8XU5
 
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8VKZ
 | | Crystal structure of Glucocorticoid Receptor in complex with an inhibitor | | Descriptor: | (4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, Glucocorticoid receptor, Nuclear receptor coactivator 2 | | Authors: | Judge, R.A, Hobson, A.D. | | Deposit date: | 2024-01-10 | | Release date: | 2024-01-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.133 Å) | | Cite: | Minimising the payload solvent exposed hydrophobic surface area optimises the antibody-drug conjugate properties.
Rsc Med Chem, 15, 2024
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8WUY
 | | Crystal Structure of TR3 LBD in complex with para-positioned 3,4,5-trisubstituted benzene derivatives | | Descriptor: | Nuclear receptor subfamily 4immunitygroup A member 1, ~{N}-methyl-~{N}-octyl-3,4,5-tris(oxidanyl)benzamide | | Authors: | Hong, W.B, Chen, X.Q, Lin, T.W. | | Deposit date: | 2023-10-21 | | Release date: | 2024-01-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based design and synthesis of anti-fibrotic compounds derived from para-positioned 3,4,5-trisubstituted benzene.
Bioorg.Chem., 144, 2024
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8WFE
 | | The Crystal Structure of PPARg from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Peroxisome proliferator-activated receptor gamma | | Authors: | Wang, F, Cheng, W, Lv, Z, Guo, S, Lin, D. | | Deposit date: | 2023-09-19 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Crystal Structure of PPARg from Biortus.
To Be Published
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8PZ9
 | | Crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 55 | | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2023-08-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
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8PZ7
 | | crystal structure of VDR complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 57 | | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2023-08-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
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8PZ6
 | | crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 analog 56 | | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
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8PZB
 | | crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 49 | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
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8PZ8
 | | crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 54 | | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
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8PP0
 | | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with JP147 | | Descriptor: | 3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-07-05 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Design of a Highly Potent Partial RXR Agonist with Superior Physicochemical Properties.
J.Med.Chem., 67, 2024
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8PBO
 | | Deep interactome learning for generative drug design | | Descriptor: | 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma, ... | | Authors: | Hakansson, M, Focht, D, Atz, K, Schneider, G. | | Deposit date: | 2023-06-09 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Prospective de novo drug design with deep interactome learning.
Nat Commun, 15, 2024
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8SZV
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog SJPYT-318 | | Descriptor: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Miller, D.J, Li, Y, Chen, T. | | Deposit date: | 2023-05-30 | | Release date: | 2023-10-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ligand flexibility and binding pocket malleability cooperate to allow selective PXR activation by analogs of a promiscuous nuclear receptor ligand.
Structure, 31, 2023
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8SVX
 | | Crystal structure of the L428V mutant of pregnane X receptor ligand binding domain in complex with SJPYT-331 | | Descriptor: | DIMETHYL SULFOXIDE, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1, ... | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8SVQ
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-312 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8SVU
 | | Crystal structure of the L428V mutant of pregnane X receptor ligand binding domain in apo form | | Descriptor: | GLYCEROL, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1 | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8SVO
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-310 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8SVS
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-328 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1 | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8SVP
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-278 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8SVR
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-326 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8SVN
 | | Crystal structure of the apo form of pregnane X receptor ligand binding domain | | Descriptor: | Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8SVT
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-331 | | Descriptor: | DIMETHYL SULFOXIDE, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1, ... | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8IQN
 | | Crystal structure of the human vitamin D receptor ligand binding domain complexed with 24,24-F2-25(OH)D3 | | Descriptor: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5,5-bis(fluoranyl)-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol, Vitamin D3 receptor | | Authors: | Kakuda, S. | | Deposit date: | 2023-03-17 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.639 Å) | | Cite: | Crystal structure of the human vitamin D receptor ligand binding domain complexed with 24,24-F2-25(OH)D3
To Be Published
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8IQT
 | | Crystal structure of the human vitamin D receptor ligand binding domain complexed with (23R)-F-25(OH)D3 | | Descriptor: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},4~{R})-4-fluoranyl-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol, Vitamin D3 receptor | | Authors: | Kakuda, S. | | Deposit date: | 2023-03-17 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.745 Å) | | Cite: | Crystal structure of the human vitamin D receptor ligand binding domain complexed with (23R)-F-25(OH)D3
To Be Published
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8CPH
 | | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 (inactive form) | | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-03-02 | | Release date: | 2023-07-12 | | Last modified: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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8CPJ
 | | Crystal structure of PPAR gamma (PPARG) in an inactive form | | Descriptor: | 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-03-02 | | Release date: | 2023-07-12 | | Last modified: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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