7LES
 
 | | Acanthamoeba castellanii CYP51 (AcCYP51)-Imidazole complex | | Descriptor: | DI(HYDROXYETHYL)ETHER, FORMIC ACID, IMIDAZOLE, ... | | Authors: | Sharma, V, Podust, L.M. | | Deposit date: | 2021-01-15 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Homodimerization Counteracts the Detrimental Effect of Nitrogenous Heme Ligands on the Enzymatic Activity of Acanthamoeba castellanii CYP51.
Biochemistry, 61, 2022
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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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4COH
 | | Crystal structure of Trypanosoma cruzi CYP51 bound to the sulfonamide derivative of the 4-aminopyridyl-based inhibitor | | Descriptor: | 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 | | Authors: | Vieira, D.F, Choi, J.Y, Roush, W.R, Podust, L.M. | | Deposit date: | 2014-01-28 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Expanding the Binding Envelope of Cyp51 Inhibitors Targeting Trypanosoma Cruzi with 4-Aminopyridyl-Based Sulfonamide Derivatives
Chembiochem, 15, 2014
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4BMM
 | | 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)-2',3, 5'-trifluoro-(1,1'-biphenyl)-4-carboxamide | | Descriptor: | 4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Choi, J.Y, Calvet, C.M, Gunatilleke, S.S, Roush, W.R, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2013-05-09 | | Release date: | 2014-06-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.84 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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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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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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4BY0
 | | 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)-3,3'- difluoro-(1,1'-biphenyl)-4-carboxamide | | Descriptor: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Choi, J.Y, Calvet, C.M, Vierira, D.F, Gunatilleke, S.S, Cameron, M.D, McKerrow, J.H, Podust, L.M, Roush, W.R. | | Deposit date: | 2013-07-16 | | Release date: | 2014-01-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | R-Configuration of 4-Aminopyridyl-Based Inhibitors of Cyp51 Confers Superior Efficacy Against Trypanosoma Cruzi
Acs Med.Chem.Lett., 5, 2014
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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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2VKU
 | | 4,4'-Dihydroxybenzophenone Mimics Sterol Substrate in the Binding Site of Sterol 14alpha-Demethylase (CYP51) in the X-ray Structure of the Complex | | Descriptor: | CYTOCHROME P450 51, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Eddine, A.N, von Kries, J.P, Podust, M.V, Podust, L.M. | | Deposit date: | 2007-12-29 | | Release date: | 2008-03-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | X-Ray Structure of 4,4'-Dihydroxybenzophenone Mimicking Sterol Substrate in the Active Site of Sterol 14Alpha-Demethylase (Cyp51)
J.Biol.Chem., 283, 2008
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2VZM
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2VZ7
 | | Crystal structure of the YC-17-bound PikC D50N mutant | | Descriptor: | 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE, CYTOCHROME P450 MONOOXYGENASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, S, Sherman, D.H, Podust, L.M. | | Deposit date: | 2008-07-30 | | Release date: | 2008-08-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Analysis of Transient and Catalytic Desosamine Binding Pockets in Cytochrome P450 Pikc from Streptomyces Venezuelae.
J.Biol.Chem., 284, 2009
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2WI9
 | | Selective oxidation of carbolide C-H bonds by engineered macrolide P450 monooxygenase | | Descriptor: | CYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Li, S, Chaulagain, M.R, Knauff, A.R, Podust, L.M, Montgomery, J, Sherman, D.H. | | Deposit date: | 2009-05-08 | | Release date: | 2009-10-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Selective Oxidation of Carbolide C-H Bonds by an Engineered Macrolide P450 Mono-Oxygenase.
Proc.Natl.Acad.Sci.USA, 106, 2009
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2WM4
 | | X-ray structure of Mycobacterium tuberculosis cytochrome P450 CYP124 in complex with phytanic acid | | Descriptor: | (3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid, CALCIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Johnston, J.B, Kells, P.M, Podust, L.M, Ortiz de Montellano, P.R. | | Deposit date: | 2009-06-30 | | Release date: | 2009-10-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Biochemical and structural characterization of CYP124: a methyl-branched lipid omega-hydroxylase from Mycobacterium tuberculosis.
Proc. Natl. Acad. Sci. U.S.A., 106, 2009
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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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2XC3
 | | X-ray structure of Mycobacterium tuberculosis cyp125 bound to the reverse type I inhibitor | | Descriptor: | NALPHA-[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]-N-PYRIDIN-4-YL-D-TRYPTOPHANAMIDE, PROTOPORPHYRIN IX CONTAINING FE, PUTATIVE CYTOCHROME P450 125 | | Authors: | Ouellet, H, Kells, P.M, Ortiz de Montellano, P.R, Podust, L.M. | | Deposit date: | 2010-04-16 | | Release date: | 2010-11-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Reverse Type I Inhibitor of Mycobacteriumtuberculosis Cyp125A1.
Bioorg.Med.Chem.Lett., 21, 2011
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2XBK
 | | X-ray structure of the substrate-bound cytochrome P450 PimD - a polyene macrolide antibiotic pimaricin epoxidase | | Descriptor: | 4,5-DE-EPOXYPIMARICIN, PIMD PROTEIN, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Kells, P.M, Ouellet, H, Santos-Aberturas, J, Aparicio, J.F, Podust, L.M. | | Deposit date: | 2010-04-12 | | Release date: | 2010-08-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure of Cytochrome P450 Pimd Suggests Epoxidation of the Polyene Macrolide Pimaricin Occurs Via a Hydroperoxoferric Intermediate.
Chem.Biol., 17, 2010
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2WHW
 | | Selective oxidation of carbolide C-H bonds by engineered macrolide P450 monooxygenase | | Descriptor: | CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE, CYTOCHROME P450 MONOOXYGENASE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Li, S, Chaulagain, M.R, Knauff, A.R, Podust, L.M, Montgomery, J, Sherman, D.H. | | Deposit date: | 2009-05-07 | | Release date: | 2009-10-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Selective Oxidation of Carbolide C-H Bonds by an Engineered Macrolide P450 Mono-Oxygenase.
Proc.Natl.Acad.Sci.USA, 106, 2009
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2X9P
 | | X-ray structure of the substrate-free cytochrome P450 PimD - a polyene macrolide antibiotic pimaricin epoxidase | | Descriptor: | PIMD PROTEIN, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Kells, P.M, Ouellet, H, Santos-Aberturas, J, Aparicio, J.F, Podust, L.M. | | Deposit date: | 2010-03-23 | | Release date: | 2010-08-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of Cytochrome P450 Pimd Suggests Epoxidation of the Polyene Macrolide Pimaricin Occurs Via a Hydroperoxoferric Intermediate.
Chem.Biol., 17, 2010
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2X2N
 | | X-ray structure of cyp51 from trypanosoma brucei in complex with posaconazole in two different conformations | | Descriptor: | LANOSTEROL 14-ALPHA-DEMETHYLASE, POSACONAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2010-01-14 | | Release date: | 2010-02-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 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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2X5W
 | | X-ray structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with substrate cholest-4-en-3-one | | Descriptor: | (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, 1,2-ETHANEDIOL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Ouellet, H, Guan, S, Johnston, J.B, Chow, E.D, Kells, P.M, Burlingame, A.L, Cox, J.S, Podust, L.M, Ortiz de Montellano, P.R. | | Deposit date: | 2010-02-10 | | Release date: | 2010-06-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Mycobacterium Tuberculosis Cyp125A1, a Steroid C27 Monooxygenase that Detoxifies Intracellularly Generated Cholest-4-En-3-One.
Mol.Microbiol., 77, 2010
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2WM5
 | | X-ray structure of the substrate-free Mycobacterium tuberculosis cytochrome P450 CYP124 | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PUTATIVE CYTOCHROME P450 124 | | Authors: | Johnston, J.B, Kells, P.M, Podust, L.M, Ortiz de Montellano, P.R. | | Deposit date: | 2009-06-30 | | Release date: | 2009-10-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Biochemical and structural characterization of CYP124: a methyl-branched lipid omega-hydroxylase from Mycobacterium tuberculosis.
Proc. Natl. Acad. Sci. U.S.A., 106, 2009
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2XN8
 | | X-RAY STRUCTURE OF THE SUBSTRATE-FREE MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P450 CYP125 | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PUTATIVE CYTOCHROME P450 125, SULFATE ION | | Authors: | Ouellet, H, Kells, P.M, Ortiz de Montellano, P.R, Podust, L.M. | | Deposit date: | 2010-07-30 | | Release date: | 2010-11-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Reverse Type I Inhibitor of Mycobacteriumtuberculosis Cyp125A1.
Bioorg.Med.Chem.Lett., 21, 2011
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2Y5Z
 | | Mixed-function P450 MycG in complex with mycinamicin III in C2221 space group | | Descriptor: | BENZAMIDINE, GLYCEROL, MYCINAMICIN III, ... | | Authors: | Li, S, Kells, P.M, Sherman, D.H, Podust, L.M. | | Deposit date: | 2011-01-19 | | Release date: | 2012-02-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Substrate Recognition by the Multifunctional Cytochrome P450 Mycg in Mycinamicin Hydroxylation and Epoxidation Reactions.
J.Biol.Chem., 287, 2012
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