6BM7
 
 | | Crystal structure of Trypanosoma brucei AdoMetDC/prozyme heterodimer in complex with pyrimidineamine inhibitor UTSAM568 | | Descriptor: | 1,4-DIAMINOBUTANE, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-amino-4-[(3,5-dibromophenyl)amino]-6-methylpyrimidin-1-ium, ... | | Authors: | Volkov, O.A, Chen, Z, Phillips, M.A. | | Deposit date: | 2017-11-13 | | Release date: | 2018-01-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Species-Selective Pyrimidineamine Inhibitors of Trypanosoma brucei S-Adenosylmethionine Decarboxylase.
J. Med. Chem., 61, 2018
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1AOG
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7T1H
 | | Crystal structure of CAB1 Pantothenate Kinase from Saccharomyces cerevisiae in complex with compound YU281445 | | Descriptor: | (8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, GLYCEROL, Pantothenate kinase CAB1 | | Authors: | Gihaz, S, Ben Mamoun, C. | | Deposit date: | 2021-12-01 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-resolution crystal structure and chemical screening reveal pantothenate kinase as a new target for antifungal development.
Structure, 30, 2022
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2WP6
 | | Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00071494) | | Descriptor: | (4S)-3-BENZYL-6-CHLORO-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Alphey, M.S, Patterson, S, Fairlamb, A.H. | | Deposit date: | 2009-08-03 | | Release date: | 2010-10-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 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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2WPC
 | | Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00073357) | | Descriptor: | (4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-YL]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Alphey, M.S, Patterson, S, Fairlamb, A.H. | | Deposit date: | 2009-08-05 | | Release date: | 2010-10-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 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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4I74
 | | Crystal structure of the Trypanosoma brucei Inosine-Adenosine-Guanosine nucleoside hydrolase in complex with compound UAMC-00312 and allosterically inhibited by a Ni2+ ion | | Descriptor: | (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 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 (1.68 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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3KIP
 | | Crystal structure of type-II 3-dehydroquinase from C. albicans | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-dehydroquinase, type II, ... | | Authors: | Trapani, S, Schoehn, G, Navaza, J, Abergel, C. | | Deposit date: | 2009-11-02 | | Release date: | 2010-05-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Macromolecular crystal data phased by negative-stained electron-microscopy reconstructions.
Acta Crystallogr.,Sect.D, 66, 2010
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5QFN
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000324a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide, 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: | 2019-02-06 | | Method: | X-RAY DIFFRACTION (1.675 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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3M8W
 | | Phosphopentomutase from Bacillus cereus | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, MANGANESE (II) ION, ... | | Authors: | Panosian, T.D, Nannemann, D.P, Watkins, G, Wadzinski, B, Bachmann, B.O, Iverson, T.M. | | Deposit date: | 2010-03-19 | | Release date: | 2010-12-29 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Bacillus cereus Phosphopentomutase Is an Alkaline Phosphatase Family Member That Exhibits an Altered Entry Point into the Catalytic Cycle.
J.Biol.Chem., 286, 2011
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2WX2
 | | X-RAY STRUCTURE OF CYP51 FROM THE HUMAN PATHOGEN TRYPANOSOMA CRUZI IN COMPLEX WITH FLUCONAZOLE | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, LANOSTEROL 14-ALPHA-DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2009-10-31 | | Release date: | 2009-11-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
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2WV2
 | | X-ray structure of CYP51 from the human pathogen Trypanosoma brucei in complex with fluconazole | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, LANOSTEROL 14-ALPHA-DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2009-10-12 | | Release date: | 2009-11-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
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2WUZ
 | | X-ray structure of CYP51 from Trypanosoma cruzi in complex with fluconazole in alternative conformation | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, LANOSTEROL 14-ALPHA-DEMETHYLASE, PUTATIVE, ... | | Authors: | Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2009-10-11 | | Release date: | 2009-10-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
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5QDJ
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000211a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(4-methyl-1,3-thiazol-2-yl)propanamide, 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 (1.761 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QEE
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000240a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide, 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 (1.932 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QEX
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000123a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone | | 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
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2WOI
 | | Trypanothione reductase from Trypanosoma brucei | | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, SODIUM ION, ... | | Authors: | Alphey, M.S, Fairlamb, A.H. | | Deposit date: | 2009-07-24 | | Release date: | 2010-08-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 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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1N2G
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1N2B
 | | Crystal Structure of a Pantothenate Synthetase from M. tuberculosis in complex with AMPCPP and pantoate, higher occupancy of pantoate and lower occupancy of AMPCPP in subunit A | | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ETHANOL, GLYCEROL, ... | | Authors: | Wang, S, Eisenberg, D, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2002-10-22 | | Release date: | 2003-04-22 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of a pantothenate
synthetase from M. tuberculosis and its
complexes with substrates and a
reaction intermediate
Protein Sci., 12, 2003
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1N2H
 | | Crystal Structure of a Pantothenate Synthetase from M. tuberculosis in complex with a reaction intermediate, pantoyl adenylate | | Descriptor: | ETHANOL, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Wang, S, Eisenberg, D, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2002-10-22 | | Release date: | 2003-04-22 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of a pantothenate
synthetase from M. tuberculosis and its
complexes with substrates and a
reaction intermediate
Protein Sci., 12, 2003
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1N2I
 | | Crystal Structure of Pantothenate Synthetase from M. tuberculosis in complex with a reaction intermediate, pantoyl adenylate, different occupancies of pantoyl adenylate | | Descriptor: | ETHANOL, GLYCEROL, PANTOYL ADENYLATE, ... | | Authors: | Wang, S, Eisenberg, D, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2002-10-22 | | Release date: | 2003-04-22 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of a pantothenate
synthetase from M. tuberculosis and its
complexes with substrates and a
reaction intermediate
Protein Sci., 12, 2003
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1MOP
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1N2E
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1N2J
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1IHO
 | | CRYSTAL APO-STRUCTURE OF PANTOTHENATE SYNTHETASE FROM E. COLI | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, PANTOATE--BETA-ALANINE LIGASE | | Authors: | von Delft, F, Lewendon, A, Dhanaraj, V, Blundell, T.L, Abell, C, Smith, A. | | Deposit date: | 2001-04-19 | | Release date: | 2001-05-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The crystal structure of E. coli pantothenate synthetase confirms it as a member of the cytidylyltransferase superfamily.
Structure, 9, 2001
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5QDI
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000157a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(2-phenylethyl)methanesulfonamide, 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 (1.623 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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