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4KLB
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BU of 4klb by Molmil
Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176
分子名称: 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide, Cruzipain
著者Fernandes, W.B, Montanari, C.A, Mckerrow, J.H.
登録日2013-05-07
公開日2013-09-18
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay.
Plos Negl Trop Dis, 7, 2013
4UQH
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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.
分子名称: (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, ...
著者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.
登録日2014-06-23
公開日2014-08-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
J.Med.Chem., 57, 2014
4UVR
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Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51
分子名称: 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, ...
著者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.
登録日2014-08-08
公開日2014-11-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
7JUJ
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Cruzain bound to Gallinamide inhibitor
分子名称: Cruzipain, POTASSIUM ION, gallinamide A, ...
著者Silva, E.B, Sharma, V, Alvarez, L.H, Gerwick, W.H, McKerrow, J.H, Podust, L.M.
登録日2020-08-19
公開日2021-08-25
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
4W5B
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BU of 4w5b by Molmil
Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide)
分子名称: Cruzipain, N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
著者Tochowicz, A, McKerrow, J.H, Craik, C.S.
登録日2014-08-17
公開日2015-03-04
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.701 Å)
主引用文献Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease.
To Be Published
4XUI
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BU of 4xui by Molmil
Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669)
分子名称: 1,2-ETHANEDIOL, Cruzipain, N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
著者Tochowicz, A, McKerrow, J.H.
登録日2015-01-26
公開日2015-03-11
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.508 Å)
主引用文献Synthesis and Evaluation of Oxyguanidine Analogues of the Cysteine Protease Inhibitor WRR-483 against Cruzain.
Acs Med.Chem.Lett., 7, 2016
6AYC
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Naegleria fowleri CYP51-itraconazole complex
分子名称: 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
著者Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M.
登録日2017-09-08
公開日2017-11-22
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
6AY4
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Naegleria fowleri CYP51-fluconazole complex
分子名称: 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, CYP51, ...
著者Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M.
登録日2017-09-07
公開日2017-11-22
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
4PI3
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Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666)
分子名称: Cruzipain, N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
著者Tochowicz, A, McKerrow, J.H.
登録日2014-05-08
公開日2014-11-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Synthesis and Evaluation of Oxyguanidine Analogues of the Cysteine Protease Inhibitor WRR-483 against Cruzain.
Acs Med.Chem.Lett., 7, 2016
4QH6
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BU of 4qh6 by Molmil
Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE
分子名称: Cruzipain, N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide
著者Fernandes, W.B, Montanari, C.A, McKerrow, J.H.
登録日2014-05-27
公開日2015-08-05
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (3.13 Å)
主引用文献Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors.
Plos Negl Trop Dis, 9, 2015
6AY6
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Naegleria fowleri CYP51-voriconazole complex
分子名称: CYP51, sterol 14alpha-demethylase, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M.
登録日2017-09-07
公開日2017-11-22
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
6AYB
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BU of 6ayb by Molmil
Naegleria fowleri CYP51-ketoconazole complex
分子名称: 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, ...
著者Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M.
登録日2017-09-08
公開日2017-11-22
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
3I06
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BU of 3i06 by Molmil
Crystal structure of cruzain covalently bound to a purine nitrile
分子名称: 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile, Cruzipain
著者Ferreira, R.S, Shoichet, B.K, McKerrow, J.H.
登録日2009-06-24
公開日2009-12-15
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Identification and optimization of inhibitors of trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB.
J.Med.Chem., 53, 2010
2WUZ
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BU of 2wuz by Molmil
X-ray structure of CYP51 from Trypanosoma cruzi in complex with fluconazole in alternative conformation
分子名称: 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, LANOSTEROL 14-ALPHA-DEMETHYLASE, PUTATIVE, ...
著者Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M.
登録日2009-10-11
公開日2009-10-20
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
2X2N
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X-ray structure of cyp51 from trypanosoma brucei in complex with posaconazole in two different conformations
分子名称: LANOSTEROL 14-ALPHA-DEMETHYLASE, POSACONAZOLE, PROTOPORPHYRIN IX CONTAINING FE
著者Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M.
登録日2010-01-14
公開日2010-02-02
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
1F29
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CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (I)
分子名称: 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE, CRUZAIN
著者Brinen, L.S, Hansell, E, Roush, W.R, McKerrow, J.H, Fletterick, R.J.
登録日2000-05-23
公開日2000-07-26
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease.
Structure Fold.Des., 8, 2000
1F2A
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CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (II)
分子名称: 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE, CRUZAIN
著者Brinen, L.S, Hansell, E, Roush, W.R, McKerrow, J.H, Fletterick, R.J.
登録日2000-05-23
公開日2000-07-26
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease.
Structure Fold.Des., 8, 2000
1F2B
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CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (III)
分子名称: 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER, CRUZAIN
著者Brinen, L.S, Hansell, E, Roush, W.R, McKerrow, J.H, Fletterick, R.J.
登録日2000-05-23
公開日2000-07-26
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease.
Structure Fold.Des., 8, 2000
1F2C
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CRYSTAL STRUCTURE ANALYSIS OF CRYZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (IV)
分子名称: 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE, CRUZAIN
著者Brinen, L.S, Hansell, E, Roush, W.R, McKerrow, J.H, Fletterick, R.J.
登録日2000-05-23
公開日2000-07-26
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease.
Structure Fold.Des., 8, 2000
2WX2
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X-RAY STRUCTURE OF CYP51 FROM THE HUMAN PATHOGEN TRYPANOSOMA CRUZI IN COMPLEX WITH FLUCONAZOLE
分子名称: 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
著者Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M.
登録日2009-10-31
公開日2009-11-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
2WV2
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X-ray structure of CYP51 from the human pathogen Trypanosoma brucei in complex with fluconazole
分子名称: 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
著者Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M.
登録日2009-10-12
公開日2009-11-10
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
6J9Q
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Crystal structure of Trypanosoma brucei gambiense glycerol kinase complex with AMP-PNP.
分子名称: GLYCEROL, Glycerol kinase, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者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.
登録日2019-01-24
公開日2020-01-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Reaction mechanism of the reverse reaction of African human trypanosomes glycerol kinase.
To Be Published
6J9V
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Crystal structure of Trypanosoma brucei gambiense glycerol kinase complex with ADP.
分子名称: ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, Glycerol kinase
著者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.
登録日2019-01-24
公開日2020-01-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Reaction mechanism of the reverse reaction of African human trypanosomes glycerol kinase.
To Be Published
2OUL
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The Structure of Chagasin in Complex with a Cysteine Protease Clarifies the Binding Mode and Evolution of a New Inhibitor Family
分子名称: Chagasin, Falcipain 2
著者Wang, S.X, Chand, K, Huang, R, Whisstock, J, Jacobelli, J, Fletterick, R.J, Rosenthal, P.J, McKerrow, J.H.
登録日2007-02-11
公開日2008-02-26
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The structure of chagasin in complex with a cysteine protease clarifies the binding mode and evolution of an inhibitor family.
Structure, 15, 2007
4C27
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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-fluoro-4-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)benzamide
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide, ...
著者Vieira, D.F, Calvet, C.M, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M.
登録日2013-08-16
公開日2014-09-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献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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