-free 0.250 |
| 6WOK Crystal structure of estrogen receptor alpha in complex with receptor degrader 6 Deposited 2020-04-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
298–553（256 aa）
Chain C
298–553（256 aa）
|
Mutation：L372S,L536S Mutation：L372S,L536S | G9J (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol × 1 U6D (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；25-35% PEG 3,350
0.1 M Bis-Tris (pH 6.1-6.5)
150-300 mM MgCl2
|
Resolution 2.31 Å R-free 0.250 |
| 6ZOQ Oestrogen receptor ligand binding domain in complex with compound 16 Deposited 2020-07-07 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Not recorded | QNE ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350, magnesium chloride
|
Resolution 1.80 Å R-free 0.232 |
| 6ZOR Oestrogen receptor ligand binding domain in complex with compound 28 Deposited 2020-07-07 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Not recorded | QNH 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350, magnesium chloride
|
Resolution 1.97 Å R-free 0.229 |
| 6ZOS Oestrogen receptor ligand binding domain in complex with compound 18 Deposited 2020-07-07 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Not recorded | QNK 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350, magnesium chloride
|
Resolution 2.00 Å R-free 0.242 |
| 7B9M Cys-45-tethered stabilizer 3 of 14-3-3(sigma)/ERa PPI Deposited 2020-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 T4W 2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；277 K；0.095 M HEPES, 0.19 M CaCl2, 27% (v/v) PEG400, 5% (v/v) glycerol
|
Resolution 1.70 Å R-free 0.213 |
| 7B9R Cys-45-tethered stabilizer 4 of 14-3-3(sigma)/ERa PPI Deposited 2020-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 2 T4Q 2-(2-cyanophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；277 K；0.095 M HEPES, 0.19 M CaCl2, 27% (v/v) PEG400, 5% (v/v) glycerol
|
Resolution 1.15 Å R-free 0.196 |
| 7B9T Cys-45-tethered stabilizer 5 of 14-3-3(sigma)/ERa PPI Deposited 2020-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 T4Z 2-(4-chlorophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；277 K；0.095 M HEPES, 0.19 M CaCl2, 27% (v/v) PEG400, 5% (v/v) glycerol
|
Resolution 1.15 Å R-free 0.194 |
| 7BA3 Cys-42-tethered stabilizer 6 of 14-3-3(sigma)/ERa PPI Deposited 2020-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 T5N 2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；277 K；0.095 M HEPES, 0.19 M CaCl2, 27% (v/v) PEG400, 5% (v/v) glycerol
|
Resolution 1.40 Å R-free 0.204 |
| 7BA5 Cys-42-tethered stabilizer 7 of 14-3-3(sigma)/ERa PPI Deposited 2020-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 T5T 2-(4-fluoranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；277 K；0.095 M HEPES, 0.19 M CaCl2, 27% (v/v) PEG400, 5% (v/v) glycerol
|
Resolution 1.45 Å R-free 0.201 |
| 7BA6 Cys-42-tethered stabilizer 8 of 14-3-3(sigma)/ERa PPI Deposited 2020-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 T5Q 2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；277 K；0.095 M HEPES, 0.19 M CaCl2, 27% (v/v) PEG400, 5% (v/v) glycerol
|
Resolution 1.40 Å R-free 0.206 |
| 7BA7 Cys-42-tethered stabilizer 9 of 14-3-3(sigma)/ERa PPI Deposited 2020-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 T5W 2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；277 K；0.095 M HEPES, 0.19 M CaCl2, 27% (v/v) PEG400, 5% (v/v) glycerol
|
Resolution 1.45 Å R-free 0.208 |
| 7BA8 Cys-42-tethered stabilizer 10 of 14-3-3(sigma)/ERa PPI Deposited 2020-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 2 T6H 2-methyl-2-phenoxy-~{N}-(2-sulfanylethyl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；277 K；0.095 M HEPES, 0.19 M CaCl2, 27% (v/v) PEG400, 5% (v/v) glycerol
|
Resolution 1.20 Å R-free 0.207 |
| 7BA9 Cys-42-tethered stabilizer 11 of 14-3-3(sigma)/ERa PPI Deposited 2020-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 T6N 2-methyl-2-(4-methylphenoxy)-~{N}-(2-sulfanylethyl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；277 K；0.095 M HEPES, 0.19 M CaCl2, 27% (v/v) PEG400, 5% (v/v) glycerol
|
Resolution 1.48 Å R-free 0.212 |
| 7BAA Cys-42-tethered stabilizer 12 of 14-3-3(sigma)/ERa PPI Deposited 2020-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 T5Z 2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；277 K；0.095 M HEPES, 0.19 M CaCl2, 27% (v/v) PEG400, 5% (v/v) glycerol
|
Resolution 1.10 Å R-free 0.197 |
| 7BAB Cys-42-tethered stabilizer 13 of 14-3-3(sigma)/ERa PPI Deposited 2020-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 T6W 2-(2-chloro-4-nitrophenoxy)-2-methyl-N-(2-sulfanylethyl)propanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.1；277 K；0.095 M HEPES, 0.19 M CaCl2, 27% (v/v) PEG400, 5% (v/v) glycerol
|
Resolution 1.30 Å R-free 0.201 |
| 7JHD Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with TTC-352 and GRIP Peptide Deposited 2020-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
305–554（250 aa）
Chain B
305–554（250 aa）
|
Not recorded | V9J 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；PEG 3350, MgCl2, Tris HCl
|
Resolution 2.40 Å R-free 0.265 |
| 7KBS Estrogen Receptor Alpha Ligand Binding Domain in Complex with Raloxifene Deposited 2020-10-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Fragment：Alpha Ligand Binding Domain, residues 307-554
Chain B
307–554（248 aa）
Fragment：Alpha Ligand Binding Domain, residues 307-554
|
Mutation：L536S, C381S, C417S, C530S Mutation：L536S, C381S, C417S, C530S | RAL RALOXIFENE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, MgCl2
|
Resolution 1.83 Å R-free 0.210 |
| 7MSA GDC-9545 in complex with estrogen receptor alpha Deposited 2021-05-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–553（256 aa）
Chain D
298–553（256 aa）
|
Not recorded | G9J (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol × 1 ZNM 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6；291 K；35% PEG3350, 0.1M Bis-Tris, pH 6.0, 150 mM MgCl2, and 10 mM GDC-9545
|
Resolution 2.24 Å R-free 0.246 |
| 7MSA GDC-9545 in complex with estrogen receptor alpha Deposited 2021-05-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
298–553（256 aa）
Chain C
298–553（256 aa）
|
Not recorded | G9J (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol × 1 ZNM 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6；291 K；35% PEG3350, 0.1M Bis-Tris, pH 6.0, 150 mM MgCl2, and 10 mM GDC-9545
|
Resolution 2.24 Å R-free 0.246 |
| 7N9O Estrogen Receptor Alpha Ligand Binding Domain in Complex with Aliphatic SERD S-C10(15) Deposited 2021-06-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Chain B
306–554（249 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | 5YR 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8000, magnesium chloride
|
Resolution 2.00 Å R-free 0.225 |
| 7N9O Estrogen Receptor Alpha Ligand Binding Domain in Complex with Aliphatic SERD S-C10(15) Deposited 2021-06-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
306–554（249 aa）
Chain D
306–554（249 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | 5YR 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8000, magnesium chloride
|
Resolution 2.00 Å R-free 0.225 |
| 7NDO ER-PRS*(-) (L536S, L372R) in complex with raloxifene Deposited 2021-02-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
304–548（245 aa）
Chain B
304–548（245 aa）
|
Mutation：;M315I, V316I, D321E, T334S, S341Y, R363K, T371S, L372R, C381S, E397D, N407D, N413E, C417S, S433E, M437E, N439K, G442R, S450A, E471N, D473E, H474K, V478M, T485A, H488W, L489Y, A493S, T496S, C530S, L536S ; Mutation：;M315I, V316I, D321E, T334S, S341Y, R363K, T371S, L372R, C381S, E397D, N407D, N413E, C417S, S433E, M437E, N439K, G442R, S450A, E471N, D473E, H474K, V478M, T485A, H488W, L489Y, A493S, T496S, C530S, L536S ; | RAL RALOXIFENE × 2 EDO 1,2-ETHANEDIOL × 8 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；292 K；0.2 M sodium chloride, 0.1 M BIS-TRIS pH 5.5, 25% w/v polyethylene glycol 3,350
|
Resolution 1.60 Å R-free 0.195 |
| 7NEL ER-PRS*(+) (Y537S) in complex with estradiol and SRC-2 coactivator peptide Deposited 2021-02-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
304–548（245 aa）
Chain B
304–548（245 aa）
|
Mutation：;M315I, V316I, D321E, T334S, S341Y, R363K, T371S, C381S, E397D, N407D, N413E, C417S, S433E, M437E, N439K, G442R, S450A, E471N, D473E, H474K, V478M, T485A, H488W, L489Y, A493S, T496S, C530S, Y537S ; Mutation：;M315I, V316I, D321E, T334S, S341Y, R363K, T371S, C381S, E397D, N407D, N413E, C417S, S433E, M437E, N439K, G442R, S450A, E471N, D473E, H474K, V478M, T485A, H488W, L489Y, A493S, T496S, C530S, Y537S ; | EST ESTRADIOL × 2 EDO 1,2-ETHANEDIOL × 14 GOL GLYCEROL × 5 NA SODIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；292 K；200 mM NaCl, 100 mM Tris pH 8.5 and 25% polyethylene glycol 3,350
|
Resolution 1.45 Å R-free 0.186 |
| 7NFB ER-PRS*(+) (Y537S) in complex with genistein and SRC-2 coactivator peptide Deposited 2021-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
304–548（245 aa）
Chain B
304–548（245 aa）
|
Mutation：;M315I, V316I, D321E, T334S, S341Y, R363K, T371S, C381S, E397D, N407D, N413E, C417S, S433E, M437E, N439K, G442R, S450A, E471N, D473E, H474K, V478M, T485A, H488W, L489Y, A493S, T496S, C530S, Y537S ; Mutation：;M315I, V316I, D321E, T334S, S341Y, R363K, T371S, C381S, E397D, N407D, N413E, C417S, S433E, M437E, N439K, G442R, S450A, E471N, D473E, H474K, V478M, T485A, H488W, L489Y, A493S, T496S, C530S, Y537S ; | GEN GENISTEIN × 2 NA SODIUM ION × 3 EDO 1,2-ETHANEDIOL × 16 CL CHLORIDE ION × 3 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；292 K；200 mM NaCl, 100 mM Tris pH 8.5 and 25% polyethylene glycol 3,350
|
Resolution 1.33 Å R-free 0.178 |
| 7NFW Human 14-3-3 sigma in complex with human Estrogen Receptor alpha peptide Deposited 2021-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；5 % Glycerol, 27.4% PEG 400, 0.19 M Calciumchloridedihydrate, 0.0678 M HEPES, 0.0272 M HEPES
|
Resolution 1.19 Å R-free 0.226 |
| 7NIZ Human 14-3-3 sigma in complex with human Estrogen Receptor alpha peptide and ligands Fusicoccin-A and WR-1065 Deposited 2021-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | FSC FUSICOCCIN × 2 UGH WR-1065 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；5 %Glycerol, 0.19 M Calciumchloridedihydrate, 29% PEG 400, 0.0406 M HEPES pH 7.0, 0.0544 M HEPES pH 7.6
|
Resolution 1.48 Å R-free 0.239 |
| 7OPW Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ136 Deposited 2021-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
581–595（15 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0AW ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide × 6 MG MAGNESIUM ION × 4 CL CHLORIDE ION × 2 BME BETA-MERCAPTOETHANOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.095 M HEPES pH7.5, 0.19 M CaCl2, 5% glycerol, 26% PEG 400.
|
Resolution 1.81 Å R-free 0.229 |
| 7OQ7 Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ162 Deposited 2021-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
581–595（15 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 09W ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide × 4 BME BETA-MERCAPTOETHANOL × 2 CL CHLORIDE ION × 2 MG MAGNESIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.095 M Hepes pH 7.5, 26%PEG 400, 0.19 M CaCl2, and 5 % Glycerol
|
Resolution 1.60 Å R-free 0.198 |
| 7OQ8 Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ178 Deposited 2021-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
581–595（15 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 CL CHLORIDE ION × 2 0B7 ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-1~{H}-indole-6-carboxamide × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.095 M Hepes pH7.5, 26%PEG 400, 0.19 M CaCl2, and 5 % Glycerol
|
Resolution 1.43 Å R-free 0.206 |
| 7QVJ ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29 Deposited 2022-01-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
307–554（248 aa）
|
Not recorded | H09 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, magnesium chloride
|
Resolution 1.68 Å R-free 0.216 |
| 7QVJ ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29 Deposited 2022-01-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
307–554（248 aa）
|
Not recorded | H09 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, magnesium chloride
|
Resolution 1.68 Å R-free 0.216 |
| 7QVL OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38 Deposited 2022-01-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
307–554（248 aa）
|
Not recorded | GZI (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, magnesium chloride
|
Resolution 1.90 Å R-free 0.245 |
| 7QVL OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38 Deposited 2022-01-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
307–554（248 aa）
|
Not recorded | GZI (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, magnesium chloride
|
Resolution 1.90 Å R-free 0.245 |
| 7R62 Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Desmethyl ICI164,384 Derivative Deposited 2021-06-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
|
Not recorded | 3YJ 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8000, Magnesium Chloride
|
Resolution 1.50 Å R-free 0.230 |
| 7RKE Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide Deposited 2021-07-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
305–554（250 aa）
|
Not recorded | 5VP 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, pH 8
|
Resolution 1.55 Å R-free 0.273 |
| 7RKE Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide Deposited 2021-07-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
305–554（250 aa）
|
Not recorded | 5VP 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, pH 8
|
Resolution 1.55 Å R-free 0.273 |
| 7RNM Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with 2-(2-Chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)isoindolin-5-ol and GRIP Peptide Deposited 2021-07-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
305–554（250 aa）
Chain B
305–554（250 aa）
|
Not recorded | 61Z 2-(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-isoindol-5-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3350, MgCl2
|
Resolution 1.90 Å R-free 0.221 |
| 7RRX Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-19 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand binding domain
Chain B
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7AI (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.78 Å R-free 0.265 |
| 7RRX Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-19 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：Ligand binding domain
Chain D
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7AI (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.78 Å R-free 0.265 |
| 7RRY Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-20 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand binding domain
Chain B
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | L84 (1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.87 Å R-free 0.236 |
| 7RRY Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-20 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：Ligand binding domain
Chain D
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | L84 (1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.87 Å R-free 0.236 |
| 7RRZ Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand binding domain
Chain B
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 77I (1S,2R,4S,5R,6S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.83 Å R-free 0.258 |
| 7RRZ Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：Ligand binding domain
Chain D
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 77I (1S,2R,4S,5R,6S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.83 Å R-free 0.258 |
| 7RS0 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-18 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand binding domain
Chain B
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7I9 (1R,2S,4R,5R,6R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-(4-propoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.67 Å R-free 0.227 |
| 7RS0 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-18 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：Ligand binding domain
Chain D
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7I9 (1R,2S,4R,5R,6R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-(4-propoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.67 Å R-free 0.227 |
| 7RS1 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-21 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand binding domain
Chain B
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7Q5 methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.59 Å R-free 0.219 |
| 7RS1 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-21 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：Ligand binding domain
Chain D
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7Q5 methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.59 Å R-free 0.219 |
| 7RS2 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-23 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand binding domain
Chain B
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7I5 (2E)-3-(4-{[(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.72 Å R-free 0.221 |
| 7RS2 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-23 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：Ligand binding domain
Chain D
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7I5 (2E)-3-(4-{[(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.72 Å R-free 0.221 |
| 7RS3 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-29 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand binding domain
Chain B
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7OR (1S,2R,4S)-6-[4-(benzyloxy)phenyl]-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 TYR TYROSINE × 1 SER SERINE × 1 CYS CYSTEINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.84 Å R-free 0.283 |
| 7RS3 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-29 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：Ligand binding domain
Chain D
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7OR (1S,2R,4S)-6-[4-(benzyloxy)phenyl]-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 TYR TYROSINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.84 Å R-free 0.283 |
| 7RS4 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-8 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand binding domain
Chain B
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7I0 (2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.78 Å R-free 0.251 |
| 7RS4 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-8 Deposited 2021-08-10 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：Ligand binding domain
Chain D
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7I0 (2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.78 Å R-free 0.251 |
| 7RS7 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 Deposited 2021-08-11 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand binding domain
Chain B
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 73I (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.58 Å R-free 0.251 |
| 7RS7 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 Deposited 2021-08-11 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：Ligand binding domain
Chain D
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 73I (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.58 Å R-free 0.251 |
| 7RS8 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-16 Deposited 2021-08-11 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand binding domain
Chain B
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7EI (1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.64 Å R-free 0.250 |
| 7RS8 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-16 Deposited 2021-08-11 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：Ligand binding domain
Chain D
298–554（257 aa）
Fragment：ligand-binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S | 7EI (1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.64 Å R-free 0.250 |
| 7RS9 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-25 Deposited 2021-08-11 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand binding domain
Chain B
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7OI (1S,2R,4S)-N-[4-(benzyloxy)phenyl]-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.70 Å R-free 0.252 |
| 7RS9 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-25 Deposited 2021-08-11 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–554（257 aa）
Fragment：Ligand binding domain
Chain D
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | 7OI (1S,2R,4S)-N-[4-(benzyloxy)phenyl]-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.70 Å R-free 0.252 |
| 7SFO Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 3-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide Deposited 2021-10-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
305–554（250 aa）
Chain B
305–554（250 aa）
|
Mutation：Y537S Mutation：Y537S | 98L 3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, HEPES pH 8.0, MgCl2
|
Resolution 1.90 Å R-free 0.226 |
| 7T2X Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2-chloro-4-((4-hydroxybenzyl)amino)-5-phenylthieno[2,3-d]pyrimidin-6-ol and GRIP Peptide Deposited 2021-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
124–381（258 aa）
|
Mutation：Y537S | EMY S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 8
|
Resolution 2.60 Å R-free 0.277 |
| 7T2X Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2-chloro-4-((4-hydroxybenzyl)amino)-5-phenylthieno[2,3-d]pyrimidin-6-ol and GRIP Peptide Deposited 2021-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
124–381（258 aa）
|
Mutation：Y537S | EMY S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 8
|
Resolution 2.60 Å R-free 0.277 |
| 7TE7 Estrogen Receptor Alpha Ligand Binding Domain in Complex with RAD1901 Deposited 2022-01-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
|
Not recorded | I0V (6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, HEPES pH 8, MgCl2
|
Resolution 1.85 Å R-free 0.246 |
| 7UJ7 Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with RU39411 Deposited 2022-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
306–554（249 aa）
Chain D
306–554（249 aa）
|
Not recorded | NYU 11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；PEG 3350, Tris pH 7.5, MgCl2
|
Resolution 1.68 Å R-free 0.240 |
| 7UJ7 Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with RU39411 Deposited 2022-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Chain C
306–554（249 aa）
|
Not recorded | NYU 11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；PEG 3350, Tris pH 7.5, MgCl2
|
Resolution 1.68 Å R-free 0.240 |
| 7UJ8 Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-Hydroxytamoxifen Deposited 2022-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Not recorded | OHT 4-HYDROXYTAMOXIFEN × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；PEG 3,350, MgCl2, Tris
|
Resolution 2.38 Å R-free 0.271 |
| 7UJC Raloxifene in Complex with Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutation Deposited 2022-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Chain B
306–554（249 aa）
|
Mutation：Y537S Mutation：Y537S | RAL RALOXIFENE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, MgCl2
|
Resolution 1.78 Å R-free 0.230 |
| 7UJF Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Methylated Lasofoxifene Derivative with Selective Estrogen Receptor Degrader Properties Deposited 2022-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Not recorded | R3V (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, Tris pH 7.7, MgCl2
|
Resolution 1.70 Å R-free 0.239 |
| 7UJF Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Methylated Lasofoxifene Derivative with Selective Estrogen Receptor Degrader Properties Deposited 2022-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
307–554（248 aa）
Chain D
307–554（248 aa）
|
Not recorded | R3V (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, Tris pH 7.7, MgCl2
|
Resolution 1.70 Å R-free 0.239 |
| 7UJM Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Methylated Lasofoxifene Derivative That Increases Receptor Resonance Time in the Nucleus of Breast Cancer Cells Deposited 2022-03-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
307–554（248 aa）
Chain B
307–554（248 aa）
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | RL4 (5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, MgCl2, Tris pH 7.5
|
Resolution 1.80 Å R-free 0.233 |
| 7UJM Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Methylated Lasofoxifene Derivative That Increases Receptor Resonance Time in the Nucleus of Breast Cancer Cells Deposited 2022-03-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
307–554（248 aa）
Chain D
307–554（248 aa）
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | RL4 (5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, MgCl2, Tris pH 7.5
|
Resolution 1.80 Å R-free 0.233 |
| 7UJO Estrogen Receptor Alpha Ligand Binding Domain in Complex with RU39411 Deposited 2022-03-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Chain B
306–554（249 aa）
|
Not recorded | QYM (9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；PEG 8,000, Tris pH 6.5, MgCl2
|
Resolution 1.45 Å R-free 0.228 |
| 7UJO Estrogen Receptor Alpha Ligand Binding Domain in Complex with RU39411 Deposited 2022-03-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
306–554（249 aa）
Chain D
306–554（249 aa）
|
Not recorded | QYM (9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；PEG 8,000, Tris pH 6.5, MgCl2
|
Resolution 1.45 Å R-free 0.228 |
| 7UJW Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with a Methylated Lasofoxifene Derivative that Possesses Selective Estrogen Receptor Degrader Activities Deposited 2022-03-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
306–554（249 aa）
Chain C
306–554（249 aa）
|
Mutation：Y537S Mutation：Y537S | R3V (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, Tris pH 8.0, MgCl2
|
Resolution 2.60 Å R-free 0.263 |
| 7UJW Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with a Methylated Lasofoxifene Derivative that Possesses Selective Estrogen Receptor Degrader Activities Deposited 2022-03-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Chain D
306–554（249 aa）
|
Mutation：Y537S Mutation：Y537S | R3V (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, Tris pH 8.0, MgCl2
|
Resolution 2.60 Å R-free 0.263 |
| 7UJY Estrogen receptor alpha ligand binding domain Y537S mutant in complex with a methylated lasofoxifene derivative that enhances estrogen receptor alpha nuclear resonance time Deposited 2022-03-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Chain B
306–554（249 aa）
|
Mutation：Y537S Mutation：Y537S | RL4 (5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；PEG 3,350, Tris pH 7.5, MgCl2
|
Resolution 1.70 Å R-free 0.224 |
| 7UJY Estrogen receptor alpha ligand binding domain Y537S mutant in complex with a methylated lasofoxifene derivative that enhances estrogen receptor alpha nuclear resonance time Deposited 2022-03-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
306–554（249 aa）
Chain D
306–554（249 aa）
|
Mutation：Y537S Mutation：Y537S | RL4 (5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；PEG 3,350, Tris pH 7.5, MgCl2
|
Resolution 1.70 Å R-free 0.224 |
| 7WNV Crystal structure of mutant estrogen receptor alpha Y537S in complex with CO9 Deposited 2022-01-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
297–554（258 aa）
Chain B
297–554（258 aa）
|
Mutation：C417S Y537S Mutation：C417S Y537S | 2I9 (~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；PEG 3350, sodium citrate tribasic dihydrate, magnesium chloride
|
Resolution 2.30 Å R-free 0.235 |
| 7WNV Crystal structure of mutant estrogen receptor alpha Y537S in complex with CO9 Deposited 2022-01-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
297–554（258 aa）
Chain D
297–554（258 aa）
|
Mutation：C417S Y537S Mutation：C417S Y537S | 2I9 (~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；PEG 3350, sodium citrate tribasic dihydrate, magnesium chloride
|
Resolution 2.30 Å R-free 0.235 |
| 7Y8F Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with an Inhibitor 30o and GRIP Peptide Deposited 2022-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
305–554（250 aa）
Fragment：Ligand Binding Domain
|
Mutation：Y537S | PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；295.15 K；18% (w/v) PEG 3350, 0.25 M Ammonium sulfate, and 0.1 M HEPES pH 7.5
|
Resolution 2.22 Å R-free 0.251 |
| 7Y8F Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with an Inhibitor 30o and GRIP Peptide Deposited 2022-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
305–554（250 aa）
Fragment：Ligand Binding Domain
|
Mutation：Y537S | IC7 [4-(trifluoromethyl)phenyl] (1~{S},2~{R},4~{S})-5-(4-hydroxyphenyl)-6-[4-(1,2,4-triazol-1-yl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-sulfonate × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；295.15 K；18% (w/v) PEG 3350, 0.25 M Ammonium sulfate, and 0.1 M HEPES pH 7.5
|
Resolution 2.22 Å R-free 0.251 |
| 7Y8G Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with an Inhibitor 30a and GRIP Peptide Deposited 2022-06-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–554（250 aa）
Fragment：Ligand Binding Domain
Chain B
305–554（250 aa）
Fragment：Ligand Binding Domain
|
Mutation：Y537S Mutation：Y537S | IAT [4-(1,2,4-triazol-1-yl)phenyl] (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate × 2 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；295.15 K；18% (w/v) PEG 3350, 0.25 M Ammonium sulfate, and 0.1 M HEPES pH 7.5
|
Resolution 2.14 Å R-free 0.248 |
| 7YMK Estrogen Receptor Alpha Ligand Binding Domain C381S C417S Y537S Mutant in Complex with an Covalent Selective Estrogen Receptor Degrader 29c and GRIP Peptide Deposited 2022-07-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
305–554（250 aa）
|
Mutation：C381S,C417S,Y531S | PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；295.15 K；18% (w/v) PEG 3350, 0.25 M Ammonium sulfate, and 0.1 M HEPES pH 7.5
|
Resolution 2.25 Å R-free 0.253 |
| 7YMK Estrogen Receptor Alpha Ligand Binding Domain C381S C417S Y537S Mutant in Complex with an Covalent Selective Estrogen Receptor Degrader 29c and GRIP Peptide Deposited 2022-07-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
305–554（250 aa）
|
Mutation：C381S,C417S,Y531S | IX0 N-(4-((1S,4S,6R)-3-(4-hydroxyphenyl)-6-(N-(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)sulfamoyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)-3-methylbut-2-enamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；295.15 K；18% (w/v) PEG 3350, 0.25 M Ammonium sulfate, and 0.1 M HEPES pH 7.5
|
Resolution 2.25 Å R-free 0.253 |
| 8AFN Small molecule stabilizer (compound 1) for ERalpha and 14-3-3 Deposited 2022-07-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 O6C 1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH 7.1,
0.19 M CaCl2, 5% glycerol, 24% PEG 400
|
Resolution 1.36 Å R-free 0.185 |
| 8AI0 Small molecular stabilizer for ERalpha and 14-3-3sigma (1080268) Deposited 2022-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 M79 2-chloranyl-N-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (28% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.60 Å R-free 0.177 |
| 8ALR Small molecular stabilizer for ERalpha and 14-3-3 (1080272) Deposited 2022-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 MVU 2-chloranyl-N-[[1-(1-phenylazanylcyclohexyl)carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.5), PEG400 (25% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.171 |
| 8ALT Small molecular stabilizer for ERalpha and 14-3-3 (1075311) Deposited 2022-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 MU9 2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (27% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.158 |
| 8ALV Small molecular stabilizer for ERalpha and 14-3-3 (1076403) Deposited 2022-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 MV3 2-chloranyl-N-[[1-[1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.5), PEG400 (25% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.60 Å R-free 0.185 |
| 8ALW Small molecular stabilizer for ERalpha and 14-3-3 (1075310) Deposited 2022-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 MVO 2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (27% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.50 Å R-free 0.168 |
| 8AM7 Small molecular stabilizer for ERalpha and 14-3-3 (1076397) Deposited 2022-08-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 MRF 2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)piperidin-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.3), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.50 Å R-free 0.163 |
| 8ANF Small molecule stabilizer for ERalpha and 14-3-3 (1074359) Deposited 2022-08-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 N1R 2-chloranyl-N-[3-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]propyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.3, PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.162 |
| 8AOY Small molecule stabilizer for ERalpha and 14-3-3 (1075478) Deposited 2022-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 N0L 2-chloranyl-N-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]propyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.7), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.153 |
| 8APS Small molecular stabilizer for ERalpha and 14-3-3 (1083744) Deposited 2022-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 NJ3 2-chloranyl-1-[3-[(2R,6S)-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonyl-3,9-diazaspiro[5.5]undecan-9-yl]ethanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.3), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.20 Å R-free 0.151 |
| 8AQ1 small molecule stabilizer for ERalpha and 14-3-3 (1083743) Deposited 2022-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 NJC (2S,6R)-N-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxane-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (26% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.181 |
| 8AQC Small molecular stabilizer for ERalpha and 14-3-3 (1080294) Deposited 2022-08-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 2 NIB N-[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (26% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.50 Å R-free 0.172 |
| 8AQE Small molecular stabilizer for ERalpha and 14-3-3 (1080295) Deposited 2022-08-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 NE9 2-chloranyl-N-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.3), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.60 Å R-free 0.240 |
| 8AQZ Small molecular stabilizer for ERalpha and 14-3-3 (1080267) Deposited 2022-08-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 NF9 2-chloranyl-N-[2-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (26% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.160 |
| 8AR4 Small molecular stabilizer for ERalpha and 14-3-3 (1080300) Deposited 2022-08-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 NG9 2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]-2,2,6,6-tetramethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.7), PEG400 (27% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.50 Å R-free 0.219 |
| 8AR5 Small molecular stabilizer for ERalpha and 14-3-3 (1080265) Deposited 2022-08-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 NJI 2-chloranyl-1-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-2-yl]ethanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.162 |
| 8ARG Small molecular stabilizer for ERalpha and 14-3-3 (1076405) Deposited 2022-08-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 ND9 N-[[1-(4-azanyl-1-phenoxy-cyclohexyl)carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.3), PEG400 (25% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.50 Å R-free 0.163 |
| 8ARO Small molecular stabilizer for ERalpha and 14-3-3 (1080291) Deposited 2022-08-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 NJR 2-chloranyl-N-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.3), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.60 Å R-free 0.200 |
| 8ARQ Small molecular stabilizer for ERalpha and 14-3-3 (1080266) Deposited 2022-08-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 NKL 2-chloranyl-1-[2-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-7-yl]ethanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (26% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.175 |
| 8ARR Small molecular stabilizer for ERalpha and 14-3-3 (1076394) Deposited 2022-08-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 NK6 N-[[1-[4-azanyl-1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.4), PEG400 (26% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.35 Å R-free 0.199 |
| 8ARW Small molecular stabilizer for ERalpha and 14-3-3 (1076402) Deposited 2022-08-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 NQ9 N-[[1-[4-azanyl-1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1 ), PEG400 (28% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.50 Å R-free 0.179 |
| 8ARX Small molecular stabilizer for ERalpha and 14-3-3sigma (1074378) Deposited 2022-08-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 NR6 2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.165 |
| 8ARY Small molecular stabilizer for ERalpha and 14-3-3 (1080273) Deposited 2022-08-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 NQU 2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.45 Å R-free 0.165 |
| 8ARZ Small molecule stabilizer for ERalpha and 14-3-3 (1076406) Deposited 2022-08-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 NQ0 2-chloranyl-N-[[1-[1-[(4-chlorophenyl)amino]cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.3), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.50 Å R-free 0.170 |
| 8AS1 Small molecular stabilizer for ERalpha and 14-3-3 (1076398) Deposited 2022-08-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 NQL 2-chloranyl-N-[[1-(4-phenylazanylpiperidin-4-yl)carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.3), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.50 Å R-free 0.192 |
| 8AT9 Small molecule stabilizer for ERalpha and 14-3-3 (1080269) Deposited 2022-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 2 NUO 2-chloranyl-~{N}-[[1-(1-phenylazanylcyclobutyl)carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (26% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.178 |
| 8ATP Small molecule stabilizer (1075481) for ERalpha and 14-3-3 Deposited 2022-08-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 O0O 2-chloranyl-~{N}-[[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1), 26% (v/v) PEG400, 0.19 CaCl2, 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.155 |
| 8AU2 Small molecular stabilizer for ERalpha and 14-3-3 (1080293) Deposited 2022-08-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 O3O 2-chloranyl-~{N}-[2-[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.3), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.60 Å R-free 0.202 |
| 8AUS Small molecular stabilizer for ERalpha and 14-3-3 (1080297) Deposited 2022-08-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 O3F 2-chloranyl-~{N}-[[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.216 |
| 8AUY Small molecule stabilizer for ERalpha and 14-3-3 (1080298) Deposited 2022-08-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 O2X ~{N}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (24 (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.50 Å R-free 0.227 |
| 8AV3 Small molecular stabilizer for ERalpha and 14-3-3 (1075299) Deposited 2022-08-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 O3T 2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.3), PEG400 (27% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.80 Å R-free 0.195 |
| 8AV4 Small molecular stabilizer for ERalpha and 14-3-3 (1075305) Deposited 2022-08-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 O49 2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.5), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.60 Å R-free 0.199 |
| 8AV7 Small molecular stabilizer for ERalpha and 14-3-3 (1074202 - non covalent) Deposited 2022-08-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 O4I 2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.171 |
| 8AV8 Small molecular stabilizer for ERalpha and 14-3-3 (1075300) Deposited 2022-08-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 O4R 2-chloranyl-~{N}-[[1-(1-phenoxycyclopentyl)carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.7), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.80 Å R-free 0.248 |
| 8AWG small molecule stabilizer for ERalpha and 14-3-3 (1074202) Deposited 2022-08-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 O4I 2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (26% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.80 Å R-free 0.185 |
| 8AXE Small molecule stabilizer for ERalpha and 14-3-3 (1074210) Deposited 2022-08-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 ODC 2-chloranyl-~{N}-[2-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]ethyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.3), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.80 Å R-free 0.217 |
| 8AXU Small molecule stabilizer for ERalpha and 14-3-3 (1075297) Deposited 2022-09-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 O6L 2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.7), PEG400 (28% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.60 Å R-free 0.170 |
| 8B39 Small molecular stabilizer for ERalpha and 14-3-3 (1080299) Deposited 2022-09-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 OT0 2-chloranyl-~{N}-[[1-[(2~{S},6~{R})-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.3), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.40 Å R-free 0.160 |
| 8BZB co-soak stabilizers for ERa - 14-3-3 interaction (884_AZ275) Deposited 2022-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 GEH 2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide × 2 SDM 4-ethoxy-1-benzothiophene-2-carboximidamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES (pH 7.1), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol
|
Resolution 1.70 Å R-free 0.193 |
| 8C42 Ternary structure of 14-3-3sigma, PKA-responsive ERa phosphopeptide and Fusicoccin-A Deposited 2022-12-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
588–595（8 aa）
|
Mutation：F591R; P592R Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 6 SIT De-acetylated Fusicoccin × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M Hepes pH 7.1, 0.19 M CaCl2, 25% PEG400, 5% glycerol
|
Resolution 1.40 Å R-free 0.196 |
| 8DU6 Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-((1-ethylazetidin-3-yl)oxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TQF [(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 7.5
|
Resolution 2.10 Å R-free 0.239 |
| 8DU8 Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6-hydroxy-1-(4-((1-propylazetidin-3-yl)oxy)phenyl)-3,4-dihydroisoquinolin-2(1H)-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Not recorded | TS7 [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 7.5
|
Resolution 1.47 Å R-free 0.194 |
| 8DU9 Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3,4-dihydroisoquinolin-2(1H)-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TT5 [(1'R)-6'-hydroxy-1'-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, pH 7.5
|
Resolution 2.50 Å R-free 0.258 |
| 8DUB Estrogen Receptor Alpha Ligand Binding Domain in Complex with ((1'-(4-((1-ethylpyrrolidin-3-yl)methyl)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TTU [(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, MgCl2, HEPES pH 8
|
Resolution 1.84 Å R-free 0.221 |
| 8DUC Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(1-ethylpyrrolidin-3-yl)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
|
Not recorded | TU9 [(1'R)-1'-(4-{[(3R)-1-ethylpyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, MgCl2, HEPES pH 7.5
|
Resolution 1.70 Å R-free 0.262 |
| 8DUD Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-(1-propylpyrrolidin-3-yl)ethoxy)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
|
Not recorded | TV3 [(1'R)-6'-hydroxy-1'-(4-{[(3R)-1-propylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 7.5
|
Resolution 1.81 Å R-free 0.255 |
| 8DUG Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-((<i>S</i>)-3-methylpyrrolidin-1-yl)ethoxy)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TVF [(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 6.0
|
Resolution 2.20 Å R-free 0.250 |
| 8DUH Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-((<i>R</i>)-2-methylpyrrolidin-1-yl)ethoxy)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TVL [(1'R)-6'-hydroxy-1'-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 7.5
|
Resolution 1.90 Å R-free 0.235 |
| 8DUI Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(dimethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Not recorded | TVX [(1'R)-1'-{4-[2-(dimethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, MgCl2, HEPES pH 8.0
|
Resolution 2.04 Å R-free 0.226 |
| 8DUK Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-(methylamino)ethoxy)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TW6 [(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, MgCl2, HEPES pH 8.0
|
Resolution 1.70 Å R-free 0.268 |
| 8DUK Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-(methylamino)ethoxy)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
301–554（254 aa）
Chain D
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TW6 [(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, MgCl2, HEPES pH 8.0
|
Resolution 1.70 Å R-free 0.268 |
| 8DUS Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(ethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TWF [(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 8.0
|
Resolution 1.90 Å R-free 0.327 |
| 8DUS Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(ethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
301–554（254 aa）
Chain F
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TWF [(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 8.0
|
Resolution 1.90 Å R-free 0.327 |
| 8DUS Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(ethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain G
301–554（254 aa）
Chain H
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TWF [(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 8.0
|
Resolution 1.90 Å R-free 0.327 |
| 8DV5 Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-((1-pentylpyrrolidin-3-yl)methoxy)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TX9 [(1'R)-6'-hydroxy-1'-(4-{[(3S)-1-pentylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 6.5
|
Resolution 1.85 Å R-free 0.213 |
| 8DV7 Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-(1-propylpyrrolidin-3-yl)ethyl)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TXK [(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-1-propylpyrrolidin-3-yl]ethyl}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 8.0
|
Resolution 1.59 Å R-free 0.208 |
| 8DV8 Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-((2-(1-propylpyrrolidin-3-yl)ethyl)thio)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TZ3 {(1'R)-6'-hydroxy-1'-[4-({[(3S)-1-propylpyrrolidin-3-yl]methyl}sulfanyl)phenyl]-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl}(phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3350, MgCl2, pH 8.0
|
Resolution 1.70 Å R-free 0.211 |
| 8DVB Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-((1-butylpyrrolidin-3-yl)methoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2022-07-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain B
301–554（254 aa）
|
Mutation：C381S, C417S, C530S, L536S Mutation：C381S, C417S, C530S, L536S | TZI [(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2, HEPES pH 7.5
|
Resolution 2.19 Å R-free 0.242 |
| 8EV1 Dual Modulators Deposited 2022-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | WVW (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide × 1 WVR (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 200 mM NaCl, 0.1 M Hepes pH 7
|
Resolution 1.83 Å R-free 0.224 |
| 8EV1 Dual Modulators Deposited 2022-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
298–554（257 aa）
Fragment：Ligand binding domain
|
Mutation：Y537S Non-standard monomer：Yes (specific site not provided by mmCIF) | WVW (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 200 mM NaCl, 0.1 M Hepes pH 7
|
Resolution 1.83 Å R-free 0.224 |
| 8EV2 Dual Modulators Deposited 2022-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
125–381（257 aa）
Fragment：Ligand binding domain
|
Mutation：Y537S | LYQ (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide × 2 WVE (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 200 mM NaCl, 0.1 M Hepes pH 7
|
Resolution 2.01 Å R-free 0.248 |
| 8EV2 Dual Modulators Deposited 2022-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
125–381（257 aa）
Fragment：Ligand binding domain
|
Mutation：Y537S | LYQ (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide × 2 WVE (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 200 mM NaCl, 0.1 M Hepes pH 7
|
Resolution 2.01 Å R-free 0.248 |
| 8VV1 Estrogen receptor alpha ligand binding domain in complex with palazestrant Deposited 2024-01-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Fragment：Ligand Binding Domain
Chain B
306–554（249 aa）
Fragment：Ligand Binding Domain
|
Mutation：C381S, C417S, C530S Mutation：C381S, C417S, C530S | A1AEA palazestrant × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 8,000, MgCl2, pH 7.0
|
Resolution 2.20 Å R-free 0.231 |
| 8VYT Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-411 Deposited 2024-02-09 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–547（243 aa）
Chain B
305–547（243 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | A1AHV 4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.61 Å R-free 0.212 |
| 8VYT Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-411 Deposited 2024-02-09 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
305–547（243 aa）
Chain D
305–547（243 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | A1AHV 4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.61 Å R-free 0.212 |
| 8VZ0 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-400 Deposited 2024-02-09 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–546（242 aa）
Chain B
305–546（242 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | A1AHO (1S,2R,4S)-N-(cyclopropylmethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.86 Å R-free 0.249 |
| 8VZ0 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-400 Deposited 2024-02-09 | Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
305–546（242 aa）
Chain D
305–546（242 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | A1AHO (1S,2R,4S)-N-(cyclopropylmethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.86 Å R-free 0.249 |
| 8VZ1 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-409 Deposited 2024-02-09 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–547（243 aa）
Chain B
305–547（243 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | A1AHS 4,4'-[(1S,4S,5R)-5-(6-methoxy-3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.82 Å R-free 0.275 |
| 8VZ1 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-409 Deposited 2024-02-09 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
305–547（243 aa）
Chain D
305–547（243 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | A1AHS 4,4'-[(1S,4S,5R)-5-(6-methoxy-3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.82 Å R-free 0.275 |
| 8VZP Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-403 Deposited 2024-02-12 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–546（242 aa）
Chain B
305–546（242 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | A1AHW (1S,2R,4S)-N-(2-hydroxyethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.72 Å R-free 0.222 |
| 8VZP Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-403 Deposited 2024-02-12 | Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
305–546（242 aa）
Chain D
305–546（242 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | A1AHW (1S,2R,4S)-N-(2-hydroxyethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.72 Å R-free 0.222 |
| 8VZQ Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-406 Deposited 2024-02-12 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–546（242 aa）
Chain B
305–546（242 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | A1AHX (1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 NI NICKEL (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.75 Å R-free 0.220 |
| 8VZQ Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-406 Deposited 2024-02-12 | Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
305–546（242 aa）
Chain D
305–546（242 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | A1AHX (1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 NI NICKEL (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.75 Å R-free 0.220 |
| 8W03 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-1154 Deposited 2024-02-13 | Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–546（242 aa）
Chain B
305–546（242 aa）
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | OBT (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.68 Å R-free 0.245 |
| 8W03 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-1154 Deposited 2024-02-13 | Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
305–546（242 aa）
Chain D
305–546（242 aa）
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | OBT (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.68 Å R-free 0.245 |
| 8W07 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-402 Deposited 2024-02-13 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–546（242 aa）
Chain B
305–546（242 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | A1AHY (1R,2S,4R)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 1 A1AHZ (1S,2R,4S)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.83 Å R-free 0.218 |
| 8W07 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-402 Deposited 2024-02-13 | Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
305–546（242 aa）
Chain D
305–546（242 aa）
|
Mutation：L372S, L536S Mutation：L372S, L536S | A1AHZ (1S,2R,4S)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.83 Å R-free 0.218 |
| 9B25 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with NA98 Deposited 2024-03-14 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
298–547（250 aa）
Fragment：Ligand-binding domain
Chain B
298–547（250 aa）
Fragment：Ligand-binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | A1AIZ (1r,4r)-N-[4-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy}phenoxy)butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.45 Å R-free 0.223 |
| 9B25 Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with NA98 Deposited 2024-03-14 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
298–547（250 aa）
Fragment：Ligand-binding domain
Chain D
298–547（250 aa）
Fragment：Ligand-binding domain
|
Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L372S, L536S Non-standard monomer：Yes (specific site not provided by mmCIF) | A1AIZ (1r,4r)-N-[4-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy}phenoxy)butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；298 K；20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
|
Resolution 1.45 Å R-free 0.223 |
| 9B2B Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Complete Estrogen Receptor Antagonists that Favors Tetramer Formation Deposited 2024-03-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
301–554（254 aa）
Chain C
301–554（254 aa）
|
Not recorded | A1AI0 2-chloro-3-{[{[1-(2-fluorophenyl)cyclopentyl]methyl}(4-{[1-(3-fluoropropyl)azetidin-3-yl]oxy}phenyl)amino]methyl}phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；Ammonium acetate
|
Resolution 2.08 Å R-free 0.318 |
| 9B2B Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Complete Estrogen Receptor Antagonists that Favors Tetramer Formation Deposited 2024-03-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
301–554（254 aa）
Chain D
301–554（254 aa）
|
Not recorded | A1AI0 2-chloro-3-{[{[1-(2-fluorophenyl)cyclopentyl]methyl}(4-{[1-(3-fluoropropyl)azetidin-3-yl]oxy}phenyl)amino]methyl}phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；Ammonium acetate
|
Resolution 2.08 Å R-free 0.318 |
| 9BPX Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with (1'-(4-((1-butylpyrrolidin-3-yl)methoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2024-05-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–554（250 aa）
Chain B
305–554（250 aa）
|
Not recorded | HIS HISTIDINE × 1 TZI [(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 1 A1BV9 [(1'R)-1'-(4-{[(3S)-1-(3-fluoropropyl)-2,3-dihydro-1H-pyrrol-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2
|
Resolution 2.20 Å R-free 0.221 |
| 9BQE Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with (6'-hydroxy-1'-(4-(2-(1-propylpyrrolidin-3-yl)ethoxy)phenyl)-1',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2024-05-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–554（250 aa）
Chain B
305–554（250 aa）
|
Mutation：C381S, C417S, C530S, Y537S Mutation：C381S, C417S, C530S, Y537S | TV3 [(1'R)-6'-hydroxy-1'-(4-{[(3R)-1-propylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3,350, MgCl2
|
Resolution 1.98 Å R-free 0.267 |
| 9BU1 Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with (6'-hydroxy-1'-(4-((1-propylazetidin-3-yl)methoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone Deposited 2024-05-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
306–554（249 aa）
Chain B
306–554（249 aa）
|
Mutation：C381S,C417S,C530S,Y537S Mutation：C381S,C417S,C530S,Y537S | A1ASN [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)methoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；PEG 3350, MgCl2
|
Resolution 1.75 Å R-free 0.226 |
| 9EBG Crystal structure of the hERalpha LBD complexed with androstenediol and SRC 2-2 peptide Deposited 2024-11-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
307–549（243 aa）
Chain C
307–549（243 aa）
|
Not recorded | B81 (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；.1 M PIPES pH 7, 7% w/v PEG 8000
|
Resolution 2.02 Å R-free 0.248 |
| 9I6S 14-3-3sigma binding to the ERa peptide and compound 28 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1I0P 2-chloranyl-~{N}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]-6-methyl-imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide × 2 CA CALCIUM ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.30 Å R-free 0.182 |
| 9I6T 14-3-3sigma binding to the ERa peptide and compound 32 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1I0Q 2-chloranyl-~{N}-[[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]ethanamide × 2 CA CALCIUM ION × 6 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.30 Å R-free 0.154 |
| 9I6U 14-3-3sigma binding to the ERa peptide and compound 33 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1I0R 2-chloranyl-~{N}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]cyclohexyl]ethanamide × 2 CL CHLORIDE ION × 2 CA CALCIUM ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.30 Å R-free 0.161 |
| 9I6V 14-3-3sigma binding to the ERa peptide and compound 40 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1I0S 2-chloranyl-~{N}-[4-[3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide × 2 CA CALCIUM ION × 8 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.30 Å R-free 0.158 |
| 9I6W 14-3-3sigma binding to the ERa peptide and compound 41 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1I0T 2-chloranyl-~{N}-[4-[3-[(2,6-dimethylphenyl)amino]-6-methyl-imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide × 2 CL CHLORIDE ION × 2 CA CALCIUM ION × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.30 Å R-free 0.172 |
| 9I6X 14-3-3sigma binding to the ERa peptide and compound 42 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1I0U 2-chloranyl-~{N}-[4-[6-chloranyl-3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide × 2 CA CALCIUM ION × 8 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.30 Å R-free 0.163 |
| 9I6Y 14-3-3sigma binding to the ERa peptide and compound 1 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1I0V 2-chloranyl-~{N}-[4-[3-[(phenylmethyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide × 2 CA CALCIUM ION × 10 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.50 Å R-free 0.179 |
| 9I6Z 14-3-3sigma binding to the ERa peptide and compound 2 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1I0W 2-chloranyl-~{N}-[4-[3-[(2-fluorophenyl)methylamino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide × 2 CA CALCIUM ION × 12 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.40 Å R-free 0.157 |
| 9I70 14-3-3sigma binding to the ERa peptide and compound 17 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CA CALCIUM ION × 8 A1I0X 2-chloranyl-~{N}-[4-[3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.40 Å R-free 0.147 |
| 9I71 14-3-3sigma binding to the ERa peptide and compound 19 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1I0Y 2-chloranyl-~{N}-[4-[3-[(2-methoxy-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide × 2 CA CALCIUM ION × 8 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.35 Å R-free 0.162 |
| 9I72 14-3-3sigma binding to the ERa peptide and compound 10 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1I0Z 2-chloranyl-~{N}-[4-(3-phenylazanylimidazo[1,2-a]pyridin-2-yl)phenyl]ethanamide × 2 CA CALCIUM ION × 8 CL CHLORIDE ION × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.35 Å R-free 0.164 |
| 9I73 14-3-3sigma binding to the ERa peptide and compound 20 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1I00 2-chloranyl-~{N}-[4-[3-[(2-fluoranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide × 2 CA CALCIUM ION × 6 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.40 Å R-free 0.154 |
| 9I74 14-3-3sigma binding to the ERa peptide and compound 21 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1I01 2-chloranyl-~{N}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide × 2 CA CALCIUM ION × 6 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.50 Å R-free 0.160 |
| 9I75 14-3-3sigma binding to the ERa peptide and compound 25 Deposited 2025-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
591–595（5 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 4 A1I02 2-chloranyl-~{N}-[4-[3-[(2,6-dimethyl-4-oxidanyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide × 2 CL CHLORIDE ION × 2 CA CALCIUM ION × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.095 M HEPES pH=7.1-7.7
0.19 M CaCl2
5% glycerol
24-29% PEG400
|
Resolution 1.40 Å R-free 0.151 |
| 9SV3 Local refinement of EloB/EloC/VHL/CV2a/14-3-3zeta/ERa from pose 1 Deposited 2025-09-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 7 PDB declaration: heptameric |
Chain G
302–595（294 aa）
Chain H
302–595（294 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | A1JQT ~{N}'-[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]-~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]tridecanediamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.30 Å |
| 9W11 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with beta-zearalenol Deposited 2025-07-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–554（250 aa）
Chain B
305–554（250 aa）
|
Mutation：Y537S Mutation：Y537S | ZHB (3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one × 2 PEG DI(HYDROXYETHYL)ETHER × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；298 K；18% (w/v) PEG 3350, 0.25 M Ammonium sulfate, and 0.1 M HEPES pH 7.5
|
Resolution 1.83 Å R-free 0.226 |
| 9W12 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with ZOL-P Deposited 2025-07-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–554（250 aa）
Chain B
305–554（250 aa）
|
Mutation：Y537S Mutation：Y537S | A1ET8 (4S,8S,11S,12E)-4-methyl-8,11,16,18-tetrakis(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one × 2 PEG DI(HYDROXYETHYL)ETHER × 1 EDO 1,2-ETHANEDIOL × 4 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；18% (w/v) PEG 3350, 0.25 M Ammonium sulfate, and 0.1 M HEPES pH 7.5
|
Resolution 1.75 Å R-free 0.197 |
| 9W13 Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with ZEN-P Deposited 2025-07-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
305–554（250 aa）
Chain B
305–554（250 aa）
|
Mutation：Y537S Mutation：Y537S | A1ET9 (4S,6R,12E)-4-methyl-6,16,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione × 2 PEG DI(HYDROXYETHYL)ETHER × 2 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；18% (w/v) PEG 3350, 0.25 M Ammonium sulfate, and 0.1 M HEPES pH 7.5
|
Resolution 2.05 Å R-free 0.224 |
434 other PDB entries and 521 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | ESR1_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–242； UniProt 305–546 Author chain B； PDBConstruct 1–242； UniProt 305–546 Author chain C； PDBConstruct 1–242； UniProt 305–546 Author chain D； PDBConstruct 1–242； UniProt 305–546 |
