5S9V
 
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5SA3
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4COH
 | | Crystal structure of Trypanosoma cruzi CYP51 bound to the sulfonamide derivative of the 4-aminopyridyl-based inhibitor | | 分子名称: | 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 | | 著者 | Vieira, D.F, Choi, J.Y, Roush, W.R, Podust, L.M. | | 登録日 | 2014-01-28 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Expanding the Binding Envelope of Cyp51 Inhibitors Targeting Trypanosoma Cruzi with 4-Aminopyridyl-Based Sulfonamide Derivatives
Chembiochem, 15, 2014
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6X4L
 | | PANK3 complex structure with compound PZ-3565 | | 分子名称: | 1,2-ETHANEDIOL, 1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one, CHLORIDE ION, ... | | 著者 | White, S.W, Yun, M. | | 登録日 | 2020-05-22 | | 公開日 | 2021-11-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Bioorg.Med.Chem., 52, 2021
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6X4K
 | | PANK3 complex structure with compound PZ-2890 | | 分子名称: | 1,2-ETHANEDIOL, 4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide, CHLORIDE ION, ... | | 著者 | White, S.W, Yun, M. | | 登録日 | 2020-05-22 | | 公開日 | 2021-11-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Bioorg.Med.Chem., 52, 2021
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6X4J
 | | PANK3 complex structure with compound PZ-2863 | | 分子名称: | 1,2-ETHANEDIOL, 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile, MAGNESIUM ION, ... | | 著者 | White, S.W, Yun, M. | | 登録日 | 2020-05-22 | | 公開日 | 2021-11-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Bioorg.Med.Chem., 52, 2021
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2WPF
 | | Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00085762) | | 分子名称: | 3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN-3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE, BROMIDE ION, CHLORIDE ION, ... | | 著者 | Alphey, M.S, Patterson, S, Fairlamb, A.H. | | 登録日 | 2009-08-06 | | 公開日 | 2010-10-13 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography.
J.Med.Chem., 54, 2011
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2WOW
 | | Trypanosoma brucei trypanothione reductase with NADP and trypanothione bound | | 分子名称: | BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Alphey, M.S, Fairlamb, A.H. | | 登録日 | 2009-07-30 | | 公開日 | 2010-08-04 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography.
J.Med.Chem., 54, 2011
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5KPR
 | | PANK3-AMPPNP-Pantothenate complex | | 分子名称: | 1,2-ETHANEDIOL, MAGNESIUM ION, PANTOTHENOIC ACID, ... | | 著者 | White, S.W, Yun, M. | | 登録日 | 2016-07-05 | | 公開日 | 2016-08-31 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.827 Å) | | 主引用文献 | Allosteric Regulation of Mammalian Pantothenate Kinase.
J.Biol.Chem., 291, 2016
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6B3V
 | | PANK3 complex with compound PZ-2891 | | 分子名称: | 1,2-ETHANEDIOL, 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile, MAGNESIUM ION, ... | | 著者 | White, S.W, Yun, M. | | 登録日 | 2017-09-25 | | 公開日 | 2018-08-29 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.601 Å) | | 主引用文献 | A therapeutic approach to pantothenate kinase associated neurodegeneration.
Nat Commun, 9, 2018
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2PTA
 | | PANDINUS TOXIN K-A (PITX-KA) FROM PANDINUS IMPERATOR, NMR, 20 STRUCTURES | | 分子名称: | PANDINUS TOXIN K-ALPHA | | 著者 | Tenenholz, T.C, Rogowski, R.S, Collins, J.H, Blaustein, M.P, Weber, D.J. | | 登録日 | 1996-11-26 | | 公開日 | 1997-12-10 | | 最終更新日 | 2017-11-29 | | 実験手法 | SOLUTION NMR | | 主引用文献 | 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
 | | PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z1506050651 | | 分子名称: | (1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide, BROMIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Fiorillo, A, Ilari, A. | | 登録日 | 2021-05-18 | | 公開日 | 2022-06-15 | | 最終更新日 | 2023-03-01 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | 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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6Q1X
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6W90
 | | De novo designed NTF2 fold protein NT-9 | | 分子名称: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, NTF2 fold protein loop-helix-loop design NT-9 | | 著者 | Thompson, M.C, Pan, X, Liu, L, Fraser, J.S, Kortemme, T. | | 登録日 | 2020-03-21 | | 公開日 | 2020-08-19 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Expanding the space of protein geometries by computational design of de novo fold families.
Science, 369, 2020
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5LGE
 | | Crystal Structure of human IDH1 mutant (R132H) in complex with NADP+ and an Inhibitor related to BAY 1436032 | | 分子名称: | 1,2-ETHANEDIOL, 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid, ACETATE ION, ... | | 著者 | Hillig, R.C, Hars, U, Korndoerfer, I.P. | | 登録日 | 2016-07-07 | | 公開日 | 2017-02-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Pan-mutant IDH1 inhibitor BAY 1436032 for effective treatment of IDH1 mutant astrocytoma in vivo.
Acta Neuropathol., 133, 2017
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2GEV
 | | Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with a coenzyme A derivative, Form-II (LT) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Pantothenate kinase, ... | | 著者 | Das, S, Kumar, P, Bhor, V, Surolia, A, Vijayan, M. | | 登録日 | 2006-03-20 | | 公開日 | 2006-06-06 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | 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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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) | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | | 著者 | Koh, C.-Y, Hol, W.G.J. | | 登録日 | 2015-05-14 | | 公開日 | 2016-05-04 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | 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
 | | 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) | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | | 著者 | Koh, C.-Y, Hol, W.G.J. | | 登録日 | 2015-05-14 | | 公開日 | 2016-05-04 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | 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
 | | 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) | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | | 著者 | Koh, C.-Y, Hol, W.G.J. | | 登録日 | 2015-05-14 | | 公開日 | 2016-05-04 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | 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
 | | 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) | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | | 著者 | Koh, C.-Y, Hol, W.G.J. | | 登録日 | 2015-05-14 | | 公開日 | 2016-05-04 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | 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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3MK6
 | | Substrate and Inhibitor Binding to Pank | | 分子名称: | ACETYL COENZYME *A, GLYCEROL, Pantothenate kinase 3 | | 著者 | Yun, M.-K, White, S.W. | | 登録日 | 2010-04-14 | | 公開日 | 2010-09-15 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Modulation of Pantothenate Kinase 3 Activity by Small Molecules that Interact with the Substrate/Allosteric Regulatory Domain.
Chem.Biol., 17, 2010
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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) | | 分子名称: | DIMETHYL SULFOXIDE, METHIONINE, Methionyl-tRNA synthetase, ... | | 著者 | Koh, C.-Y, Hol, W.G.J. | | 登録日 | 2015-05-14 | | 公開日 | 2016-05-04 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | 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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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) | | 分子名称: | 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) | | 著者 | Teran, D, Guddat, L.W. | | 登録日 | 2017-08-17 | | 公開日 | 2018-03-14 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.795 Å) | | 主引用文献 | 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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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) | | 分子名称: | (2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Koh, C.-Y, Hol, W.G.J. | | 登録日 | 2015-05-14 | | 公開日 | 2016-05-04 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | 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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