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3fli

Discovery of XL335, a Highly Potent, Selective and Orally-Active Agonist of the Farnesoid X Receptor (FXR)

Method: X-RAY DIFFRACTION Dmax: 58.3 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Bile acid receptor

Homo sapiens

UniProt Q96RI1

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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 258–486 Fragment：Ligand Binding Domain 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

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 3FLI 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 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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
3GD2 isoxazole ligand bound to farnesoid X receptor (FXR) Deposited 2009-02-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 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 oligomeric state 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 oligomeric state 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain 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
3OMM 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-fluorobenzoic acid Deposited 2010-08-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 258–486（229 aa） Fragment：UNP RESIDUES 258-486
Mutation：E281A, E354A 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
3OMM 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-fluorobenzoic acid Deposited 2010-08-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 258–486（229 aa） Fragment：UNP RESIDUES 258-486
Mutation：E281A, E354A 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
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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 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 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 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 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 136 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 3–231； UniProt 258–486

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 3fli

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 3fli
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2. Structure Basics 2. Structure Basics

Entry ID entry_id3fli
Deposition date deposition_date2008-12-18
Structure title titleDiscovery of XL335, a Highly Potent, Selective and Orally-Active Agonist of the Farnesoid X Receptor (FXR)
Keywords keywords;FXR, BAR, NR1H4, BILE ACID RECEPTOR, NUCLEAR RECEPTOR, LIGAND-BINDING DOMAIN, ALPHA-HELICAL SANDWICH, TRANSCRIPTIONAL REGULATOR, DNA-BINDING, METAL-BINDING, NUCLEUS, REPRESSOR, TRANSCRIPTION, Activator, Alternative splicing, Receptor, Transcription regulation, Zinc, Zinc-finger ;; TRANSCRIPTION
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier18.81 Å
Radius of gyration Rg (electron density) rg_electron17.55 Å
Forward intensity I(0) i011539100.00
Molecular weight molecular_weight25998.0 kDa
Excluded volume excluded_volume32862 ų
Envelope volume envelope_volume37378 ų
Hydration-shell volume shell_volume17843 ų
Envelope diameter envelope_diameter58.8 Å
Shell Rg shell_rg23.65 Å
Envelope Rg envelope_rg17.78 Å
Shape Rg shape_rg17.54 Å
Total Rg total_rg18.53 Å
Total atoms total_atoms1829
Residues n_residues221
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax58.3 Å
Rg (real space) rg_real18.70 Å
Rg uncertainty (real space) rg_real_error0.31 Å
I(0) (real space) i0_real1.1540e+07
I(0) uncertainty (real space) i0_real_error1.3420e+05
Rg (reciprocal space) rg_reciprocal18.72 Å
I(0) (reciprocal space) i0_reciprocal11540000.0000
Solution quality estimate total_estimate0.8963
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary57.5 Å
Skewness Skewness skewness0.181
Kurtosis Kurtosis kurtosis-0.387
Angular range angular_range— – 0.4250 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha2531000.0000
Real-space data points n_real_points74
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.900; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.990; Smooth: 0.957
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd3flia_
Class classa — All alpha proteins
Fold Fold folda.123 — Nuclear receptor ligand-binding domain
Superfamily Superfamily superfamilya.123.1 — Nuclear receptor ligand-binding domain
Family Family familya.123.1.1 — Nuclear receptor ligand-binding domain

CATH v4.4 (1 domains)

Domain ID domain_id3fliA00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology565 — Retinoid X Receptor
Homologous superfamily homologous superfamily10 — Retinoid X Receptor
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8. Citations (1)

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9. Files and Curves (10)