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 | | 分子名称: | 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 | | 著者 | Choi, J.Y, Calvet, C.M, Gunatilleke, S.S, Roush, W.R, McKerrow, J.H, Podust, L.M. | | 登録日 | 2013-05-09 | | 公開日 | 2014-06-11 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.84 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
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4C27
 | | 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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4CCQ
 | | Crystal structure of the thioredoxin reductase from Entamoeba histolytica with NADP | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Parsonage, D, Kells, P.M, Hirata, K, Debnath, A, Poole, L.B, McKerrow, J.H, Reed, S.L, Podust, L.M. | | 登録日 | 2013-10-24 | | 公開日 | 2014-11-05 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 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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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. | | 分子名称: | 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, ... | | 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 | 2013-08-01 | | 公開日 | 2014-08-20 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.04 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
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4CCR
 | | Crystal structure of the thioredoxin reductase apoenzyme from Entamoeba histolytica in the absence of the NADP cofactor | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, GOLD ION, THIOREDOXIN REDUCTASE | | 著者 | Parsonage, D, Kells, P.M, Hirata, K, Debnath, A, Poole, L.B, McKerrow, J.H, Reed, S.L, Podust, L.M. | | 登録日 | 2013-10-25 | | 公開日 | 2014-11-05 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | 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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4C28
 | | 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-(4-chlorophenyl)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-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 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 (2.03 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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4CBQ
 | | Crystal structure of the thioredoxin reductase from Entamoeba histolytica with auranofin Au(I) bound to Cys286 | | 分子名称: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GOLD ION, ... | | 著者 | Parsonage, D, Kells, P.M, Hirata, K, Debnath, A, Poole, L.B, McKerrow, J.H, Reed, S.L, Podust, L.M. | | 登録日 | 2013-10-16 | | 公開日 | 2014-11-05 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | 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 | | 分子名称: | THIOREDOXIN | | 著者 | Parsonage, D, Kells, P.M, Vieira, D.F, Hirata, K, Debnath, A, Poole, L.B, McKerrow, J.H, Reed, S.L, Podust, L.M. | | 登録日 | 2014-04-01 | | 公開日 | 2015-05-13 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | 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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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). | | 分子名称: | 4,6-difluoro-1,3-benzothiazol-2-amine, 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 | 2015-04-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3.27 Å) | | 主引用文献 | Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease.
To Be Published
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7S18
 | | Crystal structure of cruzain with gallinamide analog from 2-biaryl series | | 分子名称: | Cruzipain, N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide | | 著者 | Sharma, V, Podust, L.M. | | 登録日 | 2021-09-01 | | 公開日 | 2022-03-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
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7S19
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2AIM
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4UP3
 | | Crystal structure of the mutant C140S,C286Q thioredoxin reductase from Entamoeba histolytica | | 分子名称: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Podust, L.M, Vieira, D.F. | | 登録日 | 2014-06-11 | | 公開日 | 2015-07-01 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | 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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1YVB
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3BWK
 | | Crystal Structure of Falcipain-3 with Its inhibitor, K11017 | | 分子名称: | Cysteine protease falcipain-3, N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide, SULFATE ION | | 著者 | Kerr, I, Lee, J.H, Brinen, L.S. | | 登録日 | 2008-01-09 | | 公開日 | 2009-01-20 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | | 主引用文献 | Vinyl sulfones as antiparasitic agents and a structural basis for drug design.
J.Biol.Chem., 284, 2009
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2O6X
 | | Crystal Structure of ProCathepsin L1 from Fasciola hepatica | | 分子名称: | Secreted cathepsin L 1 | | 著者 | Brinen, L.S, Dalton, J.P, Geiger, S, Marion, R, Stack, C.M. | | 登録日 | 2006-12-08 | | 公開日 | 2007-12-18 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structural and functional relationships in the virulence-associated cathepsin L proteases of the parasitic liver fluke, Fasciola hepatica.
J.Biol.Chem., 283, 2008
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3HD3
 | | High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047 | | 分子名称: | (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide, 1,2-ETHANEDIOL, Cruzipain, ... | | 著者 | Kerr, I.D, Debnath, M, Brinen, L.S. | | 登録日 | 2009-05-06 | | 公開日 | 2009-10-06 | | 最終更新日 | 2021-10-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Novel non-peptidic vinylsulfones targeting the S2 and S3 subsites of parasite cysteine proteases.
Bioorg.Med.Chem.Lett., 19, 2009
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2OZ2
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2P7U
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3IUT
 | | The Crystal Structure of Cruzain in Complex with a Tetrafluorophenoxymethyl Ketone Inhibitor | | 分子名称: | (3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one, 1,2-ETHANEDIOL, Cruzipain | | 著者 | Kerr, I.D, Debnath, M, Brinen, L.S. | | 登録日 | 2009-08-31 | | 公開日 | 2010-03-02 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Nonpeptidic tetrafluorophenoxymethyl ketone cruzain inhibitors as promising new leads for chagas disease chemotherapy.
J.Med.Chem., 53, 2010
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3KKU
 | | Cruzain in complex with a non-covalent ligand | | 分子名称: | 1,2-ETHANEDIOL, Cruzipain, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide, ... | | 著者 | Ferreira, R.S, Eidam, O, Shoichet, B.K. | | 登録日 | 2009-11-06 | | 公開日 | 2010-07-07 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.
J.Med.Chem., 53, 2010
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3LXS
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1ME3
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1ME4
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7X6J
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af | | 分子名称: | 3C-like proteinase, quinoline-2-carboxylic acid | | 著者 | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | | 登録日 | 2022-03-07 | | 公開日 | 2022-07-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
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