4I72
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![BU of 4i72 by Molmil](/molmil-images/mine/4i72) | Crystal structure of the Trypanosoma brucei Inosine-Adenosine-Guanosine nucleoside hydrolase in complex with Immucillin A | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R, CALCIUM ION, ... | Authors: | Giannese, F, Degano, M. | Deposit date: | 2012-11-30 | Release date: | 2013-08-07 | Last modified: | 2013-12-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structures of purine nucleosidase from Trypanosoma brucei bound to isozyme-specific trypanocidals and a novel metalorganic inhibitor Acta Crystallogr.,Sect.D, 69, 2013
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4I75
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![BU of 4i75 by Molmil](/molmil-images/mine/4i75) | Crystal structure of the Trypanosoma brucei Inosine-Adenosine-Guanosine nucleoside hydrolase in complex with the NiTris metalorganic complex | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Inosine-adenosine-guanosine-nucleoside hydrolase, ... | Authors: | Giannese, F, Degano, M. | Deposit date: | 2012-11-30 | Release date: | 2013-08-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structures of purine nucleosidase from Trypanosoma brucei bound to isozyme-specific trypanocidals and a novel metalorganic inhibitor Acta Crystallogr.,Sect.D, 69, 2013
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4COH
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![BU of 4coh by Molmil](/molmil-images/mine/4coh) | Crystal structure of Trypanosoma cruzi CYP51 bound to the sulfonamide derivative of the 4-aminopyridyl-based inhibitor | Descriptor: | 2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Vieira, D.F, Choi, J.Y, Roush, W.R, Podust, L.M. | Deposit date: | 2014-01-28 | Release date: | 2014-04-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Expanding the Binding Envelope of Cyp51 Inhibitors Targeting Trypanosoma Cruzi with 4-Aminopyridyl-Based Sulfonamide Derivatives Chembiochem, 15, 2014
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5S9V
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![BU of 5s9v by Molmil](/molmil-images/mine/5s9v) | |
5SA3
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![BU of 5sa3 by Molmil](/molmil-images/mine/5sa3) | |
6X4L
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![BU of 6x4l by Molmil](/molmil-images/mine/6x4l) | PANK3 complex structure with compound PZ-3565 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one, CHLORIDE ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2020-05-22 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators. Bioorg.Med.Chem., 52, 2021
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6X4K
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![BU of 6x4k by Molmil](/molmil-images/mine/6x4k) | PANK3 complex structure with compound PZ-2890 | Descriptor: | 1,2-ETHANEDIOL, 4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide, CHLORIDE ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2020-05-22 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators. Bioorg.Med.Chem., 52, 2021
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6X4J
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![BU of 6x4j by Molmil](/molmil-images/mine/6x4j) | PANK3 complex structure with compound PZ-2863 | Descriptor: | 1,2-ETHANEDIOL, 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile, MAGNESIUM ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2020-05-22 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators. Bioorg.Med.Chem., 52, 2021
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6B3V
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![BU of 6b3v by Molmil](/molmil-images/mine/6b3v) | PANK3 complex with compound PZ-2891 | Descriptor: | 1,2-ETHANEDIOL, 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile, MAGNESIUM ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2017-09-25 | Release date: | 2018-08-29 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | A therapeutic approach to pantothenate kinase associated neurodegeneration. Nat Commun, 9, 2018
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5KPR
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![BU of 5kpr by Molmil](/molmil-images/mine/5kpr) | PANK3-AMPPNP-Pantothenate complex | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PANTOTHENOIC ACID, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2016-07-05 | Release date: | 2016-08-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.827 Å) | Cite: | Allosteric Regulation of Mammalian Pantothenate Kinase. J.Biol.Chem., 291, 2016
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2PTA
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![BU of 2pta by Molmil](/molmil-images/mine/2pta) | PANDINUS TOXIN K-A (PITX-KA) FROM PANDINUS IMPERATOR, NMR, 20 STRUCTURES | Descriptor: | PANDINUS TOXIN K-ALPHA | Authors: | Tenenholz, T.C, Rogowski, R.S, Collins, J.H, Blaustein, M.P, Weber, D.J. | Deposit date: | 1996-11-26 | Release date: | 1997-12-10 | Last modified: | 2017-11-29 | Method: | SOLUTION NMR | Cite: | Solution structure for Pandinus toxin K-alpha (PiTX-K alpha), a selective blocker of A-type potassium channels. Biochemistry, 36, 1997
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5SA0
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![BU of 5sa0 by Molmil](/molmil-images/mine/5sa0) | PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z1506050651 | Descriptor: | (1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide, BROMIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Fiorillo, A, Ilari, A. | Deposit date: | 2021-05-18 | Release date: | 2022-06-15 | Last modified: | 2023-03-01 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design. Front Mol Biosci, 9, 2022
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5S9U
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![BU of 5s9u by Molmil](/molmil-images/mine/5s9u) | |
6Q1X
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![BU of 6q1x by Molmil](/molmil-images/mine/6q1x) | Lasso peptide pandonodin | Descriptor: | Pandonodin | Authors: | Link, A.J, Cheung-Lee, W.L. | Deposit date: | 2019-08-06 | Release date: | 2019-12-04 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Pandonodin: A Proteobacterial Lasso Peptide with an Exceptionally Long C-Terminal Tail. Acs Chem.Biol., 14, 2019
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6W90
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![BU of 6w90 by Molmil](/molmil-images/mine/6w90) | De novo designed NTF2 fold protein NT-9 | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, NTF2 fold protein loop-helix-loop design NT-9 | Authors: | Thompson, M.C, Pan, X, Liu, L, Fraser, J.S, Kortemme, T. | Deposit date: | 2020-03-21 | Release date: | 2020-08-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Expanding the space of protein geometries by computational design of de novo fold families. Science, 369, 2020
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2GEV
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![BU of 2gev by Molmil](/molmil-images/mine/2gev) | Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with a coenzyme A derivative, Form-II (LT) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Pantothenate kinase, ... | Authors: | Das, S, Kumar, P, Bhor, V, Surolia, A, Vijayan, M. | Deposit date: | 2006-03-20 | Release date: | 2006-06-06 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Invariance and variability in bacterial PanK: a study based on the crystal structure of Mycobacterium tuberculosis PanK. Acta Crystallogr.,Sect.D, 62, 2006
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5LGE
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![BU of 5lge by Molmil](/molmil-images/mine/5lge) | Crystal Structure of human IDH1 mutant (R132H) in complex with NADP+ and an Inhibitor related to BAY 1436032 | Descriptor: | 1,2-ETHANEDIOL, 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid, ACETATE ION, ... | Authors: | Hillig, R.C, Hars, U, Korndoerfer, I.P. | Deposit date: | 2016-07-07 | Release date: | 2017-02-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Pan-mutant IDH1 inhibitor BAY 1436032 for effective treatment of IDH1 mutant astrocytoma in vivo. Acta Neuropathol., 133, 2017
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3Q10
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![BU of 3q10 by Molmil](/molmil-images/mine/3q10) | Pantoate-beta-alanine ligase from Yersinia pestis | Descriptor: | ADENOSINE MONOPHOSPHATE, CHLORIDE ION, GLYCEROL, ... | Authors: | Osipiuk, J, Maltseva, N, Kwon, K, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2010-12-16 | Release date: | 2011-02-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Pantoate-beta-alanine ligase from Yersinia pestis. To be Published
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6APT
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![BU of 6apt by Molmil](/molmil-images/mine/6apt) | Trypanosoma brucei hypoxanthine guanine phosphoribosyltransferase in complex with {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid) | Descriptor: | DI(HYDROXYETHYL)ETHER, Hypoxanthine-guanine phosphoribosyltransferase, {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid) | Authors: | Teran, D, Guddat, L.W. | Deposit date: | 2017-08-17 | Release date: | 2018-03-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.795 Å) | Cite: | Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery. PLoS Negl Trop Dis, 12, 2018
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4ZT3
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![BU of 4zt3 by Molmil](/molmil-images/mine/4zt3) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1614) | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | Authors: | Koh, C.-Y, Hol, W.G.J. | Deposit date: | 2015-05-14 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors. Acs Infect Dis., 2, 2016
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4ZT4
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![BU of 4zt4 by Molmil](/molmil-images/mine/4zt4) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitorN-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1708) | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | Authors: | Koh, C.-Y, Hol, W.G.J. | Deposit date: | 2015-05-14 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors. Acs Infect Dis., 2, 2016
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4ZT7
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![BU of 4zt7 by Molmil](/molmil-images/mine/4zt7) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1717) | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | Authors: | Koh, C.-Y, Hol, W.G.J. | Deposit date: | 2015-05-14 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors. Acs Infect Dis., 2, 2016
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4ZT2
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![BU of 4zt2 by Molmil](/molmil-images/mine/4zt2) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1575) | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | Authors: | Koh, C.-Y, Hol, W.G.J. | Deposit date: | 2015-05-14 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors. Acs Infect Dis., 2, 2016
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4ZT6
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![BU of 4zt6 by Molmil](/molmil-images/mine/4zt6) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1709) | Descriptor: | DIMETHYL SULFOXIDE, METHIONINE, Methionyl-tRNA synthetase, ... | Authors: | Koh, C.-Y, Hol, W.G.J. | Deposit date: | 2015-05-14 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors. Acs Infect Dis., 2, 2016
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4ZT5
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![BU of 4zt5 by Molmil](/molmil-images/mine/4zt5) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor (2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine (Chem 1655) | Descriptor: | (2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.-Y, Hol, W.G.J. | Deposit date: | 2015-05-14 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors. Acs Infect Dis., 2, 2016
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