8PTQ
 
 | | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5l | | Descriptor: | 1,2-ETHANEDIOL, Monoglyceride lipase, methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate | | Authors: | Butini, S, Grether, U, Benz, J, Leibrock, L, Maramai, S, Papa, A, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
J.Med.Chem., 67, 2024
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8PTC
 | | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5d | | Descriptor: | 1,2-ETHANEDIOL, 4-[(3~{R},4~{S})-2-oxidanylidene-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbaldehyde, Monoglyceride lipase | | Authors: | Butini, S, Benz, J, Grether, U, Leibrock, L, Papa, A, Maramai, S, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
J.Med.Chem., 67, 2024
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8PTR
 | | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5r | | Descriptor: | (3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[1-(benzotriazol-1-ylcarbonyl)piperidin-4-yl]-3-(3-fluorophenyl)azetidin-2-one, 1,2-ETHANEDIOL, Monoglyceride lipase | | Authors: | Butini, S, Benz, J, Grether, U, Leibrock, L, Papa, A, Maramai, S, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
J.Med.Chem., 67, 2024
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7NVP
 | | Trypanothione reductase from Trypanosoma brucei in complex with N-{4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl}-5-nitrothiophene-2-carboxamide | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, N(1),N(8)-bis(glutathionyl)spermidine reductase, ... | | Authors: | Battista, T, Fiorillo, A, Colotti, G, Ilari, A. | | Deposit date: | 2021-03-15 | | Release date: | 2022-03-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.153 Å) | | Cite: | Optimization of Potent and Specific Trypanothione Reductase Inhibitors: A Structure-Based Drug Discovery Approach.
Acs Infect Dis., 8, 2022
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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
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6V7A
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with NF2657 | | Descriptor: | Hdac6 protein, N-hydroxy-4-[(1-methyl-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]benzamide, POTASSIUM ION, ... | | 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 (2.0874176 Å) | | Cite: | Spiroindoline-Capped Selective HDAC6 Inhibitors: Design, Synthesis, Structural Analysis, and Biological Evaluation.
Acs Med.Chem.Lett., 11, 2020
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6H0U
 | | Glycogen synthase kinase-3 beta (GSK3) complex with a covalent [1,2,4]triazolo[1,5-a][1,3,5]triazine inhibitor | | Descriptor: | (2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Marcovich, I, Demitri, N, De Zorzi, R, Storici, P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Triazolotriazine-Based Dual GSK-3 beta /CK-1 delta Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition.
Chemmedchem, 14, 2019
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6YA7
 | | Cdc7-Dbf4 bound to an Mcm2-S40 derived bivalent substrate | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase, DNA replication licensing factor MCM2, ... | | Authors: | Dick, S.D, Cherepanov, P. | | Deposit date: | 2020-03-11 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structural Basis for the Activation and Target Site Specificity of CDC7 Kinase.
Structure, 28, 2020
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6YA6
 | | Minimal construct of Cdc7-Dbf4 bound to XL413 | | Descriptor: | 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one, BORIC ACID, CHLORIDE ION, ... | | Authors: | Dick, S.D, Cherepanov, P. | | Deposit date: | 2020-03-11 | | Release date: | 2020-05-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Structural Basis for the Activation and Target Site Specificity of CDC7 Kinase.
Structure, 28, 2020
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6YA8
 | | Cdc7-Dbf4 bound to ADP-BeF3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase, ... | | Authors: | Dick, S.D, Cherepanov, P. | | Deposit date: | 2020-03-11 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural Basis for the Activation and Target Site Specificity of CDC7 Kinase.
Structure, 28, 2020
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5N22
 | | Structure of xEco2 acetyltransferase domain bound to K106-CoA conjugate | | Descriptor: | (2~{S})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]propanoic acid, GLY-ALA-LYS-LYX-ASP-GLN-TYR-PHE-LEU, XEco2 | | Authors: | Chao, W.C.H, Wade, B.O, Singleton, M.R. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2017-09-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural Basis of Eco1-Mediated Cohesin Acetylation.
Sci Rep, 7, 2017
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5N1W
 | | Structure of xEco2 acetyltransferase domain bound to K105-CoA conjugate | | Descriptor: | (2~{S})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]propanoic acid, ILE-GLY-ALA-LYX-LYS-ALA,ILE-GLY-ALA-LYX-LYS-ALA,ILE-GLY-ALA-LYX-LYS-ALA,ILE-GLY-ALA-LYX-LYS-ALA, MAGNESIUM ION, ... | | Authors: | Chao, W.C.H, Wade, B.O, Singleton, M.R. | | Deposit date: | 2017-02-06 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Basis of Eco1-Mediated Cohesin Acetylation.
Sci Rep, 7, 2017
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5N1U
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