Bile acid 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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 258–486 | Fragment：UNP RESIDUES 258-486 Mutation：E281A, E354A | peptide of Nuclear receptor coactivator 1 × 1 （Q15788） OMM 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic acid × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；0.1M 2,2-Bis(hydroxymethyl)-2,2',2''-nitrilotriethanol pH 6.5, 20% PEG 5000 MME, VAPOR DIFFUSION, SITTING DROP, temperature 298K | Resolution 2.10 Å R-free 0.256 |
| 2 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain C； UniProt 258–486 | Fragment：UNP RESIDUES 258-486 Mutation：E281A, E354A | peptide of Nuclear receptor coactivator 1 × 1 （Q15788） OMM 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic acid × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；0.1M 2,2-Bis(hydroxymethyl)-2,2',2''-nitrilotriethanol pH 6.5, 20% PEG 5000 MME, VAPOR DIFFUSION, SITTING DROP, temperature 298K | Resolution 2.10 Å R-free 0.256 |
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 3OMM | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1OSH A Chemical, Genetic, and Structural Analysis of the nuclear bile acid receptor FXR Deposited 2003-03-19 | 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
248–476（229 aa）
Fragment：Ligand Binding Domain
|
Not recorded | FEX METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BIPHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；PEG 8000, MgCl, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.80 Å R-free 0.234 |
| 3BEJ Structure of human FXR in complex with MFA-1 and co-activator peptide Deposited 2007-11-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
249–486（238 aa）
Fragment：residues 249-486
|
Not recorded | YT3 YTTRIUM (III) ION × 1 MUF (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；16-22% PEG3350, 0.1M Bis-Tris, 4 mM YCl(3), 0.2M Ammonium acetate, 1 mM DTT.
Protein was carboxymethylated with iodoacetic acid, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.90 Å R-free 0.254 |
| 3BEJ Structure of human FXR in complex with MFA-1 and co-activator peptide Deposited 2007-11-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
249–486（238 aa）
Fragment：residues 249-486
|
Not recorded | YT3 YTTRIUM (III) ION × 1 MUF (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；16-22% PEG3350, 0.1M Bis-Tris, 4 mM YCl(3), 0.2M Ammonium acetate, 1 mM DTT.
Protein was carboxymethylated with iodoacetic acid, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.90 Å R-free 0.254 |
| 3DCT FXR with SRC1 and GW4064 Deposited 2008-06-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
252–486（235 aa）
Fragment：ligand binding domain, UNP residues 258-486
|
Not recorded | 064 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
hanging drop；pH 6.5；298 K；0.2M Li2SO4, 0.1M Bis-Tris pH6.5, 25% PEG3350, hanging drop, temperature 298K
|
Resolution 2.50 Å R-free 0.240 |
| 3DCU FXR with SRC1 and GSK8062 Deposited 2008-06-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
252–486（235 aa）
Fragment：Ligand binding domain, UNP residues 258-486
|
Not recorded | O62 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；0.2M Li2SO4, 0.1M Bis-Tris pH6.5, 25% PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.95 Å R-free 0.228 |
| 3FLI Discovery of XL335, a Highly Potent, Selective and Orally-Active Agonist of the Farnesoid X Receptor (FXR) Deposited 2008-12-18 | 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
258–486（229 aa）
Fragment：Ligand Binding Domain
|
Not recorded | 33Y 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；22% PEG4K, 150 mM sodium acetate, 75 mM Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K
|
Resolution 2.00 Å R-free 0.243 |
| 3GD2 isoxazole ligand bound to farnesoid X receptor (FXR) Deposited 2009-02-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
260–486（227 aa）
Fragment：Farsenoid X Receptor
|
Mutation：C432E, C466E | 708 3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；0.2M LiSO4, 25% PEG 3350, Hepes pH7.5, temperature 298K, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 3.20 Å R-free 0.297 |
| 3HC5 FXR with SRC1 and GSK826 Deposited 2009-05-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
257–486（230 aa）
Fragment：FXR
|
Not recorded | 82X 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；0.2M Li2SO4, 0.1M Bis-Tris, 25% PEG3350, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.60 Å R-free 0.269 |
| 3HC6 FXR with SRC1 and GSK088 Deposited 2009-05-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
257–486（230 aa）
Fragment：Ligand Binding Domain
|
Not recorded | 088 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；0.2M Li2SO4, 0.1M Bis-Tris, 25% PEG3350, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 3.20 Å R-free 0.287 |
| 3OKH Crystal structure of human FXR in complex with 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid Deposited 2010-08-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：UNP RESIDUES 258-486
|
Mutation：E281A, E354A | OKH 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；0.1M NaCl, 0.1M BisTris pH6.5, 1.5M AmmSulfate, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.50 Å R-free 0.273 |
| 3OKI Crystal structure of human FXR in complex with (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide Deposited 2010-08-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：UNP RESIDUES 258-486
|
Mutation：E281A, E354A | OKI (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；0.1M Bis-Tris pH 6.5, 28% PEG 2000, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.280 |
| 3OKI Crystal structure of human FXR in complex with (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide Deposited 2010-08-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
Fragment：UNP RESIDUES 258-486
|
Mutation：E281A, E354A | OKI (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；0.1M Bis-Tris pH 6.5, 28% PEG 2000, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.280 |
| 3OLF Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid Deposited 2010-08-26 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：UNP RESIDUES 258-486
|
Mutation：E281A, E354A | OLF 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.1M HEPES pH 7.5, 1.4M tri-sodium citrate dihydrate, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 1.90 Å R-free 0.238 |
| 3OLF Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid Deposited 2010-08-26 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
Fragment：UNP RESIDUES 258-486
|
Mutation：E281A, E354A | OLF 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.1M HEPES pH 7.5, 1.4M tri-sodium citrate dihydrate, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 1.90 Å R-free 0.238 |
| 3OMK Crystal structure of human FXR in complex with (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide Deposited 2010-08-27 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：UNP RESIDUES 258-486
|
Mutation：E281A, E354A | OMK (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；0.1M Bis-Tris pH 6.5, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 1.90 Å R-free 0.245 |
| 3OMK Crystal structure of human FXR in complex with (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide Deposited 2010-08-27 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
Fragment：UNP RESIDUES 258-486
|
Mutation：E281A, E354A | OMK (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；0.1M Bis-Tris pH 6.5, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 1.90 Å R-free 0.245 |
| 3OOF Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid Deposited 2010-08-31 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：UNP RESIDUES 258-486
|
Mutation：E281A, E354A | OOF 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；0.1M Bis-Tris pH 5.5, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.29 Å R-free 0.255 |
| 3OOF Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid Deposited 2010-08-31 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
Fragment：UNP RESIDUES 258-486
|
Mutation：E281A, E354A | OOF 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；0.1M Bis-Tris pH 5.5, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.29 Å R-free 0.255 |
| 3OOK Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid Deposited 2010-08-31 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：UNP RESIDUES 258-486
|
Mutation：E281A, E354A | OOK 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；0.1M Bis-Tris pH 6.5, 20% PEG 5000, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.29 Å R-free 0.271 |
| 3OOK Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid Deposited 2010-08-31 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
Fragment：UNP RESIDUES 258-486
|
Mutation：E281A, E354A | OOK 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；0.1M Bis-Tris pH 6.5, 20% PEG 5000, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.29 Å R-free 0.271 |
| 3RUT FXR with SRC1 and GSK359 Deposited 2011-05-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：ligand binding domain (UNP residues 258-486)
|
Not recorded | SO4 SULFATE ION × 2 59G 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
HANGING DROP；pH 6.5；298 K；25% PEG3350, 0.2 M lithium sulfate, 0.1 M Bis-Tris, pH 6.5, HANGING DROP, temperature 298K
|
Resolution 3.00 Å R-free 0.266 |
| 3RUU FXR with SRC1 and GSK237 Deposited 2011-05-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：ligand binding domain (UNP residues 258-486)
|
Not recorded | SO4 SULFATE ION × 2 37G 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
HANGING DROP；pH 6.5；298 K；25% PEG3350, 0.2 M lithium sulfate, 0.1 M Bis-Tris, pH 6.5, HANGING DROP, temperature 298K
|
Resolution 2.50 Å R-free 0.253 |
| 3RVF FXR with SRC1 and GSK2034 Deposited 2011-05-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
257–486（230 aa）
Fragment：ligand binding domain (UNP residues 257-486)
|
Not recorded | SO4 SULFATE ION × 1 034 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
HANGING DROP；pH 6.5；298 K；25% PEG3350, 0.2 M lithium sulfate, 0.1 M Bis-Tris, pH 6.5, HANGING DROP, temperature 298K
|
Resolution 3.10 Å R-free 0.290 |
| 4OIV Structural basis for small molecule NDB as a selective antagonist of FXR Deposited 2014-01-20 | 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
258–483（226 aa）
Fragment：UNP RESIDUES 258-483
Chain B
258–483（226 aa）
Fragment：UNP RESIDUES 258-483
|
Mutation：C436E, C470E Mutation：C436E, C470E | XX9 N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；277 K；16-26% polyethylene glycol 2000 MME, 0.2M NaCl, 0.1M MES, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.70 Å R-free 0.239 |
| 4QE8 FXR with DM175 and NCoA-2 peptide Deposited 2014-05-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：unp residues 258-486
|
Not recorded | 31D 4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；300 mM MgCl2, 100 mM Bis-Tris, 15-20% PEG 3350, pH 7, VAPOR DIFFUSION, temperature 277K
|
Resolution 2.62 Å R-free 0.273 |
| 4QE8 FXR with DM175 and NCoA-2 peptide Deposited 2014-05-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
258–486（229 aa）
Fragment：unp residues 258-486
|
Not recorded | 31D 4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid × 1 EDO 1,2-ETHANEDIOL × 3 MRD (4R)-2-METHYLPENTANE-2,4-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；300 mM MgCl2, 100 mM Bis-Tris, 15-20% PEG 3350, pH 7, VAPOR DIFFUSION, temperature 277K
|
Resolution 2.62 Å R-free 0.273 |
| 4WVD Identification of a novel FXR ligand that regulates metabolism Deposited 2014-11-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
244–454（211 aa）
Fragment：Ligand Binding Domain, UNP residues 244-454
|
Not recorded | FMT FORMIC ACID × 4 IVM (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293.15 K；50mM HEPES pH7.0, 3.5M sodium formate
|
Resolution 2.90 Å R-free 0.302 |
| 4WVD Identification of a novel FXR ligand that regulates metabolism Deposited 2014-11-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
244–454（211 aa）
Fragment：Ligand Binding Domain, UNP residues 244-454
|
Not recorded | FMT FORMIC ACID × 4 IVM (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293.15 K；50mM HEPES pH7.0, 3.5M sodium formate
|
Resolution 2.90 Å R-free 0.302 |
| 5IAW Novel natural FXR modulator with a unique binding mode Deposited 2016-02-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
259–486（228 aa）
Fragment：UNP residues 259-486
|
Not recorded | T73 (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293.15 K；0.2M sodium chloride, 0.1M HEPES pH 7.5, 25% w/v polyethylene glycol 3350
|
Resolution 2.58 Å R-free 0.249 |
| 5IAW Novel natural FXR modulator with a unique binding mode Deposited 2016-02-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
259–486（228 aa）
Fragment：UNP residues 259-486
|
Not recorded | T73 (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293.15 K；0.2M sodium chloride, 0.1M HEPES pH 7.5, 25% w/v polyethylene glycol 3350
|
Resolution 2.58 Å R-free 0.249 |
| 5ICK A unique binding model of FXR LBD with feroline Deposited 2016-02-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：UNP residues 258-486
|
Not recorded | FEZ (1S,2S,3Z,5S,8Z)-5-hydroxy-5,9-dimethyl-2-(propan-2-yl)cyclodeca-3,8-dien-1-yl 4-hydroxybenzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；20% polyethylene glycol 3350 and 0.2 M ammonia acetate
|
Resolution 2.47 Å R-free 0.277 |
| 5ICK A unique binding model of FXR LBD with feroline Deposited 2016-02-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
258–486（229 aa）
Fragment：UNP residues 258-486
|
Not recorded | FEZ (1S,2S,3Z,5S,8Z)-5-hydroxy-5,9-dimethyl-2-(propan-2-yl)cyclodeca-3,8-dien-1-yl 4-hydroxybenzoate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；20% polyethylene glycol 3350 and 0.2 M ammonia acetate
|
Resolution 2.47 Å R-free 0.277 |
| 5Q0I Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：UNP residues 258-486
|
Not recorded | 0X0 2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.70 Å R-free 0.226 |
| 5Q0J Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：UNP residues 258-486
|
Not recorded | 9KV (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.2 M Na Chloride, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 2.00 Å R-free 0.247 |
| 5Q0J Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
Fragment：UNP residues 258-486
|
Not recorded | 9KV (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.2 M Na Chloride, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 2.00 Å R-free 0.247 |
| 5Q0K Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：UNP residues 258-486
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 7.5；298 K；0.2M MgCl2, 0.1M HEPES pH 7.5, 25%PEG3350
|
Resolution 1.80 Å R-free 0.271 |
| 5Q0L Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 9KY (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 2.50 Å R-free 0.263 |
| 5Q0L Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 9KY (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 2.50 Å R-free 0.263 |
| 5Q0M Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9L1 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 7.5；298 K；0.1 M HEPES pH 7.5, 1.4 M Sodium Citrate
|
Resolution 2.20 Å R-free 0.262 |
| 5Q0N Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9L4 3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 7.5；298 K；0.2 M Mg Chloride, 0.1 M HEPES pH 7.5, 25% w/v PEG 3350
|
Resolution 2.40 Å R-free 0.226 |
| 5Q0N Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9L4 3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 7.5；298 K；0.2 M Mg Chloride, 0.1 M HEPES pH 7.5, 25% w/v PEG 3350
|
Resolution 2.40 Å R-free 0.226 |
| 5Q0O Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | CL CHLORIDE ION × 1 9L7 (2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.2M NaCl, 0.1M Bis-Tris pH 6.5, 25% PEG3350
|
Resolution 1.90 Å R-free 0.222 |
| 5Q0O Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9L7 (2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.2M NaCl, 0.1M Bis-Tris pH 6.5, 25% PEG3350
|
Resolution 1.90 Å R-free 0.222 |
| 5Q0P Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9LA 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 5.5；298 K；0.1M Bis-Tris pH 5.5, 2M Ammonium Sulfate
|
Resolution 1.80 Å R-free 0.254 |
| 5Q0P Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9LA 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 5.5；298 K；0.1M Bis-Tris pH 5.5, 2M Ammonium Sulfate
|
Resolution 1.80 Å R-free 0.254 |
| 5Q0Q Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9LD ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 7.5；298 K；0.1 M HEPES pH 7.5, 2.0 M Ammonium Sulfate
|
Resolution 2.60 Å R-free 0.295 |
| 5Q0Q Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9LD ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 7.5；298 K；0.1 M HEPES pH 7.5, 2.0 M Ammonium Sulfate
|
Resolution 2.60 Å R-free 0.295 |
| 5Q0R Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9LG N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.2 M Mg Chloride, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.91 Å R-free 0.244 |
| 5Q0S Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9LJ (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 28% w/v PEG MME 2000
|
Resolution 2.50 Å R-free 0.260 |
| 5Q0S Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9LJ (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 28% w/v PEG MME 2000
|
Resolution 2.50 Å R-free 0.260 |
| 5Q0T Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9LM 2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 7；298 K；3.5 M Sodium Formate pH 7.0
|
Resolution 2.14 Å R-free 0.259 |
| 5Q0U Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9LP trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 28% w/v PEG MME 2000
|
Resolution 1.90 Å R-free 0.218 |
| 5Q0U Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9LP trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 28% w/v PEG MME 2000
|
Resolution 1.90 Å R-free 0.218 |
| 5Q0V Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9LS (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.87 Å R-free 0.238 |
| 5Q0V Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9LS (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.87 Å R-free 0.238 |
| 5Q0W Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9LV 4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 8.5；298 K；0.2M MgCl2, 0.1M Tris pH 8.5, 25%PEG3350
|
Resolution 1.90 Å R-free 0.254 |
| 5Q0X Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 643 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.2 M Mg Chloride, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 2.26 Å R-free 0.233 |
| 5Q0Y Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9LY (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；298 K；25% w/v PEG 1500
|
Resolution 2.20 Å R-free 0.220 |
| 5Q0Y Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9LY (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；298 K；25% w/v PEG 1500
|
Resolution 2.20 Å R-free 0.220 |
| 5Q0Z Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9M1 ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6；298 K；0.1 M Bis-Tris pH 6.0, 20% w/v PEG 3350
|
Resolution 2.26 Å R-free 0.258 |
| 5Q0Z Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9M1 ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6；298 K；0.1 M Bis-Tris pH 6.0, 20% w/v PEG 3350
|
Resolution 2.26 Å R-free 0.258 |
| 5Q10 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9M4 N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 8.5；298 K；0.2M MgCl2, 0.1M Tris pH 8.5, 25%PEG3350
|
Resolution 2.20 Å R-free 0.243 |
| 5Q11 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9M7 N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1M Bis-Tris pH 6.5, 2M Ammonium Sulfate
|
Resolution 2.20 Å R-free 0.223 |
| 5Q12 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9MA 2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 8.5；298 K；0.2 M Li Sulfate, 0.1 M Tris pH 8.5, 25% w/v PEG 3350
|
Resolution 2.00 Å R-free 0.233 |
| 5Q13 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9MD (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.90 Å R-free 0.226 |
| 5Q13 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9MD (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.90 Å R-free 0.226 |
| 5Q14 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9MM 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.2 M Ammonium Acetate, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.85 Å R-free 0.247 |
| 5Q14 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9MM 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.2 M Ammonium Acetate, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.85 Å R-free 0.247 |
| 5Q15 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9MP (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 3.5；298 K；0.1 M Citric Acid pH 3.5, 3.0 M Sodium Chloride
|
Resolution 1.90 Å R-free 0.255 |
| 5Q15 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9MP (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 3.5；298 K；0.1 M Citric Acid pH 3.5, 3.0 M Sodium Chloride
|
Resolution 1.90 Å R-free 0.255 |
| 5Q16 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9MS (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 28% w/v PEG MME 2000
|
Resolution 2.00 Å R-free 0.284 |
| 5Q16 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9MS (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 28% w/v PEG MME 2000
|
Resolution 2.00 Å R-free 0.284 |
| 5Q17 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9MV 4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；298 K；25% w/v PEG 1500
|
Resolution 2.10 Å R-free 0.267 |
| 5Q18 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9MY (2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.90 Å R-free 0.240 |
| 5Q18 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9MY (2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.90 Å R-free 0.240 |
| 5Q19 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9N1 (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 24% w/v PEG 3350
|
Resolution 1.98 Å R-free 0.237 |
| 5Q19 Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9N1 (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 24% w/v PEG 3350
|
Resolution 1.98 Å R-free 0.237 |
| 5Q1A Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9N4 (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 20% w/v PEG MME 5000
|
Resolution 2.00 Å R-free 0.235 |
| 5Q1A Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9N4 (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 20% w/v PEG MME 5000
|
Resolution 2.00 Å R-free 0.235 |
| 5Q1B Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9N7 4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 28% w/v PEG MME 2000
|
Resolution 2.30 Å R-free 0.236 |
| 5Q1B Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9N7 4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 28% w/v PEG MME 2000
|
Resolution 2.30 Å R-free 0.236 |
| 5Q1C Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9NA (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 7.5；298 K；0.2 M Ammonium Sulfate, 0.1 M HEPES pH 7.5, 25% w/v PEG 3350
|
Resolution 2.30 Å R-free 0.264 |
| 5Q1C Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9NA (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 7.5；298 K；0.2 M Ammonium Sulfate, 0.1 M HEPES pH 7.5, 25% w/v PEG 3350
|
Resolution 2.30 Å R-free 0.264 |
| 5Q1D Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9ND (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.2 M Na Chloride, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.89 Å R-free 0.244 |
| 5Q1D Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9ND (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.2 M Na Chloride, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.89 Å R-free 0.244 |
| 5Q1E Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9NG 5-bromo-1-{[4-(1H-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 7.5；298 K；0.2M MgCl2, 0.1M HEPES pH 7.5, 25%PEG3350
|
Resolution 1.85 Å R-free 0.223 |
| 5Q1F Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9NJ trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 2.30 Å R-free 0.245 |
| 5Q1F Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9NJ trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 2.30 Å R-free 0.245 |
| 5Q1G Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9NM (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.1M Bis-Tris pH 6.5, 2M Ammonium Sulfate
|
Resolution 2.00 Å R-free 0.254 |
| 5Q1H Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9NP (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 5.5；298 K；0.1 M BIS-TRIS pH 5.5, 25%PEG3350
|
Resolution 2.20 Å R-free 0.218 |
| 5Q1H Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | 9NP (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 5.5；298 K；0.1 M BIS-TRIS pH 5.5, 25%PEG3350
|
Resolution 2.20 Å R-free 0.218 |
| 5Q1H Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
258–486（229 aa）
|
Not recorded | 9NP (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 5.5；298 K；0.1 M BIS-TRIS pH 5.5, 25%PEG3350
|
Resolution 2.20 Å R-free 0.218 |
| 5Q1H Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
258–486（229 aa）
|
Not recorded | 9NP (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 5.5；298 K；0.1 M BIS-TRIS pH 5.5, 25%PEG3350
|
Resolution 2.20 Å R-free 0.218 |
| 5Q1I Ligand binding to FARNESOID-X-RECEPTOR Deposited 2017-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 9O1 3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
evaporation, hanging drop；pH 6.5；298 K；0.2 M Mg Chloride, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350
|
Resolution 1.95 Å R-free 0.225 |
| 5WZX Structural basis for a pentacyclic oleanane-type triterpenoid as a ligand of FXR Deposited 2017-01-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–485（228 aa）
Fragment：UNP residues 258-485
|
Not recorded | 7VX (4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid × 1 BU3 (R,R)-2,3-BUTANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.1 M HEPES, 10% w/v Polyethylene glycol 6000, 5% v/v (+/-)-2-Methyl-2,4-pentanediol
|
Resolution 2.95 Å R-free 0.263 |
| 5WZX Structural basis for a pentacyclic oleanane-type triterpenoid as a ligand of FXR Deposited 2017-01-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
258–485（228 aa）
Fragment：UNP residues 258-485
|
Not recorded | 7VX (4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.1 M HEPES, 10% w/v Polyethylene glycol 6000, 5% v/v (+/-)-2-Methyl-2,4-pentanediol
|
Resolution 2.95 Å R-free 0.263 |
| 5Y1J Crystal structure of human FXR in complex with a functional drug ligand Deposited 2017-07-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
244–471（228 aa）
Fragment：UNP residues 244-471
|
Not recorded | D5H 2-[[2-fluoranyl-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.1M MgSO4, 25% w/v polyethylene glycol 8000
|
Resolution 2.00 Å R-free 0.238 |
| 5Y44 A novel moderator XD4 for bile acid receptor Deposited 2017-08-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
248–475（228 aa）
Fragment：UNP residues 258-485
|
Not recorded | XD4 [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-azanyl-3-methyl-benzoate × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.1M Magnesium sulfate,
25% w/v polyethylene glycol 8000
|
Resolution 2.35 Å R-free 0.271 |
| 5Y49 A moderator XD22 binding to bile acid receptor Deposited 2017-08-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
255–481（227 aa）
Fragment：UNP residues 255-481
|
Not recorded | XD5 [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 4-azanylbenzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.1M Magnesium sulfate, 12% w/v polyethylene glycol 8000
|
Resolution 2.40 Å R-free 0.253 |
| 5Y49 A moderator XD22 binding to bile acid receptor Deposited 2017-08-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
255–481（227 aa）
Fragment：UNP residues 255-481
|
Not recorded | XD5 [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 4-azanylbenzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；0.1M Magnesium sulfate, 12% w/v polyethylene glycol 8000
|
Resolution 2.40 Å R-free 0.253 |
| 5YXB A ligand binding to FXR Deposited 2017-12-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 93O 2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；297 K；200mM NaSCN, 25% (W/V) PEG 600
|
Resolution 2.95 Å R-free 0.282 |
| 5YXD A ligand F binding to FXR Deposited 2017-12-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 93R ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2M Magnesium chloride hexahydrate, 0.1M Tris pH 8.5, 25% w/v Polyethylene glycol 3350
|
Resolution 2.98 Å R-free 0.268 |
| 5YXJ FXR ligand binding domain Deposited 2017-12-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | 93U 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2M Lithium sulfate monohydrate, 0.1M Tris pH 8.5, 25% w/v Polyethylene glycol 3350
|
Resolution 2.62 Å R-free 0.248 |
| 5YXJ FXR ligand binding domain Deposited 2017-12-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
258–486（229 aa）
|
Not recorded | 93U 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2M Lithium sulfate monohydrate, 0.1M Tris pH 8.5, 25% w/v Polyethylene glycol 3350
|
Resolution 2.62 Å R-free 0.248 |
| 5YXL A ligand M binding to FXR Deposited 2017-12-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | NIW 2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；2% v/v Tacsimate pH 7.0, 0.1M HEPES pH 7.5, 20% w/v Polyethylene glycol 3350
|
Resolution 2.24 Å R-free 0.223 |
| 5YXL A ligand M binding to FXR Deposited 2017-12-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–486（229 aa）
|
Not recorded | NIW 2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；2% v/v Tacsimate pH 7.0, 0.1M HEPES pH 7.5, 20% w/v Polyethylene glycol 3350
|
Resolution 2.24 Å R-free 0.223 |
| 5Z12 A structure of FXR/RXR Deposited 2017-12-23 | 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
259–486（228 aa）
Fragment：UNP residues 259-486
|
Mutation：C480Q | 33Y 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate × 1 9CR (9cis)-retinoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；4% v/v Tacsimate pH 8.0, 12% w/v Polyethylene glycol 3,350
|
Resolution 2.75 Å R-free 0.290 |
| 5Z12 A structure of FXR/RXR Deposited 2017-12-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
259–486（228 aa）
Fragment：UNP residues 259-486
|
Mutation：C480Q | 33Y 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate × 1 9CR (9cis)-retinoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；4% v/v Tacsimate pH 8.0, 12% w/v Polyethylene glycol 3,350
|
Resolution 2.75 Å R-free 0.290 |
| 6A5W FXR-LBD with HNC143 and SRC1 Deposited 2018-06-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–485（228 aa）
Fragment：ligand binding domain
|
Mutation：C432E, C466E | 9R0 2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；293 K；0.1 M Sodium citrate tribasic dihydrate , 2% v/v Tacsimate pH 5.0, 16% w/v Polyethylene glycol 3,350
|
Resolution 2.88 Å R-free 0.262 |
| 6A5W FXR-LBD with HNC143 and SRC1 Deposited 2018-06-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
258–485（228 aa）
Fragment：ligand binding domain
|
Mutation：C432E, C466E | 9R0 2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；293 K；0.1 M Sodium citrate tribasic dihydrate , 2% v/v Tacsimate pH 5.0, 16% w/v Polyethylene glycol 3,350
|
Resolution 2.88 Å R-free 0.262 |
| 6A5X FXR-LBD with HNC180 and SRC1 Deposited 2018-06-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
Fragment：ligand binding domain
|
Mutation：C432E, C466E | SO4 SULFATE ION × 5 9R3 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.2；293 K；2.0 M Ammonium sulfate
|
Resolution 2.60 Å R-free 0.251 |
| 6A5Y Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC143 and 9cRA and SRC1 Deposited 2018-06-25 | 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
258–485（228 aa）
Fragment：ligand binding domain
|
Mutation：C432E, C466E | 9R0 2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid × 1 SO4 SULFATE ION × 2 9CR (9cis)-retinoic acid × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；293 K；0.2M Ammonium sulfate , 0.1M tri-sodium citrate,25%PEG 4000
|
Resolution 2.10 Å R-free 0.241 |
| 6A5Z Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC180 and 9cRA and SRC1 Deposited 2018-06-25 | 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
258–486（229 aa）
Fragment：ligand binding domain
|
Mutation：C432E, C466E | 9R3 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid × 1 9CR (9cis)-retinoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；0.2 M Ammonium iodide, 20% w/v Polyethylene glycol 3,350
|
Resolution 2.95 Å R-free 0.282 |
| 6A5Z Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC180 and 9cRA and SRC1 Deposited 2018-06-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain H
258–486（229 aa）
Fragment：ligand binding domain
|
Mutation：C432E, C466E | 9R3 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid × 1 9CR (9cis)-retinoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；0.2 M Ammonium iodide, 20% w/v Polyethylene glycol 3,350
|
Resolution 2.95 Å R-free 0.282 |
| 6A60 Crystal structure of human FXR/RXR-LBD heterodimer bound to GW4064 and 9cRA and SRC1 Deposited 2018-06-25 | 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
258–486（229 aa）
Fragment：ligand binding domain
|
Mutation：C432E, C466E | 064 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid × 1 9CR (9cis)-retinoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；0.1 M Sodium acetate trihydrate, 12% PEG3350
|
Resolution 3.05 Å R-free 0.288 |
| 6HL0 Crystal Structure of Farnesoid X receptor (FXR) with bound NCoA-2 peptide Deposited 2018-09-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
248–476（229 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；50 mM Ca(CH3COO)2, 10 mM DTT, 25-30% PEG 3350, 100 mM Tris
|
Resolution 1.66 Å R-free 0.246 |
| 6HL1 Crystal Structure of Farnesoid X receptor (FXR) with bound NCoA-2 peptide and CDCA Deposited 2018-09-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
248–476（229 aa）
|
Not recorded | JN3 CHENODEOXYCHOLIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；50 mM Ca(CH3COO)2, 10 mM DTT, 25-30% PEG 3350, 100 mM Tris
|
Resolution 1.60 Å R-free 0.246 |
| 6ITM Crystal structure of FXR in complex with agonist XJ034 Deposited 2018-11-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
257–486（230 aa）
|
Mutation：E281A, E354A | AWL 1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；0.2M Ammonium acetate, 0.1M Bis-Tris pH 6.5, 25% w/v Polyethylene glycol 3350
|
Resolution 2.50 Å R-free 0.242 |
| 6ITM Crystal structure of FXR in complex with agonist XJ034 Deposited 2018-11-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
257–486（230 aa）
|
Mutation：E281A, E354A | AWL 1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；0.2M Ammonium acetate, 0.1M Bis-Tris pH 6.5, 25% w/v Polyethylene glycol 3350
|
Resolution 2.50 Å R-free 0.242 |
| 7D42 Structural basis of tropifexor as a potent and selective agonist for farnesoid X receptor Deposited 2020-09-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–484（227 aa）
|
Not recorded | GWF Tropifexor × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；100mM Sodium acetate pH 4.7, 2.3-2.6M Sodium formate
|
Resolution 2.70 Å R-free 0.269 |
| 7TRB CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE Deposited 2022-01-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–486（229 aa）
|
Not recorded | IUS (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；28.5% PEG2000MME 0.1M NaAc trihydrate 0.1M MES pH 6.5 10mM BME
|
Resolution 2.15 Å R-free 0.256 |
| 7TRB CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE Deposited 2022-01-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
258–486（229 aa）
|
Not recorded | IUS (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；28.5% PEG2000MME 0.1M NaAc trihydrate 0.1M MES pH 6.5 10mM BME
|
Resolution 2.15 Å R-free 0.256 |
| 7VUE Structural insight of the molecular mechanism of cilofexor bound to FXR Deposited 2021-11-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
259–484（226 aa）
|
Not recorded | 811 2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；100mM sodium acetate pH 4.7, and 2.4-2.6M sodium formate
|
Resolution 2.60 Å R-free 0.269 |
| 8HBM Structural basis of the farnesoid X receptor/retinoid X receptor heterodimer on inverted repeat DNA Deposited 2022-10-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric |
Chain B
127–227（101 aa）
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；100mM BTP pH 6.7, 10mM MgCl2, 50mM MgSO4, 50mM Li2SO4, 5mM DTT, 16% PEG 3350
|
Resolution 3.30 Å R-free 0.301 |
| 8HBM Structural basis of the farnesoid X receptor/retinoid X receptor heterodimer on inverted repeat DNA Deposited 2022-10-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein–DNA Heteromer；Protein × 2 PDB declaration: tetrameric |
Chain F
127–227（101 aa）
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；100mM BTP pH 6.7, 10mM MgCl2, 50mM MgSO4, 50mM Li2SO4, 5mM DTT, 16% PEG 3350
|
Resolution 3.30 Å R-free 0.301 |
| 8HD3 Farnesoid X Receptor Agonists_FXR fused with a HD3 peptide Deposited 2022-11-03 | 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
257–485（229 aa）
|
Mutation：E45A, E118A | XAW [(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50mM HEPES pH7.0, 3.5M sodium formate
|
Resolution 2.29 Å R-free 0.251 |
| 8HD3 Farnesoid X Receptor Agonists_FXR fused with a HD3 peptide Deposited 2022-11-03 | 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
257–485（229 aa）
|
Mutation：E45A, E118A | XAW [(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；50mM HEPES pH7.0, 3.5M sodium formate
|
Resolution 2.29 Å R-free 0.251 |
| 9H65 Steroidal Selective Modulators of FXR with Therapeutic Potential Deposited 2024-10-23 | 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
258–486（229 aa）
Chain B
258–486（229 aa）
|
Mutation：E277A, E350A Mutation：E277A, E350A | RJC 1-[(3R)-3-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoranyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3-(phenylsulfonyl)urea × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；0.1M HEPES, 0.1M magnesium chloride hexahydrate, 20% PEG 6000, 10% ethylene glycol
|
Resolution 3.10 Å R-free 0.323 |
| 9H66 Steroidal Selective Modulators of FXR with Therapeutic Potential Deposited 2024-10-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain A
258–486（229 aa）
Chain B
258–486（229 aa）
|
Mutation：E277A, E350A Mutation：E277A, E350A | R3U (4~{R})-4-[(3~{R},4~{R},5~{S},6~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-6-ethyl-4-fluoranyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-~{N}-[4-(trifluoromethyloxy)phenyl]sulfonyl-pentanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.2；295 K；0.1M sodium phosphate dibasic, 0.2M lithium sulphate pH4.2, 20% PEG2000 MME
|
Resolution 2.60 Å R-free 0.312 |
| 9H66 Steroidal Selective Modulators of FXR with Therapeutic Potential Deposited 2024-10-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
258–486（229 aa）
Chain D
258–486（229 aa）
|
Mutation：E277A, E350A Mutation：E277A, E350A | R3U (4~{R})-4-[(3~{R},4~{R},5~{S},6~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-6-ethyl-4-fluoranyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-~{N}-[4-(trifluoromethyloxy)phenyl]sulfonyl-pentanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.2；295 K；0.1M sodium phosphate dibasic, 0.2M lithium sulphate pH4.2, 20% PEG2000 MME
|
Resolution 2.60 Å R-free 0.312 |
| 9H66 Steroidal Selective Modulators of FXR with Therapeutic Potential Deposited 2024-10-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
258–486（229 aa）
|
Mutation：E277A, E350A | R3U (4~{R})-4-[(3~{R},4~{R},5~{S},6~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-6-ethyl-4-fluoranyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-~{N}-[4-(trifluoromethyloxy)phenyl]sulfonyl-pentanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.2；295 K；0.1M sodium phosphate dibasic, 0.2M lithium sulphate pH4.2, 20% PEG2000 MME
|
Resolution 2.60 Å R-free 0.312 |
| 9LQ3 Crystal structure of Linafexor-FXR complex Deposited 2025-01-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
258–485（228 aa）
|
Not recorded | A1ELK Linafexor × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；0.2 M Sodium malonate pH 7.0, 20% Polyethylene glycol 3,350
|
Resolution 2.80 Å R-free 0.293 |
| 9VBQ Crystal structure of FXR in complex with agonist XJ02862-S2 Deposited 2025-06-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
257–486（230 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.30 Å R-free 0.244 |
| 9VBR Farnesoid X Receptor Agonists_FXR fused with a HD3 peptide Deposited 2025-06-04 | 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
257–485（229 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.251 |
| 9VBR Farnesoid X Receptor Agonists_FXR fused with a HD3 peptide Deposited 2025-06-04 | 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
257–485（229 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.251 |
86 other PDB entries and 135 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | NR1H4_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 5–233； UniProt 258–486 Author chain C； PDBConstruct 5–233； UniProt 258–486 |
