6AY6
 
 | | Naegleria fowleri CYP51-voriconazole complex | | Descriptor: | CYP51, sterol 14alpha-demethylase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2017-09-07 | | Release date: | 2017-11-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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6AYB
 | | Naegleria fowleri CYP51-ketoconazole complex | | Descriptor: | 1,2-ETHANEDIOL, 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, CALCIUM ION, ... | | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2017-09-08 | | Release date: | 2017-11-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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6AYC
 | | Naegleria fowleri CYP51-itraconazole complex | | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, PROTOPORPHYRIN IX CONTAINING FE, Protein CYP51 | | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2017-09-08 | | Release date: | 2017-11-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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6AY4
 | | Naegleria fowleri CYP51-fluconazole complex | | Descriptor: | 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, CYP51, ... | | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2017-09-07 | | Release date: | 2017-11-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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5TL8
 | | Naegleria fowleri CYP51-posaconazole complex | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, POSACONAZOLE, ... | | Authors: | Podust, L.M, Jennings, G, Calvet-Alvarez, C, Debnath, A. | | Deposit date: | 2016-10-10 | | Release date: | 2017-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structure of the Naegleria fowleri CYP51 at 1.7 Angstroms resolution
To be published
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4CCQ
 | | Crystal structure of the thioredoxin reductase from Entamoeba histolytica with NADP | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Parsonage, D, Kells, P.M, Hirata, K, Debnath, A, Poole, L.B, McKerrow, J.H, Reed, S.L, Podust, L.M. | | Deposit date: | 2013-10-24 | | Release date: | 2014-11-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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4CCR
 | | Crystal structure of the thioredoxin reductase apoenzyme from Entamoeba histolytica in the absence of the NADP cofactor | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GOLD ION, THIOREDOXIN REDUCTASE | | Authors: | Parsonage, D, Kells, P.M, Hirata, K, Debnath, A, Poole, L.B, McKerrow, J.H, Reed, S.L, Podust, L.M. | | Deposit date: | 2013-10-25 | | Release date: | 2014-11-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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4CBQ
 | | Crystal structure of the thioredoxin reductase from Entamoeba histolytica with auranofin Au(I) bound to Cys286 | | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GOLD ION, ... | | Authors: | Parsonage, D, Kells, P.M, Hirata, K, Debnath, A, Poole, L.B, McKerrow, J.H, Reed, S.L, Podust, L.M. | | Deposit date: | 2013-10-16 | | Release date: | 2014-11-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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4CW9
 | | Entamoeba histolytica thiredoxin C34S mutant | | Descriptor: | THIOREDOXIN | | Authors: | Parsonage, D, Kells, P.M, Vieira, D.F, Hirata, K, Debnath, A, Poole, L.B, McKerrow, J.H, Reed, S.L, Podust, L.M. | | Deposit date: | 2014-04-01 | | Release date: | 2015-05-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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6Q2C
 | | Domain-swapped dimer of Acanthamoeba castellanii CYP51 | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Obtusifoliol 14alphademethylase, ... | | Authors: | Sharma, V, Podust, L.M. | | Deposit date: | 2019-08-07 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
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7RKT
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7RKW
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7RKR
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4UP3
 | | Crystal structure of the mutant C140S,C286Q thioredoxin reductase from Entamoeba histolytica | | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Podust, L.M, Vieira, D.F. | | Deposit date: | 2014-06-11 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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6UW2
 | | Clotrimazole bound complex of Acanthamoeba castellanii CYP51 | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, GUANIDINE, Obtusifoliol 14alphademethylase, ... | | Authors: | Sharma, V, Podust, L.M. | | Deposit date: | 2019-11-04 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
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6UX0
 | | Isavuconazole bound complex of Acanthamoeba castellanii CYP51 | | Descriptor: | 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile, FE (III) ION, Obtusifoliol 14alphademethylase, ... | | Authors: | Sharma, V, Podust, L.M. | | Deposit date: | 2019-11-06 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
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4A65
 | | Crystal structure of the thioredoxin reductase from Entamoeba histolytica with AuCN | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GOLD ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Podust, L.M. | | Deposit date: | 2011-10-31 | | Release date: | 2012-11-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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4A5L
 | | Crystal structure of the thioredoxin reductase from Entamoeba histolytica | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | | Authors: | Podust, L.M. | | Deposit date: | 2011-10-25 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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