6OEX
 
 | | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(Piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine | | Descriptor: | 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Halgas, O, De Gasparo, R, Harangozo, D, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | | Deposit date: | 2019-03-28 | | Release date: | 2019-07-31 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase.
Chemistry, 25, 2019
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8PF4
 | | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-methyl-1-(3-phenylpropyl)piperazin-1-ium | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.
J.Med.Chem., 67, 2024
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8Q0P
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8Q0E
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8PF3
 | | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.
J.Med.Chem., 67, 2024
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8PF5
 | | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Exertier, C, Antonelli, L, Fiorillo, A, Ilari, A. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.
J.Med.Chem., 67, 2024
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1AL4
 | | GRAMICIDIN D FROM BACILLUS BREVIS (N-PROPANOL SOLVATE) | | Descriptor: | GRAMICIDIN D, N-PROPANOL | | Authors: | Burkhart, B.M, Gassman, R.M, Pangborn, W.A, Duax, W.L. | | Deposit date: | 1997-06-11 | | Release date: | 1998-03-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Heterodimer Formation and Crystal Nucleation of Gramicidin D
Biophys.J., 75, 1998
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6WBN
 | | Cryo-EM structure of human Pannexin 1 channel N255A mutant, gap junction | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, CHOLESTEROL, DIACYL GLYCEROL, ... | | Authors: | Lu, W, Du, J, Ruan, Z. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.83 Å) | | Cite: | Structures of human pannexin 1 reveal ion pathways and mechanism of gating.
Nature, 584, 2020
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6WBM
 | | Cryo-EM structure of human Pannexin 1 channel N255A mutant | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, CHOLESTEROL, DIACYL GLYCEROL, ... | | Authors: | Lu, W, Du, J, Ruan, Z. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | Structures of human pannexin 1 reveal ion pathways and mechanism of gating.
Nature, 584, 2020
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6WBL
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6WBI
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6WBF
 | | Cryo-EM structure of wild type human Pannexin 1 channel | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | | Authors: | Lu, W, Du, J, Ruan, Z. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (2.83 Å) | | Cite: | Structures of human pannexin 1 reveal ion pathways and mechanism of gating.
Nature, 584, 2020
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6WBG
 | | Cryo-EM structure of human Pannexin 1 channel with its C-terminal tail cleaved by caspase-7 | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | | Authors: | Lu, W, Du, J, Ruan, Z. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | Structures of human pannexin 1 reveal ion pathways and mechanism of gating.
Nature, 584, 2020
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3NBK
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6CI9
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2GJN
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2I7P
 | | Crystal structure of human PANK3 in complex with AcCoA | | Descriptor: | ACETYL COENZYME *A, Pantothenate kinase 3 | | Authors: | Hong, B.S, Wang, L, Shen, L, Tempel, W, Loppnau, P, Finerty, P, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Park, H.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-08-31 | | Release date: | 2006-12-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structures of human pantothenate kinases. Insights into allosteric regulation and mutations linked to a neurodegeneration disorder.
J.Biol.Chem., 282, 2007
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6OEL
 | | Engineered Fab bound to IL-4 receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cytokine receptor common subunit gamma, Interleukin-4 receptor subunit alpha, ... | | Authors: | Jude, K.M, Moraga, I, Spangler, J.B, Garcia, K.C. | | Deposit date: | 2019-03-27 | | Release date: | 2019-08-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | A strategy for the selection of monovalent antibodies that span protein dimer interfaces.
J.Biol.Chem., 294, 2019
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6W29
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC013) | | Descriptor: | 3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, ... | | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | Deposit date: | 2020-03-05 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
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6W2N
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC009) | | Descriptor: | 3,5-bis(fluoranyl)-~{N}-[3-[(2-fluoranyl-4-methoxy-phenyl)sulfamoyl]phenyl]benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, ... | | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | Deposit date: | 2020-03-06 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
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6W59
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC063) | | Descriptor: | 3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Malic enzyme | | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | Deposit date: | 2020-03-12 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
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6W49
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC010) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, Malic enzyme, ... | | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | Deposit date: | 2020-03-10 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
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6W57
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC069) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Malic enzyme, ~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide | | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | Deposit date: | 2020-03-12 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
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6W53
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC070) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Malic enzyme, N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide | | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | Deposit date: | 2020-03-12 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
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6W56
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC062) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Malic enzyme, ~{N}-[3-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]phenyl]-3,5-bis(fluoranyl)benzamide | | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | Deposit date: | 2020-03-12 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
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