8P9X
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![BU of 8p9x by Molmil](/molmil-images/mine/8p9x) | Vitamin D receptor complex with Xe4Me agonist ligand | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 2, ... | Authors: | Rochel, N. | Deposit date: | 2023-06-06 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A vitamin D-based strategy overcomes chemoresistant prostate cancer To Be Published
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8P9W
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![BU of 8p9w by Molmil](/molmil-images/mine/8p9w) | vitamin D receptor complex with Xe4MeCF3 analog | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Belorusova, A.Y, Rochel, N. | Deposit date: | 2023-06-06 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A vitamin D-based strategy overcomes chemoresistant prostate cancer To Be Published
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8SZV
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![BU of 8szv by Molmil](/molmil-images/mine/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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8SVR
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![BU of 8svr by Molmil](/molmil-images/mine/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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8SVX
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![BU of 8svx by Molmil](/molmil-images/mine/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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8SVS
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![BU of 8svs by Molmil](/molmil-images/mine/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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8SVQ
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![BU of 8svq by Molmil](/molmil-images/mine/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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8SVP
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![BU of 8svp by Molmil](/molmil-images/mine/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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8SVN
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![BU of 8svn by Molmil](/molmil-images/mine/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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8SVO
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![BU of 8svo by Molmil](/molmil-images/mine/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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8SVU
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![BU of 8svu by Molmil](/molmil-images/mine/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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8SVT
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![BU of 8svt by Molmil](/molmil-images/mine/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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8SC9
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![BU of 8sc9 by Molmil](/molmil-images/mine/8sc9) | Structure of PPARG in complex with MTX-531 | Descriptor: | N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide, Peroxisome proliferator-activated receptor gamma, SULFATE ION, ... | Authors: | Whitehead, C.E, Leopold, J. | Deposit date: | 2023-04-05 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.855 Å) | Cite: | Structure of PPARG in complex with MTX-531 To Be Published
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8IQN
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![BU of 8iqn by Molmil](/molmil-images/mine/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
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![BU of 8iqt by Molmil](/molmil-images/mine/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
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![BU of 8cph by Molmil](/molmil-images/mine/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: | 2024-06-19 | 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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8CPI
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![BU of 8cpi by Molmil](/molmil-images/mine/8cpi) | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 | 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: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 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
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![BU of 8cpj by Molmil](/molmil-images/mine/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: | 2024-06-19 | 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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8CKC
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![BU of 8ckc by Molmil](/molmil-images/mine/8ckc) | Vitamin D receptor complex with 25-amine derivative of 1,25D3 | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-azanyl-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | Authors: | Rochel, N. | Deposit date: | 2023-02-15 | Release date: | 2023-04-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural analysis and biological activities of C25-amino and C25-nitro vitamin D analogs. Bioorg.Chem., 136, 2023
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8CK5
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![BU of 8ck5 by Molmil](/molmil-images/mine/8ck5) | VDR LBD complex with 25-nitro derivative of 1,25D3 | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-nitro-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | Authors: | Rochel, N. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural analysis and biological activities of C25-amino and C25-nitro vitamin D analogs. Bioorg.Chem., 136, 2023
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8CH8
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![BU of 8ch8 by Molmil](/molmil-images/mine/8ch8) | Crystal structure of the human PXR ligand-binding domain in complex with liranaftate | Descriptor: | Nuclear receptor subfamily 1 group I member 2, ~{O}-(5,6,7,8-tetrahydronaphthalen-2-yl) ~{N}-(6-methoxypyridin-2-yl)-~{N}-methyl-carbamothioate | Authors: | Carivenc, C, Derosa, Q, Grimaldi, M, Boulahtouf, A, Balaguer, P, Bourguet, W. | Deposit date: | 2023-02-07 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structure of the human PXR ligand-binding domain in complex with liranaftate To Be Published
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8CF9
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![BU of 8cf9 by Molmil](/molmil-images/mine/8cf9) | Crystal structure of the human PXR ligand-binding domain in complex with sclareol | Descriptor: | GLYCEROL, Nuclear receptor subfamily 1 group I member 2, sclareol | Authors: | Carivenc, C, Derosa, Q, Grimaldi, M, Boulahtouf, A, Balaguer, P, Bourguet, W. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of the human PXR ligand-binding domain in complex with sclareol To Be Published
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8CCT
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![BU of 8cct by Molmil](/molmil-images/mine/8cct) | Crystal structure of the human PXR ligand-binding domain in complex with 2,2'-dichloro bisphenol A | Descriptor: | 2-chloranyl-4-[2-(3-chloranyl-4-oxidanyl-phenyl)propan-2-yl]phenol, Nuclear receptor subfamily 1 group I member 2 | Authors: | Derosa, Q, Grimaldi, M, Carivenc, C, Boulahtouf, A, Bourguet, W, Balaguer, P. | Deposit date: | 2023-01-27 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of the hPXR-LBD in complex with 2,2'-dichloro bisphenol A To Be Published
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8C5L
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![BU of 8c5l by Molmil](/molmil-images/mine/8c5l) | |
8FPE
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![BU of 8fpe by Molmil](/molmil-images/mine/8fpe) | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-BP | Descriptor: | N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Li, Y, Chen, T. | Deposit date: | 2023-01-04 | Release date: | 2023-03-15 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein. Proc.Natl.Acad.Sci.USA, 120, 2023
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