5X0R
 
 | | Crystal Structure of PXR LBD Complexed with SJB7 | | Descriptor: | 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole, Nuclear receptor coactivator 1, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Lv, L, Lin, W, Chai, S.C, Zhang, Q, Chen, T. | | Deposit date: | 2017-01-23 | | Release date: | 2017-10-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.665 Å) | | Cite: | SPA70 is a potent antagonist of human pregnane X receptor.
Nat Commun, 8, 2017
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2HJI
 | | Structural model for the Fe-containing isoform of acireductone dioxygenase | | Descriptor: | E-2/E-2' protein, FE (II) ION | | Authors: | Pochapsky, T.C, Ju, T, Maroney, M.J, Chai, S.C. | | Deposit date: | 2006-06-30 | | Release date: | 2006-10-24 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | One Protein, Two Enzymes Revisited: A Structural Entropy Switch Interconverts the Two Isoforms of Acireductone Dioxygenase
J.Mol.Biol., 363, 2006
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8EBM
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8EBN
 | | Structure of KLHDC2-EloB/C tetrameric assembly | | Descriptor: | Elongin-B, Elongin-C, Kelch domain-containing protein 2 | | Authors: | Scott, D.C, Schulman, B.A. | | Deposit date: | 2022-08-31 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | E3 ligase autoinhibition by C-degron mimicry maintains C-degron substrate fidelity.
Mol.Cell, 83, 2023
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8EBL
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8F5Y
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, Nuclear receptor coactivator 1, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Chen, T. | | Deposit date: | 2022-11-15 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A bromodomain-independent mechanism of gene regulation by the BET inhibitor JQ1: direct activation of nuclear receptor PXR.
Nucleic Acids Res., 52, 2024
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7LAD
 | | Clobetasol propionate bound to CYP3A5 | | Descriptor: | Clobetasol propionate, Cytochrome P450 3A5, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Buchman, C.D, Miller, D, Wang, J, Jayaraman, S, Chen, T. | | Deposit date: | 2021-01-06 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Unraveling the Structural Basis of Selective Inhibition of Human Cytochrome P450 3A5.
J.Am.Chem.Soc., 143, 2021
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6DDI
 | | Crystal Structure of the human BRD2 BD1 bromodomain in complex with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-10 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer.
Cancer Res., 80, 2020
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6DDJ
 | | Crystal Structure of the human BRD2 BD2 bromodimain in complex with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2 | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-10 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer.
Cancer Res., 80, 2020
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7RN2
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SJ001010551-2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide, Bromodomain-containing protein 4 | | Authors: | Stachowski, T.R, Fischer, M. | | Deposit date: | 2021-07-28 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | From PROTAC to inhibitor: Structure-guided discovery of potent and orally bioavailable BET inhibitors.
Eur.J.Med.Chem., 251, 2023
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7RMD
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SJ001011461-1 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide, Bromodomain-containing protein 4 | | Authors: | Stachowski, T.R, Fischer, M. | | Deposit date: | 2021-07-27 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | From PROTAC to inhibitor: Structure-guided discovery of potent and orally bioavailable BET inhibitors.
Eur.J.Med.Chem., 251, 2023
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5V89
 | | Structure of DCN4 PONY domain bound to CUL1 WHB | | Descriptor: | Cullin-1, DCN1-like protein 4 | | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | | Deposit date: | 2017-03-21 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
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5V83
 | | Structure of DCN1 bound to NAcM-HIT | | Descriptor: | Lysozyme,DCN1-like protein 1 chimera, N-(1-benzylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea | | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | | Deposit date: | 2017-03-21 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
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5V86
 | | Structure of DCN1 bound to NAcM-OPT | | Descriptor: | Lysozyme,DCN1-like protein 1, N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea | | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | | Deposit date: | 2017-03-21 | | Release date: | 2017-05-24 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.374 Å) | | Cite: | Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
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5V88
 | | Structure of DCN1 bound to NAcM-COV | | Descriptor: | Lysozyme,DCN1-like protein 1, N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide | | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | | Deposit date: | 2017-03-21 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
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3IU7
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3IU9
 | | M. tuberculosis methionine aminopeptidase with Ni inhibitor T07 | | Descriptor: | 5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine, CHLORIDE ION, Methionine aminopeptidase, ... | | Authors: | Ye, Q.Z, Lu, J.P. | | Deposit date: | 2009-08-30 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Catalysis and Inhibition of Mycobacterium tuberculosis Methionine Aminopeptidase
J.Med.Chem., 53, 2010
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3IU8
 | | M. tuberculosis methionine aminopeptidase with Ni inhibitor T03 | | Descriptor: | 3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole, CHLORIDE ION, Methionine aminopeptidase, ... | | Authors: | Ye, Q.Z, Lu, J.P. | | Deposit date: | 2009-08-30 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Catalysis and Inhibition of Mycobacterium tuberculosis Methionine Aminopeptidase
J.Med.Chem., 53, 2010
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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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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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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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