Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide
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 | Insufficient information Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 130–434 Chain B； UniProt 130–434 | Not recorded | WSX (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris pH 6.0-7.0, 9-16% (v/v) 2-Methyl-2,4-pentanediol | Resolution 2.75 Å R-free 0.262 |
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 8SVQ | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1ILG Crystal Structure of Apo Human Pregnane X Receptor Ligand Binding Domain Deposited 2001-05-08 | 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
130–434（305 aa）
Fragment：LIGAND BINDING DOMAIN
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；isopropanol, imidazole, sodium chloride, glycerol, Tris-HCl, , pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.52 Å R-free 0.279 |
| 1ILH Crystal Structure of Human Pregnane X Receptor Ligand Binding Domain Bound to SR12813 Deposited 2001-05-08 | 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
130–434（305 aa）
Fragment：LIGAND BINDING DOMAIN
|
Not recorded | SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；isopropanol, imidazole, glycerol, sodium chloride, Tris-HCl, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.76 Å R-free 0.282 |
| 1M13 Crystal Structure of the Human Pregane X Receptor Ligand Binding Domain in Complex with Hyperforin, a Constituent of St. John's Wort Deposited 2002-06-17 | 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
130–434（305 aa）
Fragment：Includes Ligand Binding Domain (Residues 130-434)
|
Not recorded | HYF 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BUT-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3-ENE-2,9-DIONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；295 K；isopropanol, tris-HCl, sodium chloride, glycerol, EDTA, DTT, sodium azide, pH 7.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.15 Å R-free 0.246 |
| 1NRL Crystal Structure of the human PXR-LBD in complex with an SRC-1 coactivator peptide and SR12813 Deposited 2003-01-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Fragment：Ligand Binding Domain
|
Not recorded | SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；295 K；isopropanol, imidazole, sodium chloride, Tris-HCl, glycerol, EDTA, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K
|
Resolution 2.00 Å R-free 0.240 |
| 1NRL Crystal Structure of the human PXR-LBD in complex with an SRC-1 coactivator peptide and SR12813 Deposited 2003-01-25 | 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
130–434（305 aa）
Fragment：Ligand Binding Domain
|
Not recorded | SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；295 K；isopropanol, imidazole, sodium chloride, Tris-HCl, glycerol, EDTA, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K
|
Resolution 2.00 Å R-free 0.240 |
| 1NRL Crystal Structure of the human PXR-LBD in complex with an SRC-1 coactivator peptide and SR12813 Deposited 2003-01-25 | Different construct 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
130–434（305 aa）
Fragment：Ligand Binding Domain
Chain B
130–434（305 aa）
Fragment：Ligand Binding Domain
|
Not recorded | SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；295 K；isopropanol, imidazole, sodium chloride, Tris-HCl, glycerol, EDTA, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K
|
Resolution 2.00 Å R-free 0.240 |
| 1SKX Structural Disorder in the Complex of Human PXR and the Macrolide Antibiotic Rifampicin Deposited 2004-03-05 | 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
130–431（302 aa）
Fragment：PXR Ligand Binding Domain; residues 130-431
|
Not recorded | RFP RIFAMPICIN × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；50mM imidizole, 9% 2-propanol, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.266 |
| 2O9I Crystal Structure of the Human Pregnane X Receptor LBD in complex with an SRC-1 coactivator peptide and T0901317 Deposited 2006-12-13 | 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
142–434（293 aa）
Fragment：Ligand Binding Domain
|
Not recorded | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；295 K；50 mM Imidizole, 10% 2-propanol (v/v), pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.80 Å R-free 0.240 |
| 2O9I Crystal Structure of the Human Pregnane X Receptor LBD in complex with an SRC-1 coactivator peptide and T0901317 Deposited 2006-12-13 | 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
1142–1434（293 aa）
Fragment：Ligand Binding Domain
|
Not recorded | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；295 K；50 mM Imidizole, 10% 2-propanol (v/v), pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.80 Å R-free 0.240 |
| 2O9I Crystal Structure of the Human Pregnane X Receptor LBD in complex with an SRC-1 coactivator peptide and T0901317 Deposited 2006-12-13 | Different construct 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
142–434（293 aa）
Fragment：Ligand Binding Domain
Chain B
1142–1434（293 aa）
Fragment：Ligand Binding Domain
|
Not recorded | 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；295 K；50 mM Imidizole, 10% 2-propanol (v/v), pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.80 Å R-free 0.240 |
| 2QNV Crystal Structure of the Pregnane X Receptor bound to Colupulone Deposited 2007-07-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Fragment：PXR Ligand Binding Domain; residues 130-434
|
Not recorded | CDZ 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；Precipitant: 10% Isopropanol;
Cryoprotectant: done by serial dipping into 15%, 25% and 35% ethylene glycol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.284 |
| 3CTB Tethered PXR-LBD/SRC-1p apoprotein Deposited 2008-04-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
130–434（305 aa）
Fragment：PXR, residues 130-434, linker, SRC-1, residues 678-700
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；10-30% MPD or isopropanol, 100 mM imidazole, pH 7, VAPOR DIFFUSION, temperature 277K
|
Resolution 2.00 Å R-free 0.244 |
| 3CTB Tethered PXR-LBD/SRC-1p apoprotein Deposited 2008-04-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
130–434（305 aa）
Fragment：PXR, residues 130-434, linker, SRC-1, residues 678-700
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；10-30% MPD or isopropanol, 100 mM imidazole, pH 7, VAPOR DIFFUSION, temperature 277K
|
Resolution 2.00 Å R-free 0.244 |
| 3CTB Tethered PXR-LBD/SRC-1p apoprotein Deposited 2008-04-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Fragment：PXR, residues 130-434, linker, SRC-1, residues 678-700
Chain B
130–434（305 aa）
Fragment：PXR, residues 130-434, linker, SRC-1, residues 678-700
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；10-30% MPD or isopropanol, 100 mM imidazole, pH 7, VAPOR DIFFUSION, temperature 277K
|
Resolution 2.00 Å R-free 0.244 |
| 3HVL Tethered PXR-LBD/SRC-1p complexed with SR-12813 Deposited 2009-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
130–434（305 aa）
Fragment：PXR, residues 130-434, linker, SRC-1, residues 678-700
|
Not recorded | SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；10-30% MPD OR ISOPROPANOL, 100 mM IMIDAZOLE, 1 mM SR12813, pH 7, VAPOR DIFFUSION, temperature 277K
|
Resolution 2.10 Å R-free 0.265 |
| 3HVL Tethered PXR-LBD/SRC-1p complexed with SR-12813 Deposited 2009-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
130–434（305 aa）
Fragment：PXR, residues 130-434, linker, SRC-1, residues 678-700
|
Not recorded | SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；10-30% MPD OR ISOPROPANOL, 100 mM IMIDAZOLE, 1 mM SR12813, pH 7, VAPOR DIFFUSION, temperature 277K
|
Resolution 2.10 Å R-free 0.265 |
| 3HVL Tethered PXR-LBD/SRC-1p complexed with SR-12813 Deposited 2009-06-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Fragment：PXR, residues 130-434, linker, SRC-1, residues 678-700
Chain B
130–434（305 aa）
Fragment：PXR, residues 130-434, linker, SRC-1, residues 678-700
|
Not recorded | SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；10-30% MPD OR ISOPROPANOL, 100 mM IMIDAZOLE, 1 mM SR12813, pH 7, VAPOR DIFFUSION, temperature 277K
|
Resolution 2.10 Å R-free 0.265 |
| 3R8D Activation of the Human Nuclear Xenobiotic Receptor PXR by the Reverse Transcriptase-Targeted Anti-HIV Drug PNU-142721 Deposited 2011-03-23 | 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
130–434（305 aa）
Fragment：PXR Ligand binding domain (residues 130-434)
|
Not recorded | PNU 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；295 K；50 mM imidazole, 16% 2-propanol (v/v), pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.80 Å R-free 0.289 |
| 4J5W Crystal Structure of the apo-PXR/RXRalpha LBD Heterotetramer Complex Deposited 2013-02-10 | Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Not recorded | MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277.15 K；16-20% PEG 8000, 0.1-0.2 M MgCl, 0.1 M bis-tris proprane, 0.02% sodium azide, pH 7.0, vapor diffusion, hanging drop, temperature 277.15K
|
Resolution 2.80 Å R-free 0.298 |
| 4J5X Crystal Structure of the SR12813-bound PXR/RXRalpha LBD Heterotetramer Complex Deposited 2013-02-10 | Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Not recorded | SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277.15 K；16-20% PEG 8000, 0.1-0.2 M MgCl, 0.1 M bis-tris proprane, 0.02% sodium azide, pH 7.0, vapor diffusion, hanging drop, temperature 277.15K
|
Resolution 2.80 Å R-free 0.298 |
| 4NY9 Crystal Structure Of the Human PXR-LBD In Complex With N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide Deposited 2013-12-10 | 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
142–431（290 aa）
Fragment：unp residues 142-431
|
Not recorded | 2Q4 N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；296 K；0.1M imidazole, 8-10%(V/V)isopropanol. Apo crystal was soaked with 5 mM compound and Crystals harvested next day using 32% ethylene glycol as cryoprotectant, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 296K
|
Resolution 2.80 Å R-free 0.298 |
| 4NY9 Crystal Structure Of the Human PXR-LBD In Complex With N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide Deposited 2013-12-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
142–431（290 aa）
Fragment：unp residues 142-431
|
Not recorded | 2Q4 N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；296 K；0.1M imidazole, 8-10%(V/V)isopropanol. Apo crystal was soaked with 5 mM compound and Crystals harvested next day using 32% ethylene glycol as cryoprotectant, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 296K
|
Resolution 2.80 Å R-free 0.298 |
| 4S0S STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN with ADNECTIN-1 Deposited 2015-01-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1M HEPES pH 7.0, 18%(V/V)1,6 hexanediol, and 3% (V/V) MPD. Crystals harvested next day using mother liquor supplemented with 21%(V/V) 1,6 hexanediol and 3%(V/V) MPD as cryoprotectant, vapor diffusion, hanging drop, temperature 293K
|
Resolution 2.80 Å R-free 0.229 |
| 4S0S STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN with ADNECTIN-1 Deposited 2015-01-05 | 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
130–434（305 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1M HEPES pH 7.0, 18%(V/V)1,6 hexanediol, and 3% (V/V) MPD. Crystals harvested next day using mother liquor supplemented with 21%(V/V) 1,6 hexanediol and 3%(V/V) MPD as cryoprotectant, vapor diffusion, hanging drop, temperature 293K
|
Resolution 2.80 Å R-free 0.229 |
| 4S0T STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND WITH ADNECTIN-1 AND COMPOUND-1 Deposited 2015-01-05 | 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
130–434（305 aa）
Chain B
130–434（305 aa）
|
Not recorded | 40U N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Tris pH 7.5, 10%(V/V)isopropanol, 3.5% (V/V) MPD. Apo crystal was soaked with 5 mM compound 1
and Crystals harvested next day using Paratone-N as cryoprotectant, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 3.14 Å R-free 0.247 |
| 4S0T STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND WITH ADNECTIN-1 AND COMPOUND-1 Deposited 2015-01-05 | 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
130–434（305 aa）
|
Not recorded | 40U N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Tris pH 7.5, 10%(V/V)isopropanol, 3.5% (V/V) MPD. Apo crystal was soaked with 5 mM compound 1
and Crystals harvested next day using Paratone-N as cryoprotectant, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 3.14 Å R-free 0.247 |
| 4S0T STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND WITH ADNECTIN-1 AND COMPOUND-1 Deposited 2015-01-05 | 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
130–434（305 aa）
|
Not recorded | 40U N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1M Tris pH 7.5, 10%(V/V)isopropanol, 3.5% (V/V) MPD. Apo crystal was soaked with 5 mM compound 1
and Crystals harvested next day using Paratone-N as cryoprotectant, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 3.14 Å R-free 0.247 |
| 4X1F Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol Deposited 2014-11-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Fragment：UNP residues 130-434
|
Not recorded | 3WF Ethinyl estradiol × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；291 K；100 mM NaCl, 100 mM Imidazole, 10% Isopropanol
|
Resolution 2.00 Å R-free 0.210 |
| 4X1G Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol and the pesticide trans-nonachlor Deposited 2014-11-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: Dimeric |
Chain A
130–434（305 aa）
Fragment：UNP residues 130-434
|
Not recorded | 3WF Ethinyl estradiol × 2 3WG Trans-nonachlor × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 IPA ISOPROPYL ALCOHOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；291 K；50 mM NaCl, 50 mM LiCl, 100 mM Imidazole, 10% Isopropanol
|
Resolution 2.25 Å R-free 0.218 |
| 4XAO Crystal structure of the hPXR-LBD obtained in presence of the pesticide trans-nonachlor Deposited 2014-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Fragment：UNP residues 130-434
|
Not recorded | IPA ISOPROPYL ALCOHOL × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；291 K；100 mM Imidazole, 10% Isopropanol
|
Resolution 2.58 Å R-free 0.239 |
| 4XHD STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1 Deposited 2015-01-05 | 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
153–457（305 aa）
|
Not recorded | GOL GLYCEROL × 1 40U N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；293 K；0.1M imidazole pH 7.8, 8-10%(V/V)isopropanol. Apo crystal was soaked with 5 mM compound 1
and Crystals harvested next day using 32% ethylene glycol as cryoprotectant
|
Resolution 2.40 Å R-free 0.242 |
| 4XHD STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1 Deposited 2015-01-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
153–457（305 aa）
|
Not recorded | GOL GLYCEROL × 2 40U N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；293 K；0.1M imidazole pH 7.8, 8-10%(V/V)isopropanol. Apo crystal was soaked with 5 mM compound 1
and Crystals harvested next day using 32% ethylene glycol as cryoprotectant
|
Resolution 2.40 Å R-free 0.242 |
| 5A86 Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist Deposited 2015-07-13 | Different construct 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
130–432（303 aa）
Chain B
130–432（303 aa）
|
Not recorded | D7E 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.25 Å R-free 0.256 |
| 5X0R Crystal Structure of PXR LBD Complexed with SJB7 Deposited 2017-01-23 | Different construct 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
153–457（305 aa）
Fragment：UNP residues 153-457
Chain B
153–457（305 aa）
Fragment：UNP residues 153-457
|
Not recorded | 4WH 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；291 K；Tris-HCl, imidazole, isopropanol,sodium chloride, glycerol, EDTA, pH 7.2-7.8, VAPOR DIFFUSION, HANGING DROP, temperature 291.0K
|
Resolution 2.67 Å R-free 0.252 |
| 6BNS STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES Deposited 2017-11-17 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Not recorded | XGH 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 10-15%(V/V)PEG10K.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.56 Å R-free 0.246 |
| 6DUP CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7 Deposited 2018-06-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
153–449（297 aa）
Chain B
153–449（297 aa）
|
Not recorded | HCJ (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8；278 K；imidazole 100mM, NaCl 100M, Jeffamine M-600 5%,isopropanol 20%, pH8
|
Resolution 2.30 Å R-free 0.266 |
| 6HJ2 Crystal structure of hPXR in complex with dabrafenib Deposited 2018-08-31 | 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
130–434（305 aa）
|
Not recorded | P06 Dabrafenib × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；100 mM Imidazole
10% Isopropanol
(dry co-crystallization with ligand)
|
Resolution 2.28 Å R-free 0.232 |
| 6HTY PXR in complex with P2X4 inhibitor compound 25 Deposited 2018-10-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
129–434（306 aa）
|
Mutation：K129G,K129G | GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；1 microliter protein at 12.1 mg/ml (in 20 millimolar Tris pH 7.8, 250 millimolar NaCl, 2.5 millimolar EDTA, 5% (v/v) glycerol, 5 mM DTT), preincubated with 10 millimolar compound 15 (from 200 millimolar stock in DMSO), mixed with 1 microliter of reservoir (100 mM imidazole pH 8.0, 17 % (v/v) MPD). Crystals additionally soaked in 20 millimolar compound 15 prior to data collection. cryo buffer 34% (v/v) MPD supplemented with 20 millimolar compound 15
|
Resolution 2.22 Å R-free 0.226 |
| 6HTY PXR in complex with P2X4 inhibitor compound 25 Deposited 2018-10-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
129–434（306 aa）
|
Mutation：K129G,K129G | DMS DIMETHYL SULFOXIDE × 2 GRH (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；1 microliter protein at 12.1 mg/ml (in 20 millimolar Tris pH 7.8, 250 millimolar NaCl, 2.5 millimolar EDTA, 5% (v/v) glycerol, 5 mM DTT), preincubated with 10 millimolar compound 15 (from 200 millimolar stock in DMSO), mixed with 1 microliter of reservoir (100 mM imidazole pH 8.0, 17 % (v/v) MPD). Crystals additionally soaked in 20 millimolar compound 15 prior to data collection. cryo buffer 34% (v/v) MPD supplemented with 20 millimolar compound 15
|
Resolution 2.22 Å R-free 0.226 |
| 6NX1 STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL Deposited 2019-02-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Fragment：LIGAND BINDING DOMAIN
Chain B
130–434（305 aa）
Fragment：LIGAND BINDING DOMAIN
|
Not recorded | L7D 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 10-15%(V/V)PEG10K, Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.27 Å R-free 0.240 |
| 6NX1 STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL Deposited 2019-02-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Fragment：LIGAND BINDING DOMAIN
Chain B
130–434（305 aa）
Fragment：LIGAND BINDING DOMAIN
|
Not recorded | L7D 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 10-15%(V/V)PEG10K, Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.27 Å R-free 0.240 |
| 6P2B Tethered PXR-LBD/SRC-1p bound to Garcinoic Acid Deposited 2019-05-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
169–473（305 aa）
Chain B
169–473（305 aa）
|
Not recorded | NQD (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid × 2 DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；30% MPD, 100mM Imidazole, pH 7
|
Resolution 2.30 Å R-free 0.227 |
| 6S41 CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH XPC-7455 Deposited 2019-06-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
138–434（297 aa）
Fragment：LIGAND BINDING DOMAIN
Chain B
138–434（297 aa）
Fragment：LIGAND BINDING DOMAIN
|
Not recorded | KUB 4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K
|
Resolution 2.70 Å R-free 0.259 |
| 6TFI PXR IN COMPLEX WITH THROMBIN INHIBITOR COMPOUND 17 Deposited 2019-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
129–434（306 aa）
|
Mutation：K129G | GOL GLYCEROL × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；1 MICROLITER PROTEIN AT 12.1 MG/ML (IN 20 MILLIMOLAR TRIS PH 7.8, 250 MILLIMOLAR NACL, 2.5 MILLIMOLAR EDTA, 5% (V/V) GLYCEROL, 5 MM DTT), PREINCUBATED WITH 25 MILLIMOLAR COMPOUND 17 (FROM 500 MILLIMOLAR STOCK IN DMSO) for 24 hours at 277 K, MIXED WITH 1 MICROLITER OF RESERVOIR (100 MILLIMOLAR IMIDAZOLE PH 8.0, 20 % (V/V) MPD). CRYO BUFFER 100 MILLIMOLAR IMIDAZOLE PH 8.0, 30 % (V/V) MPD
|
Resolution 1.85 Å R-free 0.199 |
| 6TFI PXR IN COMPLEX WITH THROMBIN INHIBITOR COMPOUND 17 Deposited 2019-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
129–434（306 aa）
|
Mutation：K129G | GOL GLYCEROL × 3 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 DMS DIMETHYL SULFOXIDE × 2 N6H [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；1 MICROLITER PROTEIN AT 12.1 MG/ML (IN 20 MILLIMOLAR TRIS PH 7.8, 250 MILLIMOLAR NACL, 2.5 MILLIMOLAR EDTA, 5% (V/V) GLYCEROL, 5 MM DTT), PREINCUBATED WITH 25 MILLIMOLAR COMPOUND 17 (FROM 500 MILLIMOLAR STOCK IN DMSO) for 24 hours at 277 K, MIXED WITH 1 MICROLITER OF RESERVOIR (100 MILLIMOLAR IMIDAZOLE PH 8.0, 20 % (V/V) MPD). CRYO BUFFER 100 MILLIMOLAR IMIDAZOLE PH 8.0, 30 % (V/V) MPD
|
Resolution 1.85 Å R-free 0.199 |
| 6XP9 STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide IN COMPLEX WITH (S,S)-1 Deposited 2020-07-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
130–434（305 aa）
Fragment：Ligand Binding Domain tethered with SRC co-activator peptide
|
Not recorded | QCG (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；0.1 M Ammonium acetate, 0.1 M Sodium HEPES pH 7.5, 18-20 % w/v PEG 4000.Crystals were cryoprotected by supplementing the mother liquor with 20% (v/v) Glycerol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.27 Å R-free 0.220 |
| 6XP9 STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide IN COMPLEX WITH (S,S)-1 Deposited 2020-07-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
130–434（305 aa）
Fragment：Ligand Binding Domain tethered with SRC co-activator peptide
|
Not recorded | QCG (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；0.1 M Ammonium acetate, 0.1 M Sodium HEPES pH 7.5, 18-20 % w/v PEG 4000.Crystals were cryoprotected by supplementing the mother liquor with 20% (v/v) Glycerol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.27 Å R-free 0.220 |
| 7AX8 Crystal structure of the hPXR-LBD in apo form (P43212 SG) Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.15 Å R-free 0.224 |
| 7AX8 Crystal structure of the hPXR-LBD in apo form (P43212 SG) Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.15 Å R-free 0.224 |
| 7AX9 Crystal structure of the hPXR-LBD in complex with cis-chlordane Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | S6H (+)cis-chlordane × 1 IPA ISOPROPYL ALCOHOL × 3 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.25 Å R-free 0.228 |
| 7AX9 Crystal structure of the hPXR-LBD in complex with cis-chlordane Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | S6H (+)cis-chlordane × 2 IPA ISOPROPYL ALCOHOL × 6 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.25 Å R-free 0.228 |
| 7AXA Crystal structure of the hPXR-LBD in complex with clotrimazole Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | CL6 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.26 Å R-free 0.234 |
| 7AXA Crystal structure of the hPXR-LBD in complex with clotrimazole Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | CL6 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.26 Å R-free 0.234 |
| 7AXB Crystal structure of the hPXR-LBD in complex with endosulfan Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 S68 endosulfan × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.55 Å R-free 0.219 |
| 7AXB Crystal structure of the hPXR-LBD in complex with endosulfan Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 S68 endosulfan × 2 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.55 Å R-free 0.219 |
| 7AXC Crystal structure of the hPXR-LBD in complex with ferutinine Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | 27H ferutinine × 1 GOL GLYCEROL × 1 IPA ISOPROPYL ALCOHOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.05 Å R-free 0.251 |
| 7AXD Crystal structure of the hPXR-LBD in complex with fipronil Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | S6W fipronil × 1 IPA ISOPROPYL ALCOHOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.65 Å R-free 0.237 |
| 7AXE Crystal structure of the hPXR-LBD in complex with oxadiazon Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | GOL GLYCEROL × 1 S6Z oxadiazon × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 1.90 Å R-free 0.230 |
| 7AXE Crystal structure of the hPXR-LBD in complex with oxadiazon Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | GOL GLYCEROL × 2 S6Z oxadiazon × 2 IPA ISOPROPYL ALCOHOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 1.90 Å R-free 0.230 |
| 7AXF Crystal structure of the hPXR-LBD in complex with pretilachlor Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | S6T pretilachlor × 2 IPA ISOPROPYL ALCOHOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.45 Å R-free 0.246 |
| 7AXF Crystal structure of the hPXR-LBD in complex with pretilachlor Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | S6T pretilachlor × 4 IPA ISOPROPYL ALCOHOL × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.45 Å R-free 0.246 |
| 7AXG Crystal structure of the hPXR-LBD in complex with tributyltin Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | TBY tributylstannanyl × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.70 Å R-free 0.238 |
| 7AXG Crystal structure of the hPXR-LBD in complex with tributyltin Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | TBY tributylstannanyl × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.70 Å R-free 0.238 |
| 7AXH Crystal structure of the hPXR-LBD in complex with alpha-zearalanol Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | IPA ISOPROPYL ALCOHOL × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 27J alpha-zearalanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.55 Å R-free 0.214 |
| 7AXH Crystal structure of the hPXR-LBD in complex with alpha-zearalanol Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | IPA ISOPROPYL ALCOHOL × 4 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 27J alpha-zearalanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.55 Å R-free 0.214 |
| 7AXI Crystal structure of the hPXR-LBD in complex with estradiol and cis-chlordane Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | EST ESTRADIOL × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 S6E (-)cis-chlordane × 1 S6H (+)cis-chlordane × 1 IPA ISOPROPYL ALCOHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.15 Å R-free 0.203 |
| 7AXI Crystal structure of the hPXR-LBD in complex with estradiol and cis-chlordane Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | EST ESTRADIOL × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 S6E (-)cis-chlordane × 2 S6H (+)cis-chlordane × 2 IPA ISOPROPYL ALCOHOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.15 Å R-free 0.203 |
| 7AXJ Crystal structure of the hPXR-LBD in complex with estradiol and clotrimazole Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | CL6 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE × 1 EST ESTRADIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.30 Å R-free 0.222 |
| 7AXJ Crystal structure of the hPXR-LBD in complex with estradiol and clotrimazole Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | CL6 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE × 2 EST ESTRADIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.30 Å R-free 0.222 |
| 7AXK Crystal structure of the hPXR-LBD in complex with estradiol and endosulfan Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | EST ESTRADIOL × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 S68 endosulfan × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.00 Å R-free 0.212 |
| 7AXK Crystal structure of the hPXR-LBD in complex with estradiol and endosulfan Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | EST ESTRADIOL × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 S68 endosulfan × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.00 Å R-free 0.212 |
| 7AXL Crystal structure of the hPXR-LBD in complex with estradiol and heptachlor endo-epoxide Deposited 2020-11-09 | 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
130–434（305 aa）
|
Not recorded | EST ESTRADIOL × 1 S65 heptachlor endo-epoxide × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.50 Å R-free 0.232 |
| 7AXL Crystal structure of the hPXR-LBD in complex with estradiol and heptachlor endo-epoxide Deposited 2020-11-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | EST ESTRADIOL × 2 S65 heptachlor endo-epoxide × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.50 Å R-free 0.232 |
| 7N2A human PXR LBD bound to compound 2 Deposited 2021-05-28 | 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
160–457（298 aa）
Fragment：ligand binding domain
|
Not recorded | 07F 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；50mM Imidazole pH7.2, 12% 2-propanol
|
Resolution 2.26 Å R-free 0.255 |
| 7RIO human PXR LBD bound to GSK003 Deposited 2021-07-20 | 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
160–457（298 aa）
Fragment：ligand binding domain
|
Not recorded | 5YX N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；50mM Imidazole pH7.2, 12% 2-propanol
|
Resolution 2.48 Å R-free 0.273 |
| 7RIU human PXR LBD bound to GSK002 Deposited 2021-07-20 | 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
160–457（298 aa）
Fragment：ligand binding domain
|
Not recorded | 5YU N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；50mM Imidazole pH7.2, 12% 2-propanol
|
Resolution 2.05 Å R-free 0.241 |
| 7RIV human PXR LBD bound to GSK001 Deposited 2021-07-20 | 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
160–457（298 aa）
Fragment：ligand binding domain
|
Not recorded | P06 Dabrafenib × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；277 K；50mM Imidazole pH7.2, 12% 2-propanol
|
Resolution 2.20 Å R-free 0.238 |
| 7YFK The structure of human pregnane X receptor in complex with an SRC-1 coactivator peptide and a limonoid compound, nomilin Deposited 2022-07-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Not recorded | G3L Nomilin × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；277.15 K；10% (v/v) 2-propanol, 100 mM Imidazole/ Hydrochloric acid, pH 8.0
|
Resolution 2.10 Å |
| 8CCT Crystal structure of the human PXR ligand-binding domain in complex with 2,2'-dichloro bisphenol A Deposited 2023-01-27 | 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
130–434（305 aa）
|
Not recorded | UAI 2-chloranyl-4-[2-(3-chloranyl-4-oxidanyl-phenyl)propan-2-yl]phenol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50-100 mM IMIDAZOLE 8-14% ISOPROPANOL
|
Resolution 2.90 Å R-free 0.261 |
| 8CF9 Crystal structure of the human PXR ligand-binding domain in complex with sclareol Deposited 2023-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | UK6 sclareol × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；50-100 mM IMIDAZOLE, 8-14% ISOPROPANOL
|
Resolution 2.00 Å R-free 0.247 |
| 8CH8 Crystal structure of the human PXR ligand-binding domain in complex with liranaftate Deposited 2023-02-07 | 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
130–434（305 aa）
|
Not recorded | ULC ~{O}-(5,6,7,8-tetrahydronaphthalen-2-yl) ~{N}-(6-methoxypyridin-2-yl)-~{N}-methyl-carbamothioate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；50-100 mM IMIDAZOLE, 8-14% ISOPROPANOL
|
Resolution 2.15 Å R-free 0.228 |
| 8E3N Crystal structure of pregnane X receptor ligand binding domain complexed with rifamycin S 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 monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
153–457（305 aa）
Fragment：UNP residues 153-457
|
Not recorded | VA0 Rifamycin S × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；100 mM imidazole (pH 7.2), 14% isopropanol
|
Resolution 2.25 Å R-free 0.235 |
| 8EQZ Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-C6 Deposited 2022-10-11 | Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Not recorded | WQB N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；100 mM Bis-Tris (pH 5.8), 9% MPD
|
Resolution 2.37 Å R-free 0.228 |
| 8F5Y Crystal structure of pregnane X receptor ligand binding domain complexed with JQ1 Deposited 2022-11-15 | Different construct 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
153–457（305 aa）
Fragment：UNP residues 153-457
Chain B
153–457（305 aa）
Fragment：UNP residues 153-457
|
Not recorded | JQ1 (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；50 mM imidazole pH 7.0, 8% isopropanol
|
Resolution 2.15 Å R-free 0.215 |
| 8FPE Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-BP Deposited 2023-01-04 | 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
153–457（305 aa）
Fragment：UNP residues 153-457
|
Not recorded | Y5B N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；50 mM imidazole pH 7, 12% isopropanol
|
Resolution 2.30 Å R-free 0.239 |
| 8R00 Crystal structure of the human PXR ligand-binding domain in complex with furanodienone Deposited 2023-10-30 | 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
130–434（305 aa）
|
Not recorded | XFQ furanodienone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；50-100 mM IMIDAZOLE, 8-14% ISOPROPANOL
|
Resolution 1.95 Å R-free 0.215 |
| 8R81 Crystal structure of the hPXR-LBD in complex with compound JMV6845 Deposited 2023-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
|
Not recorded | IPA ISOPROPYL ALCOHOL × 2 Y8B 2,4,6-trimethyl-~{N}-[1-(phenylmethyl)benzimidazol-5-yl]benzenesulfonamide × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50-100 mM Imidazole
8-16% Isopropanol
|
Resolution 2.45 Å R-free 0.221 |
| 8R82 Crystal structure of the hPXR-LBD in complex with compound JMV6944 Deposited 2023-11-27 | 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
130–434（305 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | IPA ISOPROPYL ALCOHOL × 1 GOL GLYCEROL × 3 EDO 1,2-ETHANEDIOL × 2 Y7Q ~{N}-[2-(7-azanylheptyl)-1-(phenylmethyl)benzimidazol-5-yl]-2,4,6-trimethyl-benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；75 mM Imidazole
13% Isopropanol
|
Resolution 2.10 Å R-free 0.236 |
| 8SVN Crystal structure of the apo form of pregnane X receptor ligand binding domain Deposited 2023-05-17 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；in 0.1 M HEPES pH 7.0, and 14% Isopropanol
|
Resolution 2.20 Å R-free 0.235 |
| 8SVO Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-310 Deposited 2023-05-17 | Different ligand/ion Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Not recorded | WSO (1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris pH 6.0-7.0, 9-16% (v/v) 2-Methyl-2,4-pentanediol
|
Resolution 2.35 Å R-free 0.238 |
| 8SVP Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-278 Deposited 2023-05-17 | Different ligand/ion Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Not recorded | WSX (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide × 2 YGO (1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris pH 6.0-7.0, 9-16% (v/v) 2-Methyl-2,4-pentanediol
|
Resolution 3.32 Å R-free 0.252 |
| 8SVR Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-326 Deposited 2023-05-17 | Different ligand/ion Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 WT1 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris pH 6.0-7.0, 9-16% (v/v) 2-Methyl-2,4-pentanediol
|
Resolution 2.92 Å R-free 0.258 |
| 8SVS Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-328 Deposited 2023-05-17 | Different ligand/ion Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Not recorded | WU2 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris pH 6.0-7.0, 9-16% (v/v) 2-Methyl-2,4-pentanediol
|
Resolution 2.68 Å R-free 0.250 |
| 8SVT Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-331 Deposited 2023-05-17 | Different ligand/ion Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Not recorded | WU6 methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris pH 6.0-7.0, 9-16% (v/v) 2-Methyl-2,4-pentanediol
|
Resolution 2.39 Å R-free 0.237 |
| 8SVU Crystal structure of the L428V mutant of pregnane X receptor ligand binding domain in apo form Deposited 2023-05-17 | Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Mutation：L428V Mutation：L428V | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris pH 6.0-7.0, 9-16% (v/v) 2-Methyl-2,4-pentanediol
|
Resolution 2.89 Å R-free 0.244 |
| 8SVX Crystal structure of the L428V mutant of pregnane X receptor ligand binding domain in complex with SJPYT-331 Deposited 2023-05-17 | Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Mutation：L428V Mutation：L428V | WU6 methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris pH 6.0-7.0, 9-16% (v/v) 2-Methyl-2,4-pentanediol
|
Resolution 2.14 Å R-free 0.235 |
| 8SZV Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog SJPYT-318 Deposited 2023-05-30 | 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
153–457（305 aa）
Fragment：UNP residues 153-457
|
Not recorded | X1D N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；293 K；50 mM imidazole (pH 6.8), 10% isopropanol
|
Resolution 2.20 Å R-free 0.223 |
| 9BEQ Crystal structure of pregnane X receptor ligand binding domain complexed with AP1867 Deposited 2024-04-16 | 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
153–457（305 aa）
Fragment：UNP residues 153-457
|
Not recorded | AP1 {3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHOXY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PHENOXY}-ACETIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；293 K；50 mM imidazole pH 7.8, 12% isopropanol
|
Resolution 2.60 Å R-free 0.246 |
| 9FZG Crystal structure of the hPXR-LBD in complex with compound JMV7035 Deposited 2024-07-05 | 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
130–434（305 aa）
|
Not recorded | A1IHA 2-(1-adamantyl)-~{N}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide × 1 GOL GLYCEROL × 2 IPA ISOPROPYL ALCOHOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.00 Å R-free 0.237 |
| 9FZH Crystal structure of the hPXR-LBD in complex with compound JMV6995 Deposited 2024-07-05 | 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
130–434（305 aa）
|
Not recorded | A1IHB 2-(1-adamantyl)-~{N}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；50 - 100 mM imidazole
8 - 14% isopropanol
|
Resolution 2.50 Å R-free 0.257 |
| 9FZI A new crystal structure of the hPXR-LBD in fusion with an SRC1 co-activator peptide and in complex with SR12813 (P212121 form) Deposited 2024-07-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
130–434（305 aa）
|
Not recorded | SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；100 mM Imidazole
25 - 30% MPD
|
Resolution 2.70 Å R-free 0.237 |
| 9FZI A new crystal structure of the hPXR-LBD in fusion with an SRC1 co-activator peptide and in complex with SR12813 (P212121 form) Deposited 2024-07-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
130–434（305 aa）
|
Not recorded | SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；100 mM Imidazole
25 - 30% MPD
|
Resolution 2.70 Å R-free 0.237 |
| 9FZJ A new crystal structure of the hPXR-LBD in complex with SR12813 (P43212 form) Deposited 2024-07-05 | 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
130–434（305 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 1 IPA ISOPROPYL ALCOHOL × 1 SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；50 - 100 mM imidazole / 8 - 14% isopropanol
|
Resolution 1.60 Å R-free 0.209 |
| 9O41 Crystal structure of the L411A mutant of pregnane X receptor ligand binding domain (apo form) Deposited 2025-04-08 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Mutation：L411A Mutation：L411A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris (pH 6-7), 9-16% (v/v) 2-methyl-2,4-pentanediol
|
Resolution 2.05 Å R-free 0.222 |
| 9O42 Crystal structure of the L411A mutant of pregnane X receptor ligand binding domain in complex with SJPYT-328 Deposited 2025-04-08 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Mutation：L411A Mutation：L411A | WU2 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris (pH 6-7), 9-16% (v/v) 2-methyl-2,4-pentanediol
|
Resolution 2.51 Å R-free 0.219 |
| 9O43 Crystal structure of the L411A mutant of pregnane X receptor ligand binding domain in complex with SJPYT-331 Deposited 2025-04-08 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Mutation：L411A Mutation：L411A | WU6 methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris (pH 6-7), 9-16% (v/v) 2-methyl-2,4-pentanediol
|
Resolution 2.76 Å R-free 0.239 |
| 9O44 Crystal structure of the L411W mutant of pregnane X receptor ligand binding domain (apo form) Deposited 2025-04-08 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Mutation：L411W Mutation：L411W | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris (pH 6-7), 9-16% (v/v) 2-methyl-2,4-pentanediol
|
Resolution 2.30 Å R-free 0.228 |
| 9O45 Crystal structure of the L411W mutant of pregnane X receptor ligand binding domain in complex with SJPYT-328 Deposited 2025-04-08 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Mutation：L411W Mutation：L411W | WU2 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris (pH 6-7), 9-16% (v/v) 2-methyl-2,4-pentanediol
|
Resolution 2.56 Å R-free 0.241 |
| 9O46 Crystal structure of the L411W mutant of pregnane X receptor ligand binding domain in complex with SJPYT-331 Deposited 2025-04-08 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
130–434（305 aa）
Chain B
130–434（305 aa）
|
Mutation：L411W Mutation：L411W | WU6 methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50 mM Bis-Tris (pH 6-7), 9-16% (v/v) 2-methyl-2,4-pentanediol
|
Resolution 3.02 Å R-free 0.232 |
79 other PDB entries and 109 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | NR1I2_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 8–312； UniProt 130–434 Author chain B； PDBConstruct 8–312； UniProt 130–434 |
