4C0C
| Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(2,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide. | Descriptor: | 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | Deposit date: | 2013-08-01 | Release date: | 2014-08-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency. J.Med.Chem., 57, 2014
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6BTL
| Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor RD117 1-[2-(Piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole | Descriptor: | 1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Bryson, S, De Gasparo, R, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2017-12-06 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.797 Å) | Cite: | Biological Evaluation and X-ray Co-crystal Structures of Cyclohexylpyrrolidine Ligands for Trypanothione Reductase, an Enzyme from the Redox Metabolism of Trypanosoma. ChemMedChem, 13, 2018
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6BU7
| Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor RD130 1-[2-(Piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole | Descriptor: | 1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Bryson, S, De Gasparo, R, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2017-12-08 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Biological Evaluation and X-ray Co-crystal Structures of Cyclohexylpyrrolidine Ligands for Trypanothione Reductase, an Enzyme from the Redox Metabolism of Trypanosoma. ChemMedChem, 13, 2018
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2WOV
| Trypanosoma brucei trypanothione reductase with bound NADP. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SODIUM ION, ... | Authors: | Alphey, M.S, Fairlamb, A.H. | Deposit date: | 2009-07-30 | Release date: | 2010-08-04 | 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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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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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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1N2E
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1N2J
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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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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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3DWC
| Trypanosoma Cruzi Metallocarboxypeptidase 1 | Descriptor: | ALANINE, COBALT (II) ION, GLYCEROL, ... | Authors: | Niemirowicz, G, Fernandez, D, Sola, M, Cazzulo, J.J, Aviles, F.X, Gomis-Ruth, F.X. | Deposit date: | 2008-07-22 | Release date: | 2008-09-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The molecular analysis of Trypanosoma cruzi metallocarboxypeptidase 1 provides insight into fold and substrate specificity Mol.Microbiol., 70, 2008
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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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1MOP
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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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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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4I71
| Crystal structure of the Trypanosoma brucei Inosine-Adenosine-Guanosine nucleoside hydrolase in complex with a trypanocidal compound | Descriptor: | (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)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: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.28 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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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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5QDW
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000465a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-methoxy-N-[(1R)-1-phenylethyl]acetamide, 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 (2.212 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QED
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000538a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-chloranyl-~{N}-methyl-pyridine-2-carboxamide, 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 (1.755 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QEV
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000603b | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-(4-chlorophenyl)-1H-pyrazol-5-amine, 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 (1.723 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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