5G42
 
 | | Ligand complex of RORg LBD | | Descriptor: | 5-chloranyl-2,3-dihydroindole-1-carboxamide, NUCLEAR RECEPTOR ROR-GAMMA, RORG, ... | | Authors: | Xue, Y, Guo, H, Hillertz, P. | | Deposit date: | 2016-05-04 | | Release date: | 2016-08-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.
Chemmedchem, 11, 2016
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3L0L
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5MWY
 | | The structure of MR in complex with eplerenone. | | Descriptor: | Mineralocorticoid receptor, NCOA1, eplerenone | | Authors: | Edman, K, Aagaard, A, Backstrom, S. | | Deposit date: | 2017-01-20 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion.
PLoS ONE, 13, 2018
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5G46
 | | Ligand complex of RORg LBD | | Descriptor: | 2-ETHYL-4(1H)-QUINOLINONE, NUCLEAR RECEPTOR ROR-GAMMA, RORG, ... | | Authors: | Xue, Y, Guo, H, Hillertz, P. | | Deposit date: | 2016-05-04 | | Release date: | 2016-08-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.
Chemmedchem, 11, 2016
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6TLQ
 | | ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand Glenmark | | Descriptor: | 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid, CHOLESTEROL, GLYCEROL, ... | | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2019-12-03 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.761 Å) | | Cite: | Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5M96
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5C4T
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7W3P
 | | Crystal structure of RORgamma in complex with natural inverse agonist | | Descriptor: | (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol, Nuclear receptor ROR-gamma, Peptide from Nuclear receptor coactivator 2 | | Authors: | Tian, S.Y, Li, Y. | | Deposit date: | 2021-11-25 | | Release date: | 2022-12-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structure of RORgamma in complex with natural inverse agonist
To Be Published
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7BQ0
 | | X-ray structure of human PPARalpha ligand binding domain-fenofibric acid-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.771 Å) | | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
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6T4J
 | | ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand FM26 | | Descriptor: | 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid, GLYCEROL, Nuclear receptor ROR-gamma, ... | | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2019-10-14 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
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2P54
 | | a crystal structure of PPAR alpha bound with SRC1 peptide and GW735 | | Descriptor: | 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha | | Authors: | Xu, R.X, Xu, H.E, Sierra, M.L, Montana, V.G, Lambert, M.H, Pianetti, P.M. | | Deposit date: | 2007-03-14 | | Release date: | 2007-04-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Substituted 2-[(4-Aminomethyl)phenoxy]-2-methylpropionic Acid PPAR Agonists. 1.Discovery of a Novel Series of Potent HDLc Raising Agents.
J.Med.Chem., 50, 2007
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6L6K
 | | Crystal structure of dimeric RXRalpha-LBD complexed with partial agonist CBt-PMN and SRC1 | | Descriptor: | 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid, CALCIUM ION, Nuclear receptor coactivator 1, ... | | Authors: | Shimizu, K, Numoto, N, Nakano, S, Makishima, M, Kakuta, H, Ito, N. | | Deposit date: | 2019-10-29 | | Release date: | 2020-11-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of dimeric RXRalpha-LBD complexed with partial agonist CBt-PMN and SRC1
To Be Published
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4MGA
 | | Crystal structure of hERa-LBD (Y537S) in complex with 4-tert-octylphenol | | Descriptor: | 4-(2,4,4-trimethylpentan-2-yl)phenol, Estrogen receptor, Nuclear receptor coactivator 1 | | Authors: | Delfosse, V, Grimaldi, M, Bourguet, W. | | Deposit date: | 2013-08-28 | | Release date: | 2014-09-03 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and functional profiling of environmental ligands for estrogen receptors.
Environ.Health Perspect., 122, 2014
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5Q0P
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}benzoic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0K
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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3KMR
 | | Crystal structure of RARalpha ligand binding domain in complex with an agonist ligand (Am580) and a coactivator fragment | | Descriptor: | 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid, Nuclear receptor coactivator 1, Retinoic acid receptor alpha | | Authors: | Bourguet, W, Teyssier, C. | | Deposit date: | 2009-11-11 | | Release date: | 2010-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A unique secondary-structure switch controls constitutive gene repression by retinoic acid receptor.
Nat.Struct.Mol.Biol., 17, 2010
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6FZU
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6GG8
 | | Mineralocorticoid receptor in complex with (s)-13 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Mineralocorticoid receptor, Nuclear receptor coactivator 1, ... | | Authors: | Edman, K, Aagaard, A, Tangefjord, S. | | Deposit date: | 2018-05-03 | | Release date: | 2019-01-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.
J.Med.Chem., 62, 2019
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5MWP
 | | The structure of MR in complex with AZD9977. | | Descriptor: | 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide, Mineralocorticoid receptor, NCOA1 peptide | | Authors: | Edman, K, Aagaard, A, Backstrom, S. | | Deposit date: | 2017-01-19 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion.
PLoS ONE, 13, 2018
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5NIB
 | | Ligand complex of RORg LBD | | Descriptor: | DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, SODIUM ION, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2017-03-23 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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5L7H
 | | MCR IN COMPLEX WITH ligand | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione, Mineralocorticoid receptor, ... | | Authors: | Xue, Y, Aagaard, A, Backstrom, S, Edman, K. | | Deposit date: | 2016-06-03 | | Release date: | 2016-12-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
ChemMedChem, 12, 2017
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6ESN
 | | Ligand complex of RORg LBD | | Descriptor: | (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Nuclear receptor ROR-gamma, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2017-10-23 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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6R7J
 | | Ligand complex of RORg LBD | | Descriptor: | (2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2019-03-29 | | Release date: | 2019-07-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2.
Acs Med.Chem.Lett., 10, 2019
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7NP6
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM257 | | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2021-02-26 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
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6T4I
 | | ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand MRL871 | | Descriptor: | 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid, CHOLESTEROL, GLYCEROL, ... | | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2019-10-14 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
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