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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6F24
 | | PH domain from PfAPH | | Descriptor: | C-terminal PH domain from PfAPH | | Authors: | Darvill, N, Liu, B, Matthews, S, Soldati-Favre, D, Rouse, S, Benjamin, S, Blake, T, Dubois, D.J, Hammoudi, P.M, Pino, P. | | Deposit date: | 2017-11-23 | | Release date: | 2018-12-12 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | C-terminal PH domain from P. falciparum acylated plekstrin homology domain containing protein (APH)
To Be Published
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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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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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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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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
 | | 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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6F36
 | | Polytomella Fo model | | Descriptor: | Mitochondrial ATP synthase subunit 6, Mitochondrial ATP synthase subunit ASA6, Mitochondrial ATP synthase subunit c | | Authors: | Yildiz, O, Kuehlbrandt, W, Klusch, N, Murphy, B.J, Mills, D.J. | | Deposit date: | 2017-11-28 | | Release date: | 2017-12-20 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structural basis of proton translocation and force generation in mitochondrial ATP synthase.
Elife, 6, 2017
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6F8E
 | | PH domain from TgAPH | | Descriptor: | Pleckstrin homology domain | | Authors: | Darvill, N, Liu, B, Matthews, S, Soldati-Favre, D, Rouse, S, Benjamin, S, Blake, T, Dubois, D.J, Hammoudi, P.M, Pino, P. | | Deposit date: | 2017-12-13 | | Release date: | 2019-01-30 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Structural Basis of Phosphatidic Acid Sensing by APH in Apicomplexan Parasites.
Structure, 26, 2018
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8UPS
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 5 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, PHOSPHATE ION | | Authors: | Wu, Y, Qiang, D, Zhuang, N, Krishnamurthy, H, Klein, D.J. | | Deposit date: | 2023-10-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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6FKH
 | | Chloroplast F1Fo conformation 2 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase delta chain, ... | | Authors: | Hahn, A, Vonck, J, Mills, D.J, Meier, T, Kuehlbrandt, W. | | Deposit date: | 2018-01-24 | | Release date: | 2018-05-23 | | Last modified: | 2019-12-11 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Structure, mechanism, and regulation of the chloroplast ATP synthase.
Science, 360, 2018
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8UPW
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 34 | | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | | Deposit date: | 2023-10-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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8UTE
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 27 | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | | Deposit date: | 2023-10-31 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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8U4W
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8TYI
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6FKI
 | | Chloroplast F1Fo conformation 3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase delta chain, ... | | Authors: | Hahn, A, Vonck, J, Mills, D.J, Meier, T, Kuehlbrandt, W. | | Deposit date: | 2018-01-24 | | Release date: | 2018-05-23 | | Last modified: | 2019-10-23 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structure, mechanism, and regulation of the chloroplast ATP synthase.
Science, 360, 2018
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6FKF
 | | Chloroplast F1Fo conformation 1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase delta chain, ... | | Authors: | Hahn, A, Vonck, J, Mills, D.J, Meier, T, Kuehlbrandt, W. | | Deposit date: | 2018-01-24 | | Release date: | 2018-05-23 | | Last modified: | 2019-12-11 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure, mechanism, and regulation of the chloroplast ATP synthase.
Science, 360, 2018
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6FNP
 | | Crystal structure of ECF-CbrT, a cobalamin transporter | | Descriptor: | Energy-coupling factor transporter ATP-binding protein EcfA1, Energy-coupling factor transporter ATP-binding protein EcfA2, Energy-coupling factor transporter transmembrane protein EcfT, ... | | Authors: | Santos, J.A, Rempel, S, Guskov, A, Slotboom, D.J. | | Deposit date: | 2018-02-05 | | Release date: | 2018-07-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Functional and structural characterization of an ECF-type ABC transporter for vitamin B12.
Elife, 7, 2018
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6G7C
 | | Nt2-CTD domains of the TssA component from the type VI secretion system of Aeromonas hydrophila. | | Descriptor: | ImpA-related domain protein | | Authors: | Dix, S.D, Owen, H.J, Sun, R, Ahmad, A, Shastri, S, Spiewak, H.L, Mosby, D.J, Harris, M.J, Batters, S.L, Tzokov, S.B, Sedelnikova, S.E, Baker, P.J, Bullough, P.A, Rice, D.W, Thomas, M.S. | | Deposit date: | 2018-04-05 | | Release date: | 2018-11-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.13 Å) | | Cite: | Structural insights into the function of type VI secretion system TssA subunits.
Nat Commun, 9, 2018
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6FUV
 | | Structure of a manno-oligosaccharide specific solute binding protein, BlMnBP2 from Bifidobacterium animalis subsp. lactis ATCC 27673 in complex with mannotriose | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ACETATE ION, Solute Binding Protein, ... | | Authors: | Ejby, M, Abou Hachem, M, Guskov, A, Slotboom, D.J. | | Deposit date: | 2018-02-27 | | Release date: | 2019-03-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Two binding proteins of the ABC transporter that confers growth of Bifidobacterium animalis subsp. lactis ATCC27673 on beta-mannan possess distinct manno-oligosaccharide-binding profiles.
Mol.Microbiol., 112, 2019
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8UPV
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 33 | | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | | Deposit date: | 2023-10-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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6G1F
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