6V79
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v79 by Molmil](/molmil-images/mine/6v79) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with NF2376 | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]methyl}-N-hydroxybenzamide, Hdac6 protein, ... | Authors: | Osko, J.D, Christianson, D.W. | Deposit date: | 2019-12-08 | Release date: | 2020-12-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.03951526 Å) | Cite: | Harnessing the Role of HDAC6 in Idiopathic Pulmonary Fibrosis: Design, Synthesis, Structural Analysis, and Biological Evaluation of Potent Inhibitors. J.Med.Chem., 64, 2021
|
|
6VCE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vce by Molmil](/molmil-images/mine/6vce) | HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand | Descriptor: | CHLORIDE ION, GLYCEROL, N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide, ... | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | Deposit date: | 2019-12-20 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Design, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities. Acs Med.Chem.Lett., 11, 2020
|
|
6VHL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vhl by Molmil](/molmil-images/mine/6vhl) | Paired Helical Filament from Alzheimer's Disease Human Brain Tissue | Descriptor: | GLYCINE, Microtubule-associated protein tau | Authors: | Arakhamia, T, Lee, C.E, Carlomagno, Y, Duong, D.M, Kundinger, S.R, Wang, K, Williams, D, DeTure, M, Dickson, D.W, Cook, C.N, Seyfried, N.T, Petrucelli, L, Fitzpatrick, A.W.P. | Deposit date: | 2020-01-10 | Release date: | 2020-03-04 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Posttranslational Modifications Mediate the Structural Diversity of Tauopathy Strains. Cell, 180, 2020
|
|
7L3V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l3v by Molmil](/molmil-images/mine/7l3v) | PEPCK MMQX structure 120ms post-mixing with oxaloacetic acid | Descriptor: | CARBON DIOXIDE, GUANOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, ... | Authors: | Clinger, J.A, Moreau, D.W, McLeod, M.J, Holyoak, T, Thorne, R.E. | Deposit date: | 2020-12-18 | Release date: | 2021-10-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Millisecond mix-and-quench crystallography (MMQX) enables time-resolved studies of PEPCK with remote data collection. Iucrj, 8, 2021
|
|
7L36
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l36 by Molmil](/molmil-images/mine/7l36) | PEPCK steady-state structure with Mn and GTP | Descriptor: | CHLORIDE ION, GUANOSINE-5'-TRIPHOSPHATE, MANGANESE (II) ION, ... | Authors: | Clinger, J.A, Moreau, D.W, McLeod, M.J, Holyoak, T, Thorne, R.E. | Deposit date: | 2020-12-17 | Release date: | 2021-10-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Millisecond mix-and-quench crystallography (MMQX) enables time-resolved studies of PEPCK with remote data collection. Iucrj, 8, 2021
|
|
7L3M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l3m by Molmil](/molmil-images/mine/7l3m) | PEPCK MMQX structure 40ms post-mixing with oxaloacetic acid | Descriptor: | CARBON DIOXIDE, GUANOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, ... | Authors: | Clinger, J.A, Moreau, D.W, McLeod, M.J, Holyoak, T, Thorne, R.E. | Deposit date: | 2020-12-18 | Release date: | 2021-10-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Millisecond mix-and-quench crystallography (MMQX) enables time-resolved studies of PEPCK with remote data collection. Iucrj, 8, 2021
|
|
7KWK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7kwk by Molmil](/molmil-images/mine/7kwk) | |
6VI3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vi3 by Molmil](/molmil-images/mine/6vi3) | Straight Filament from Alzheimer's Disease Human Brain Tissue | Descriptor: | GLYCINE, Microtubule-associated protein tau | Authors: | Arakhamia, T, Lee, C.E, Carlomagno, Y, Duong, D.M, Kundinger, S.R, Wang, K, Williams, D, DeTure, M, Dickson, D.W, Cook, C.N, Seyfried, N.T, Petrucelli, L, Fitzpatrick, A.W.P. | Deposit date: | 2020-01-11 | Release date: | 2020-04-15 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Posttranslational Modifications Mediate the Structural Diversity of Tauopathy Strains Cell, 180, 2020
|
|
6VNR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vnr by Molmil](/molmil-images/mine/6vnr) | Crystal Structure of Danio rerio Histone Deacetylase 6 Catalytic Domain 2 (CD2) Complexed with Bishydroxamic Acid Inhibitor | Descriptor: | 1,2-ETHANEDIOL, Hdac6 protein, N-hydroxy-1-{[4-(hydroxycarbamoyl)phenyl]methyl}-1H-indole-6-carboxamide, ... | Authors: | Osko, J.D, Porter, N.J, Christianson, D.W. | Deposit date: | 2020-01-29 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.94301319 Å) | Cite: | Design and Synthesis of Dihydroxamic Acids as HDAC6/8/10 Inhibitors. Chemmedchem, 15, 2020
|
|
7LB7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lb7 by Molmil](/molmil-images/mine/7lb7) | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with Telaprevir | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A.Y, Kneller, D.W, Coates, L. | Deposit date: | 2021-01-07 | Release date: | 2021-01-20 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography. J.Med.Chem., 64, 2021
|
|
6W26
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w26 by Molmil](/molmil-images/mine/6w26) | Terpenoid Cyclase FgGS in Complex with Mg, Inorganic Pyrophosphate, and Imidazole | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, IMIDAZOLE, ... | Authors: | Herbst-Gervasoni, C.J, Christianson, D.W. | Deposit date: | 2020-03-05 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of the cryptic function of terpene cyclases as aromatic prenyltransferases. Nat Commun, 11, 2020
|
|
7LTJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ltj by Molmil](/molmil-images/mine/7ltj) | Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040 | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-02-19 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. J.Chem.Inf.Model., 62, 2022
|
|
7LDK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ldk by Molmil](/molmil-images/mine/7ldk) | Structure of human respiratory syncytial virus nonstructural protein 2 (NS2) | Descriptor: | CHLORIDE ION, D(-)-TARTARIC ACID, Non-structural protein 2 | Authors: | Chatterjee, S, Borek, D, Otwinowski, Z, Amarasinghe, G.K, Leung, D.W. | Deposit date: | 2021-01-13 | Release date: | 2021-03-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Structural basis for IFN antagonism by human respiratory syncytial virus nonstructural protein 2. Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
6WBQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wbq by Molmil](/molmil-images/mine/6wbq) | Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with Tubastatin A | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide, PHOSPHATE ION, ... | Authors: | Herbst-Gervasoni, C.J, Christianson, D.W. | Deposit date: | 2020-03-27 | Release date: | 2020-07-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Basis for the Selective Inhibition of HDAC10, the Cytosolic Polyamine Deacetylase. Acs Chem.Biol., 15, 2020
|
|
2LZH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2lzh by Molmil](/molmil-images/mine/2lzh) | THE STRUCTURES OF THE MONOCLINIC AND ORTHORHOMBIC FORMS OF HEN EGG-WHITE LYSOZYME AT 6 ANGSTROMS RESOLUTION. | Descriptor: | HEN EGG WHITE LYSOZYME | Authors: | Artymiuk, P.J, Blake, C.C.F, Rice, D.W, Wilson, K.S. | Deposit date: | 1981-06-29 | Release date: | 1981-09-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (6 Å) | Cite: | The Structures of the Monoclinic and Orthorhombic Forms of Hen Egg-White Lysozyme at 6 Angstroms Resolution. Acta Crystallogr.,Sect.B, 38, 1982
|
|
6W92
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w92 by Molmil](/molmil-images/mine/6w92) | Human UHRF1 TTD domain | Descriptor: | E3 ubiquitin-protein ligase UHRF1 | Authors: | Campbell, J.C, Chang, L, Sankaran, B, Young, D.W. | Deposit date: | 2020-03-21 | Release date: | 2021-02-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of small molecules targeting the tandem tudor domain of the epigenetic factor UHRF1 using fragment-based ligand discovery. Sci Rep, 11, 2021
|
|
7JQL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jql by Molmil](/molmil-images/mine/7jql) | Crystal structure of the Thermus thermophilus 70S ribosome in complex with Bac7-001, mRNA, and deacylated P-site tRNA at 3.00A resolution | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Mardirossian, M, Sola, R, Beckert, B, Valencic, E, Collis, D.W.P, Borisek, J, Armas, F, Di Stasi, A, Buchmann, J, Syroegin, E.A, Polikanov, Y.S, Magistrato, A, Hilpert, K, Wilson, D.N, Scocchi, M. | Deposit date: | 2020-08-11 | Release date: | 2020-08-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Peptide Inhibitors of Bacterial Protein Synthesis with Broad Spectrum and SbmA-Independent Bactericidal Activity against Clinical Pathogens. J.Med.Chem., 63, 2020
|
|
6W4N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w4n by Molmil](/molmil-images/mine/6w4n) | |
7JVW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jvw by Molmil](/molmil-images/mine/7jvw) | Crystal structure of human histone deacetylase 8 (HDAC8) G320R mutation complexed with M344 | Descriptor: | 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, Histone deacetylase 8, POTASSIUM ION, ... | Authors: | Osko, J.D, Christianson, D.W, Decroos, C, Porter, N.J, Lee, M. | Deposit date: | 2020-08-24 | Release date: | 2020-12-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.40301776 Å) | Cite: | Structural analysis of histone deacetylase 8 mutants associated with Cornelia de Lange Syndrome spectrum disorders. J.Struct.Biol., 213, 2020
|
|
6WDX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wdx by Molmil](/molmil-images/mine/6wdx) | |
6WDV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wdv by Molmil](/molmil-images/mine/6wdv) | |
7JVV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jvv by Molmil](/molmil-images/mine/7jvv) | Crystal structure of human histone deacetylase 8 (HDAC8) E66D/Y306F double mutation complexed with a tetrapeptide substrate | Descriptor: | 1,2-ETHANEDIOL, ACE-ARG-HIS-ALY-ALY-MCM, GLYCEROL, ... | Authors: | Osko, J.D, Christianson, D.W, Decroos, C, Porter, N.J, Lee, M. | Deposit date: | 2020-08-24 | Release date: | 2020-12-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structural analysis of histone deacetylase 8 mutants associated with Cornelia de Lange Syndrome spectrum disorders. J.Struct.Biol., 213, 2020
|
|
7JQM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jqm by Molmil](/molmil-images/mine/7jqm) | Crystal structure of the Thermus thermophilus 70S ribosome in complex with Bac7-002, mRNA, and deacylated P-site tRNA at 3.05A resolution | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Mardirossian, M, Sola, R, Beckert, B, Valencic, E, Collis, D.W.P, Borisek, J, Armas, F, Di Stasi, A, Buchmann, J, Syroegin, E.A, Polikanov, Y.S, Magistrato, A, Hilpert, K, Wilson, D.N, Scocchi, M. | Deposit date: | 2020-08-11 | Release date: | 2020-08-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Peptide Inhibitors of Bacterial Protein Synthesis with Broad Spectrum and SbmA-Independent Bactericidal Activity against Clinical Pathogens. J.Med.Chem., 63, 2020
|
|
6WQF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wqf by Molmil](/molmil-images/mine/6wqf) | |
6VYJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vyj by Molmil](/molmil-images/mine/6vyj) | Human UHRF1 TTD domain in complex with a fragment | Descriptor: | 2,4-dimethylpyridine, E3 ubiquitin-protein ligase UHRF1, beta-D-glucopyranose | Authors: | Campbell, J.C, Chang, L, Young, D.W. | Deposit date: | 2020-02-26 | Release date: | 2021-01-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Discovery of small molecules targeting the tandem tudor domain of the epigenetic factor UHRF1 using fragment-based ligand discovery. Sci Rep, 11, 2021
|
|