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7Q1O	Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... Authors: Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. Deposit date: 2021-10-20 Release date: 2022-11-16 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.65 Å) Cite: Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies. Eur.J.Med.Chem., 249, 2023
7Q1P	Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... Authors: Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. Deposit date: 2021-10-20 Release date: 2022-11-16 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.35 Å) Cite: Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies. Eur.J.Med.Chem., 249, 2023
5X6F	Crystal structure of Phosphopantetheine adenylyltransferase from Pseudomonas aeruginosa Descriptor: GLYCEROL, ISOPROPYL ALCOHOL, Phosphopantetheine adenylyltransferase Authors: Mondal, A, Chatterjee, R, Datta, S. Deposit date: 2017-02-21 Release date: 2018-02-14 Last modified: 2024-03-27 Method: X-RAY DIFFRACTION (2.593 Å) Cite: Umbrella Sampling and X-ray Crystallographic Analysis Unveil an Arg-Asp Gate Facilitating Inhibitor Binding Inside Phosphopantetheine Adenylyltransferase Allosteric Cleft. J Phys Chem B, 122, 2018
6D24	Trypanosoma cruzi Glucose-6-P Dehydrogenase in complex with G6P Descriptor: 6-O-phosphono-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... Authors: Botti, H, Ortiz, C, Comini, M.A, Larrieux, N, Buschiazzo, A. Deposit date: 2018-04-12 Release date: 2018-05-02 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (3.35 Å) Cite: Glucose-6-Phosphate Dehydrogenase from the Human Pathogen Trypanosoma cruzi Evolved Unique Structural Features to Support Efficient Product Formation. J.Mol.Biol., 431, 2019
6TBX	Trypanosoma brucei PTR1 (TbPTR1) in complex with a tricyclic-based inhibitor Descriptor: 2,4-bis(azanyl)-9~{H}-pyrimido[4,5-b]indol-6-ol, ACETATE ION, GLYCEROL, ... Authors: Landi, G, Tassone, G, Pozzi, C, Mangani, S. Deposit date: 2019-11-04 Release date: 2020-06-03 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.3 Å) Cite: High-resolution crystal structure of Trypanosoma brucei pteridine reductase 1 in complex with an innovative tricyclic-based inhibitor. Acta Crystallogr D Struct Biol, 76, 2020
3LE8	Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.70 Angstrom resolution in complex with 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid Descriptor: 1,2-ETHANEDIOL, 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid, ETHANOL, ... Authors: Silvestre, H.L, Hung, A.W, Sledz, P, Ciulli, A, Blundell, T.L, Abell, C. Deposit date: 2010-01-14 Release date: 2010-04-14 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Optimization of the interligand overhauser effect for fragment linking: application to inhibitor discovery against Mycobacterium tuberculosis pantothenate synthetase. J.Am.Chem.Soc., 132, 2010
6IEW	The crystal structure of the dNxf2 UBA domain in complex with Panoramix Descriptor: Fusion protein of Nuclear RNA export factor 2 and Protein panoramix, GLYCEROL Authors: Huang, Y, Cheng, S. Deposit date: 2018-09-17 Release date: 2019-08-21 Last modified: 2024-03-27 Method: X-RAY DIFFRACTION (1.5 Å) Cite: A Pandas complex adapted for piRNA-guided transcriptional silencing and heterochromatin formation. Nat.Cell Biol., 21, 2019
6HNR	Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217) Descriptor: 1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, GLYCEROL, ... Authors: Landi, G, Pozzi, C, Mangani, S. Deposit date: 2018-09-17 Release date: 2019-05-08 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.58 Å) Cite: Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors. Acs Infect Dis., 5, 2019
6HNC	Trypanosoma brucei PTR1 in complex with cycloguanil Descriptor: 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Landi, G, Pozzi, C, Mangani, S. Deposit date: 2018-09-14 Release date: 2019-05-08 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors. Acs Infect Dis., 5, 2019
6GXG	Tryparedoxin from Trypanosoma brucei in complex with CFT Descriptor: 5-(4-fluorophenyl)-2-methyl-3~{H}-thieno[2,3-d]pyrimidin-4-one, GLYCEROL, Tryparedoxin Authors: Bader, N, Wagner, A, Hellmich, U, Schindelin, H. Deposit date: 2018-06-27 Release date: 2019-01-16 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Inhibitor-Induced Dimerization of an Essential Oxidoreductase from African Trypanosomes. Angew. Chem. Int. Ed. Engl., 58, 2019
3C3N	Crystal structure of dihydroorotate dehydrogenase from Trypanosoma cruzi strain Y Descriptor: Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... Authors: Pinheiro, M.P, Iulek, J, Nonato, M.C. Deposit date: 2008-01-28 Release date: 2008-04-29 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase from Y strain Biochem.Biophys.Res.Commun., 369, 2008
2XTS	Crystal Structure of the Sulfane Dehydrogenase SoxCD from Paracoccus pantotrophus Descriptor: CALCIUM ION, COBALT (II) ION, CYTOCHROME, ... Authors: Zander, U, Faust, A, Klink, B.U, de Sanctis, D, Panjikar, S, Quentmeier, A, Bardischewski, F, Friedrich, C.G, Scheidig, A.J. Deposit date: 2010-10-12 Release date: 2010-12-08 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (1.33 Å) Cite: Structural Basis for the Oxidation of Protein-Bound Sulfur by the Sulfur Cycle Molybdohemo-Enzyme Sulfane Dehydrogenase Soxcd. J.Biol.Chem., 286, 2011
6DNZ	Trypanosoma brucei PRMT1 enzyme-prozyme heterotetrameric complex with AdoHcy Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Arginine N-methyltransferase, putative, ... Authors: Hashimoto, H, Kafkova, L, Jordan, K, Read, L.K, Debler, E.W. Deposit date: 2018-06-08 Release date: 2019-06-12 Last modified: 2020-02-12 Method: X-RAY DIFFRACTION (2.384 Å) Cite: Structural Basis of Protein Arginine Methyltransferase Activation by a Catalytically Dead Homolog (Prozyme). J.Mol.Biol., 432, 2020
7YYA	Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 14 Descriptor: 3-indol-1-ylpropanoic acid, Phosphopantetheine adenylyltransferase Authors: Thomas, S.E, Coyne, A.G, Blundell, T.L. Deposit date: 2022-02-17 Release date: 2022-06-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.807 Å) Cite: Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci, 9, 2022
6GEX	Trypanosoma brucei PTR1 in complex with inhibitor 2h (F246) Descriptor: 4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide, ACETATE ION, GLYCEROL, ... Authors: Pozzi, C, Landi, G, Mangani, S. Deposit date: 2018-04-27 Release date: 2019-04-03 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.78 Å) Cite: Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
2DE8	Crystal structure of porcine pancreatic elastase with a unique conformation induced by Tris Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Elastase-1 Authors: Kinoshita, T, Tada, T. Deposit date: 2006-02-09 Release date: 2006-07-11 Last modified: 2020-09-09 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Tris(hydroxymethyl)aminomethane induces conformational change and crystal-packing contraction of porcine pancreatic elastase. Acta Crystallogr.,Sect.F, 62, 2006
6GDO	Trypanosoma brucei PTR1 in complex with inhibitor 2g (F240) Descriptor: ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... Authors: Pozzi, C, Landi, G, Mangani, S. Deposit date: 2018-04-24 Release date: 2019-04-03 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.78 Å) Cite: Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
6GCK	Trypanosoma brucei PTR1 in complex with inhibitor 1e (F206) Descriptor: 4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... Authors: Pozzi, C, Landi, G, Mangani, S. Deposit date: 2018-04-18 Release date: 2019-04-03 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.14 Å) Cite: Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
6GD4	Trypanosoma brucei PTR1 in complex with inhibitor 4c (F188) Descriptor: 2-amino-1,3-benzothiazole-6-carboxamide, ACETATE ION, GLYCEROL, ... Authors: Landi, G, Pozzi, C, Mangani, S. Deposit date: 2018-04-21 Release date: 2019-04-03 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.42 Å) Cite: Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
6GCQ	Trypanosoma brucei PTR1 in complex with inhibitor 2b (F192) Descriptor: 6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Pozzi, C, Landi, G, Mangani, S. Deposit date: 2018-04-18 Release date: 2019-04-03 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.58 Å) Cite: Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
6GCP	Trypanosoma brucei PTR1 in complex with inhibitor 2d (F186) Descriptor: 6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine, ACETATE ION, GLYCEROL, ... Authors: Pozzi, C, Landi, G, Mangani, S. Deposit date: 2018-04-18 Release date: 2019-04-03 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.52 Å) Cite: Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
6GDP	Trypanosoma brucei PTR1 in complex with inhibitor 4l (F162) Descriptor: 2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide, ACETATE ION, GLYCEROL, ... Authors: Pozzi, C, Landi, G, Mangani, S. Deposit date: 2018-04-24 Release date: 2019-04-03 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.52 Å) Cite: Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
5QEC	PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000270a Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(benzyloxy)benzoic acid, Tyrosine-protein phosphatase non-receptor type 1 Authors: Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. Deposit date: 2018-08-30 Release date: 2018-10-10 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.673 Å) Cite: An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
5QG5	PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000811b Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-hydroxybenzonitrile, Tyrosine-protein phosphatase non-receptor type 1 Authors: Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. Deposit date: 2018-08-30 Release date: 2018-10-10 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.07 Å) Cite: An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
7GSC	PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000729a Descriptor: (azepan-1-yl)(2,6-difluorophenyl)methanone, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 Authors: Mehlman, T, Ginn, H.M, Keedy, D.A. Deposit date: 2024-01-03 Release date: 2024-01-24 Last modified: 2024-04-24 Method: X-RAY DIFFRACTION (1.69 Å) Cite: An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024

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