7KZY
 
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM778 (3-methyl-N-(1-(5-methyl-1H-pyrazol-3-yl)ethyl)-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide) | | Descriptor: | 3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Deng, X, Phillips, M, Tomchick, D. | | Deposit date: | 2020-12-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
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3T2J
 | | Tetragonal thermolysin in the presence of betaine | | Descriptor: | CALCIUM ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Cahn, J, Hti Lar Seng, N.S, Juers, D. | | Deposit date: | 2011-07-22 | | Release date: | 2011-12-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The use of trimethylamine N-oxide as a primary precipitating agent and related methylamine osmolytes as cryoprotective agents for macromolecular crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
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7KYK
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM589 (ethyl 3-methyl-4-((4-(trifluoromethyl)benzo[d]oxazol-7-yl)methyl)-1H-pyrrole-2-carboxylate) | | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Deng, X, Phillips, M, Tomchick, D. | | Deposit date: | 2020-12-08 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
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7KZ4
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM705 (N-(1-(1H-1,2,4-triazol-3-yl)ethyl)-3-methyl-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide) | | Descriptor: | 3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Deng, X, Phillips, M, Tomchick, D. | | Deposit date: | 2020-12-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
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7KYY
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM697 (3-methyl-N-(1-(5-methylisoxazol-3-yl)ethyl)-4-(6-(trifluoromethyl)-1H-indol-3-yl)-1H-pyrrole-2-carboxamide) | | Descriptor: | 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Deng, X, Phillips, M, Tomchick, D. | | Deposit date: | 2020-12-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
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7L01
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM782 (N-(1-(5-cyano-1H-pyrazol-3-yl)ethyl)-3-methyl-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide) | | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Deng, X, Phillips, M, Tomchick, D. | | Deposit date: | 2020-12-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
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7KYV
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM634 (3-methyl-N-(1-(5-methylisoxazol-3-yl)ethyl)-4-(4-(trifluoromethyl)benzyl)-1H-pyrrole-2-carboxamide) | | Descriptor: | 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Deng, X, Phillips, M, Tomchick, D. | | Deposit date: | 2020-12-08 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
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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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7LTN
 | | Crystal structure of Mpro in complex with inhibitor CDD-1713 | | Descriptor: | 2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide, 3C-like proteinase | | Authors: | Lu, S, Palzkill, T, Matzuk, M, Young, D, Melek, N, Chamakuri, S. | | Deposit date: | 2021-02-19 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | DNA-encoded chemistry technology yields expedient access to SARS-CoV-2 M pro inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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3T27
 | | Orthorhombic trypsin (bovine) in the presence of betaine | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Venkat, M, Saxby, C, Cahn, J, Juers, D. | | Deposit date: | 2011-07-22 | | Release date: | 2011-12-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The use of trimethylamine N-oxide as a primary precipitating agent and related methylamine osmolytes as cryoprotective agents for macromolecular crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
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3T26
 | | Orthorhombic trypsin (bovine) in the presence of sarcosine | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Cahn, J, Venkat, M, Marshall, H, Juers, D. | | Deposit date: | 2011-07-22 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The use of trimethylamine N-oxide as a primary precipitating agent and related methylamine osmolytes as cryoprotective agents for macromolecular crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
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3SWP
 | | ANAC019 NAC domain in complex with DNA | | Descriptor: | NAC domain-containing protein 19, oligonucleotide forward, oligonucleotide reverse | | Authors: | Welner, D, Lo Leggio, L. | | Deposit date: | 2011-07-14 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (4.113 Å) | | Cite: | DNA binding by the plant-specific NAC transcription factors in crystal and solution: a firm link to WRKY and GCM transcription factors.
Biochem.J., 444, 2012
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7LNY
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7LO0
 | | Structure of human ASF1a in complex with a TLK2 peptide | | Descriptor: | Histone chaperone ASF1A, Serine/threonine-protein kinase tousled-like 2 | | Authors: | Simon, B, Calderwood, D, Turk, B.E, Boggon, T.J. | | Deposit date: | 2021-02-08 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Tousled-like kinase 2 targets ASF1 histone chaperones through client mimicry.
Nat Commun, 13, 2022
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3T28
 | | TMAO-grown trypsin (bovine)-previously unreported tetragonal crystal form | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Cahn, J, Venkat, M, Saxby, S, Juers, D. | | Deposit date: | 2011-07-22 | | Release date: | 2011-12-28 | | Last modified: | 2018-03-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The use of trimethylamine N-oxide as a primary precipitating agent and related methylamine osmolytes as cryoprotective agents for macromolecular crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
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3T2H
 | | Tetragonal thermolysin in the presence of TMAO | | Descriptor: | CALCIUM ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Cahn, J, Hti Lar Seng, N.S, Juers, D. | | Deposit date: | 2011-07-22 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The use of trimethylamine N-oxide as a primary precipitating agent and related methylamine osmolytes as cryoprotective agents for macromolecular crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
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3T2I
 | | Tetragonal thermolysin in the presence of sarcosine | | Descriptor: | CALCIUM ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Cahn, J, Hti Lar Seng, N.S, Juers, D. | | Deposit date: | 2011-07-22 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The use of trimethylamine N-oxide as a primary precipitating agent and related methylamine osmolytes as cryoprotective agents for macromolecular crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
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3T2A
 | | TMAO-grown cubic insulin (porcine) | | Descriptor: | Insulin A chain, Insulin B chain, trimethylamine oxide | | Authors: | Cahn, J, Venkat, M, Marshall, H, Juers, D. | | Deposit date: | 2011-07-22 | | Release date: | 2011-12-28 | | Last modified: | 2012-01-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The use of trimethylamine N-oxide as a primary precipitating agent and related methylamine osmolytes as cryoprotective agents for macromolecular crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
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3T25
 | | TMAO-grown orthorhombic trypsin (bovine) | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Cahn, J, Venkat, M, Marshall, H, Juers, D. | | Deposit date: | 2011-07-22 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The use of trimethylamine N-oxide as a primary precipitating agent and related methylamine osmolytes as cryoprotective agents for macromolecular crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
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3R5I
 | | Crystal structure of liganded Hemoglobin complexed with a potent Antisickling agent, INN-312 | | Descriptor: | 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Safo, M.K, Musayev, F.N, Safo, R.P, Daniels, D, Eseonu, D.N, Parra, J. | | Deposit date: | 2011-03-18 | | Release date: | 2011-04-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and in Vitro Chracterization of Pyridyl Derivatives of Benzaldehydes : Highly Potent Antisickling Agents
To be Published
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3ROJ
 | | D-fructose 1,6-bisphosphatase class 2/sedoheptulose 1,7-bisphosphatase of Synechocystis sp. PCC 6803 | | Descriptor: | ADENOSINE MONOPHOSPHATE, CHLORIDE ION, D-fructose 1,6-bisphosphatase class 2/sedoheptulose 1,7-bisphosphatase, ... | | Authors: | Hu, X, Hui, D, Lingling, F, Jian, W. | | Deposit date: | 2011-04-26 | | Release date: | 2012-05-02 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | New insights into the structural and interactional basis for a promising route towards fructose-1,6-/sedoheptulose-1,7-bisphosphatases controlling
To be Published
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7LV3
 | | Crystal structure of human protein kinase G (PKG) R-C complex in inhibited state | | Descriptor: | 1,2-ETHANEDIOL, Isoform Beta of cGMP-dependent protein kinase 1, MANGANESE (II) ION, ... | | Authors: | Sharma, R, Lying, Q, Casteel, D, Kim, C. | | Deposit date: | 2021-02-23 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | An auto-inhibited state of protein kinase G and implications for selective activation.
Elife, 11, 2022
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7JVX
 | | Crystal structure of PTEN (aa 7-353 followed by spacer TGGGSGGTGGGSGGTGGGCY ligated to peptide pSDpTpTDpSDPENEPFDED) | | Descriptor: | PHOSPHATE ION, Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN | | Authors: | Dempsey, D, Phan, K, Cole, P, Gabelli, S.B. | | Deposit date: | 2020-08-24 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The structural basis of PTEN regulation by multi-site phosphorylation.
Nat.Struct.Mol.Biol., 28, 2021
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7JUL
 | | Crystal structure of non phosphorylated PTEN (n-crPTEN-13sp-T1, SDTTDSDPENEG) | | Descriptor: | Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN | | Authors: | Dempsey, D, Phan, K, Cole, P, Gabelli, S.B. | | Deposit date: | 2020-08-20 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | The structural basis of PTEN regulation by multi-site phosphorylation.
Nat.Struct.Mol.Biol., 28, 2021
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3S2O
 | | Fragment based discovery and optimisation of bace-1 inhibitors | | Descriptor: | (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide, Beta-secretase 1, IODIDE ION | | Authors: | Madden, J, Godemann, R, Smith, M.A, Hallett, D, Barker, J, Kraemer, J. | | Deposit date: | 2011-05-17 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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