4KLB
 
 | | Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 | | Descriptor: | 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide, Cruzipain | | Authors: | Fernandes, W.B, Montanari, C.A, Mckerrow, J.H. | | Deposit date: | 2013-05-07 | | Release date: | 2013-09-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay.
Plos Negl Trop Dis, 7, 2013
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4PI3
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4QH6
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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: | 2024-10-23 | | 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: | 2024-10-23 | | 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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7JUJ
 | | Cruzain bound to Gallinamide inhibitor | | Descriptor: | Cruzipain, POTASSIUM ION, gallinamide A, ... | | Authors: | Silva, E.B, Sharma, V, Alvarez, L.H, Gerwick, W.H, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2020-08-19 | | Release date: | 2021-08-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
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4W5C
 | | Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide). | | Descriptor: | 4,6-difluoro-1,3-benzothiazol-2-amine, Cruzipain, N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide, ... | | Authors: | Tochowicz, A, McKerrow, J.H, Craik, C.S. | | Deposit date: | 2014-08-17 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.27 Å) | | Cite: | Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease.
To Be Published
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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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4W5B
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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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3I06
 | | Crystal structure of cruzain covalently bound to a purine nitrile | | Descriptor: | 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile, Cruzipain | | Authors: | Ferreira, R.S, Shoichet, B.K, McKerrow, J.H. | | Deposit date: | 2009-06-24 | | Release date: | 2009-12-15 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Identification and optimization of inhibitors of trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB.
J.Med.Chem., 53, 2010
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4XUI
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4UQH
 | | 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-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide. | | Descriptor: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE, ... | | 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: | 2014-06-23 | | Release date: | 2014-08-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.43 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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4UVR
 | | Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51 | | Descriptor: | Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-DEMETHYLASE, ... | | Authors: | Vieira, D.F, Choi, J.Y, Calvet, C.M, Gut, J, Kellar, D, Siqueira-Neto, J.L, Johnston, J.B, McKerrow, J.H, Roush, W.R, Podust, L.M. | | Deposit date: | 2014-08-08 | | Release date: | 2014-11-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
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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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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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1F29
 | | CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (I) | | Descriptor: | 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE, CRUZAIN | | Authors: | Brinen, L.S, Hansell, E, Roush, W.R, McKerrow, J.H, Fletterick, R.J. | | Deposit date: | 2000-05-23 | | Release date: | 2000-07-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease.
Structure Fold.Des., 8, 2000
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2OUL
 | | The Structure of Chagasin in Complex with a Cysteine Protease Clarifies the Binding Mode and Evolution of a New Inhibitor Family | | Descriptor: | Chagasin, Falcipain 2 | | Authors: | Wang, S.X, Chand, K, Huang, R, Whisstock, J, Jacobelli, J, Fletterick, R.J, Rosenthal, P.J, McKerrow, J.H. | | Deposit date: | 2007-02-11 | | Release date: | 2008-02-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of chagasin in complex with a cysteine protease clarifies the binding mode and evolution of an inhibitor family.
Structure, 15, 2007
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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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1F2A
 | | CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (II) | | Descriptor: | 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE, CRUZAIN | | Authors: | Brinen, L.S, Hansell, E, Roush, W.R, McKerrow, J.H, Fletterick, R.J. | | Deposit date: | 2000-05-23 | | Release date: | 2000-07-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease.
Structure Fold.Des., 8, 2000
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1F2B
 | | CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (III) | | Descriptor: | 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER, CRUZAIN | | Authors: | Brinen, L.S, Hansell, E, Roush, W.R, McKerrow, J.H, Fletterick, R.J. | | Deposit date: | 2000-05-23 | | Release date: | 2000-07-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease.
Structure Fold.Des., 8, 2000
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1F2C
 | | CRYSTAL STRUCTURE ANALYSIS OF CRYZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (IV) | | Descriptor: | 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE, CRUZAIN | | Authors: | Brinen, L.S, Hansell, E, Roush, W.R, McKerrow, J.H, Fletterick, R.J. | | Deposit date: | 2000-05-23 | | Release date: | 2000-07-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease.
Structure Fold.Des., 8, 2000
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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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6J9Q
 | | Crystal structure of Trypanosoma brucei gambiense glycerol kinase complex with AMP-PNP. | | Descriptor: | GLYCEROL, Glycerol kinase, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Balogun, E.O, Chishima, T, Ichinose, M, Inaoka, D.K, Kido, Y, Ibrahim, B, de Koning, H, McKerrow, J.H, Watanabe, Y, Nozaki, T, Michels, P.A.M, Harada, S, Kita, K, Shiba, T. | | Deposit date: | 2019-01-24 | | Release date: | 2020-01-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Reaction mechanism of the reverse reaction of African human trypanosomes glycerol kinase.
To Be Published
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6J9V
 | | Crystal structure of Trypanosoma brucei gambiense glycerol kinase complex with ADP. | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, Glycerol kinase | | Authors: | Balogun, E.O, Chishima, T, Ichinose, M, Inaoka, D.K, Kido, Y, Ibrahim, B, de Koning, H, McKerrow, J.H, Watanabe, Y, Nozaki, T, Michels, P.A.M, Harada, S, Kita, K, Shiba, T. | | Deposit date: | 2019-01-24 | | Release date: | 2020-01-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Reaction mechanism of the reverse reaction of African human trypanosomes glycerol kinase.
To Be Published
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