Author results

1F29
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CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (I)
Descriptor:CRUZAIN, 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE
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 (2.15 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
1F2A
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CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (II)
Descriptor:CRUZAIN, 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE
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
1F2B
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CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (III)
Descriptor:CRUZAIN, 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER
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
1F2C
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CRYSTAL STRUCTURE ANALYSIS OF CRYZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (IV)
Descriptor:CRUZAIN, 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE
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
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
Descriptor:Falcipain 2, Chagasin
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:2018-01-24
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
2WUZ
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X-RAY STRUCTURE OF CYP51 FROM TRYPANOSOMA CRUZI IN COMPLEX WITH FLUCONAZOLE IN ALTERNATIVE CONFORMATION
Descriptor:LANOSTEROL 14-ALPHA-DEMETHYLASE, PUTATIVE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Chen, C.-K., Leung, S.S.F., Guilbert, C., Jacobson, M., McKerrow, J.H., Podust, L.M.
Deposit date:2009-10-11
Release date:2009-10-20
Last modified:2012-04-11
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
2WV2
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X-RAY STRUCTURE OF CYP51 FROM THE HUMAN PATHOGEN TRYPANOSOMA BRUCEI IN COMPLEX WITH FLUCONAZOLE
Descriptor:LANOSTEROL 14-ALPHA-DEMETHYLASE, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, 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:2012-05-30
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
2WX2
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X-RAY STRUCTURE OF CYP51 FROM THE HUMAN PATHOGEN TRYPANOSOMA CRUZI IN COMPLEX WITH FLUCONAZOLE
Descriptor:LANOSTEROL 14-ALPHA-DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL
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:2012-04-11
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
2X2N
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X-RAY STRUCTURE OF CYP51 FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH POSACONAZOLE IN TWO DIFFERENT CONFORMATIONS
Descriptor:LANOSTEROL 14-ALPHA-DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, POSACONAZOLE
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:2012-04-11
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
3I06
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CRYSTAL STRUCTURE OF CRUZAIN COVALENTLY BOUND TO A PURINE NITRILE
Descriptor:Cruzipain, 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile
Authors:Ferreira, R.S., Shoichet, B.K., McKerrow, J.H.
Deposit date:2009-06-24
Release date:2009-12-15
Last modified:2011-07-13
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
4BMM
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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',3, 5'-TRIFLUORO-(1,1'-BIPHENYL)-4-CARBOXAMIDE
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, 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
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:2014-09-10
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
4BY0
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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)-3,3'- DIFLUORO-(1,1'-BIPHENYL)-4-CARBOXAMIDE
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide
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:2014-06-18
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
4C0C
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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-(2,4-DIFLUOROPHENYL)PIPERAZIN-1-YL)-2-FLUOROBENZAMIDE.
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, 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, ...
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:2014-09-10
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
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
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide, ...
Authors: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.
Deposit date:2013-08-16
Release date:2014-09-03
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
4C28
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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-(4-CHLOROPHENYL)PIPERAZIN-1-YL)-2-FLUOROBENZAMIDE.
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, (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, ...
Authors: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.
Deposit date:2013-08-16
Release date:2014-09-03
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
4CBQ
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CRYSTAL STRUCTURE OF THE THIOREDOXIN REDUCTASE FROM ENTAMOEBA HISTOLYTICA WITH AURANOFIN AU(I) BOUND TO CYS286
Descriptor:THIOREDOXIN REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE 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:2016-04-06
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
4CCQ
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CRYSTAL STRUCTURE OF THE THIOREDOXIN REDUCTASE FROM ENTAMOEBA HISTOLYTICA WITH NADP
Descriptor:THIOREDOXIN REDUCTASE, 1,2-ETHANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
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:2016-04-06
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
4CCR
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CRYSTAL STRUCTURE OF THE THIOREDOXIN REDUCTASE APOENZYME FROM ENTAMOEBA HISTOLYTICA IN THE ABSENCE OF THE NADP COFACTOR
Descriptor:THIOREDOXIN REDUCTASE, GOLD 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:2013-10-25
Release date:2014-11-05
Last modified:2016-04-06
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
4CW9
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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:2016-04-06
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
4KLB
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CRYSTAL STRUCTURE OF CRUZAIN IN COMPLEX WITH THE NON-COVALENT INHIBITOR NEQUIMED176
Descriptor:Cruzipain, 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide
Authors:Fernandes, W.B., Montanari, C.A., Mckerrow, J.H.
Deposit date:2013-05-07
Release date:2013-09-18
Last modified:2017-11-15
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
4PI3
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CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO VINYL SULFONE ANALOG OF WRR-483 (WRR-666)
Descriptor: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
Authors:Tochowicz, A., McKerrow, J.H.
Deposit date:2014-05-08
Release date:2014-11-12
Last modified:2016-02-10
Method:X-RAY DIFFRACTION (1.27 Å)
Cite: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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CRYSTAL STRUCTURE OF CRUZAIN WITH NITRILE INHIBITOR N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE
Descriptor:Cruzipain, N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide
Authors:Fernandes, W.B., Montanari, C.A., McKerrow, J.H.
Deposit date:2014-05-27
Release date:2015-08-05
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.13 Å)
Cite:Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors.
Plos Negl Trop Dis, 9, 2015
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.
Descriptor:STEROL 14-ALPHA DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ...
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:2014-09-10
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
4UVR
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BINDING MODE, SELECTIVITY AND POTENCY OF N-INDOLYL-OXOPYRIDINYL-4- AMINO-PROPANYL-BASED INHIBITORS TARGETING TRYPANOSOMA CRUZI CYP51
Descriptor:STEROL 14-DEMETHYLASE, CYP51, PROTOPORPHYRIN IX CONTAINING FE, ...
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:2015-01-14
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
4W5B
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CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN WITH FRAGMENT 1 (N-(1H-BENZIMIDAZOL-2-YL)-1,3-DIMETHYL-PYRAZOLE-4-CARBOXAMIDE)
Descriptor: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:2015-03-04
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease.
To Be Published
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