Author results

1M6F
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STRONG BINDING IN THE DNA MINOR GROOVE BY AN AROMATIC DIAMIDINE WITH A SHAPE THAT DOES NOT MATCH THE CURVATURE OF THE GROOVE
Descriptor:DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION, 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[AMINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM
Authors:Nguyen, B., Lee, M.P.H., Hamelberg, D., Joubert, A., Bailly, C., Brun, R., Neidle, S., Wilson, W.D.
Deposit date:2002-07-16
Release date:2002-11-15
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Strong Binding in the DNA Minor Groove by an Aromatic Diamidine With a Shape That Does Not Match the Curvature of the Groove
J.Am.Chem.Soc., 124, 2002
1VYQ
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NOVEL INHIBITORS OF PLASMODIUM FALCIPARUM DUTPASE PROVIDE A PLATFORM FOR ANTI-MALARIAL DRUG DESIGN
Descriptor:DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE, 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE
Authors:Whittingham, J.L., Leal, I., Kasinathan, G., Nguyen, C., Bell, E., Jones, A.F., Berry, C., Benito, A., Turkenburg, J.P., Dodson, E.J., Ruiz Perez, L.M., Wilkinson, A.J., Johansson, N.G., Brun, R., Gilbert, I.H., Gonzalez Pacanowska, D., Wilson, K.S.
Deposit date:2004-05-05
Release date:2005-05-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Dutpase as a Platform for Antimalarial Drug Design: Structural Basis for the Selectivity of a Class of Nucleoside Inhibitors.
Structure, 13, 2005
2Y8C
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PLASMODIUM FALCIPARUM DUTPASE IN COMPLEX WITH A TRITYL LIGAND
Descriptor:DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE, (2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyethyl)-4-trityloxy-butanamide, SULFATE ION
Authors:Baragana, B., McCarthy, O., Sanchez, P., Bosch, C., Kaiser, M., Brun, R., Whittingham, J.L., Roberts, S., Zhou, X.-X., Wilson, K.S., Johansson, N.G., Gonzalez-Pacanowska, D., Gilbert, I.H.
Deposit date:2011-02-04
Release date:2012-03-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Beta-Branched Acyclic Nucleoside Analogues as Inhibitors of Plasmodium Falciparum Dutpase
Bioorg.Med.Chem., 19, 2011
3T60
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5'-DIPHENYL NUCLEOSIDE INHIBITORS OF PLASMODIUM FALCIPARUM DUTPASE
Descriptor:Deoxyuridine 5'-triphosphate nucleotidohydrolase, putative, 2',5'-dideoxy-5'-(tritylamino)uridine, ...
Authors:Hampton, S.E., Baragana, B., Schipani, A., Bosch-Navarrete, C., Musso-Buendia, A., Recio, E., Kaiser, M., Whittingham, J.L., Roberts, S.M., Shevtsov, M., Brannigan, J.A., Kahnberg, P., Brun, R., Wilson, K.S., Gonzalez-Pacanowska, D., Johansson, N.G., Gilbert, I.H.
Deposit date:2011-07-28
Release date:2012-08-29
Method:X-RAY DIFFRACTION (2.396 Å)
Cite:Design, synthesis, and evaluation of 5'-diphenyl nucleoside analogues as inhibitors of the Plasmodium falciparum dUTPase.
Chemmedchem, 6, 2011
3T64
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5'-DIPHENYL NUCLEOSIDE INHIBITORS OF PLASMODIUM FALCIPARUM DUTPASE
Descriptor:Deoxyuridine 5'-triphosphate nucleotidohydrolase, putative, 5'-(BENZHYDRYLAMINO)-2',5'-DIDEOXYURIDINE, ...
Authors:Hampton, S.E., Baragana, B., Schipani, A., Bosch-Navarrete, C., Musso-Buendia, A., Recio, E., Kaiser, M., Whittingham, J.L., Roberts, S.M., Shevtsov, M., Brannigan, J.A., Kahnberg, P., Brun, R., Wilson, K.S., Gonzalez-Pacanowska, D., Johansson, N.G., Gilbert, I.H.
Deposit date:2011-07-28
Release date:2012-08-29
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Design, synthesis, and evaluation of 5'-diphenyl nucleoside analogues as inhibitors of the Plasmodium falciparum dUTPase.
Chemmedchem, 6, 2011
3T6Y
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5'-DIPHENYL NUCLEOSIDE INHIBITORS OF PLASMODIUM FALCIPARUM DUTPASE
Descriptor:Deoxyuridine 5'-triphosphate nucleotidohydrolase, putative, peptide ALA-HIS-ALA, ...
Authors:Hampton, S.E., Baragana, B., Schipani, A., Bosch-Navarrete, C., Musso-Buendia, A., Recio, E., Kaiser, M., Whittingham, J.L., Roberts, S.M., Shevtsov, M., Brannigan, J.A., Kahnberg, P., Brun, R., Wilson, K.S., Gonzalez-Pacanowska, D., Johansson, N.G., Gilbert, I.H.
Deposit date:2011-07-29
Release date:2012-08-29
Last modified:2019-10-09
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Design, synthesis, and evaluation of 5'-diphenyl nucleoside analogues as inhibitors of the Plasmodium falciparum dUTPase.
Chemmedchem, 6, 2011
3T70
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5'-DIPHENYL NUCLEOSIDE INHIBITORS OF PLASMODIUM FALCIPARUM DUTPASE
Descriptor:Deoxyuridine 5'-triphosphate nucleotidohydrolase, putative, PEPTIDE GLY-HIS-GLY, ...
Authors:Hampton, S.E., Baragana, B., Schipani, A., Bosch-Navarrete, C., Musso-Buendia, A., Recio, E., Kaiser, M., Whittingham, J.L., Roberts, S.M., Shevtsov, M., Brannigan, J.A., Kahnberg, P., Brun, R., Wilson, K.S., Gonzalez-Pacanowska, D., Johansson, N.G., Gilbert, I.H.
Deposit date:2011-07-29
Release date:2012-08-29
Last modified:2019-10-09
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, synthesis, and evaluation of 5'-diphenyl nucleoside analogues as inhibitors of the Plasmodium falciparum dUTPase.
Chemmedchem, 6, 2011
4IGE
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CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM FABI COMPLEXED WITH NAD AND INHIBITOR 7-(4-CHLORO-2-HYDROXYPHENOXY)-4-METHYL-2H-CHROMEN-2-ONE
Descriptor:Enoyl-acyl carrier reductase, 7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Kostrewa, D., Perozzo, R.
Deposit date:2012-12-17
Release date:2013-11-06
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design, Synthesis, and Biological and Crystallographic Evaluation of Novel Inhibitors of Plasmodium falciparum Enoyl-ACP-reductase (PfFabI)
J.Med.Chem., 56, 2013
4IGF
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CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM FABI COMPLEXED WITH NAD AND INHIBITOR 3-(4-CHLORO-2-HYDROXYPHENOXY)-7-HYDROXY-2H-CHROMEN-2-ONE
Descriptor:Enoyl-acyl carrier reductase, 3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-one, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Kostrewa, D., Perozzo, R.
Deposit date:2012-12-17
Release date:2013-11-06
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design, Synthesis, and Biological and Crystallographic Evaluation of Novel Inhibitors of Plasmodium falciparum Enoyl-ACP-reductase (PfFabI)
J.Med.Chem., 56, 2013
3JSU
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QUADRUPLE MUTANT(N51I+C59R+S108N+I164L) PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE(PFDHFR-TS) COMPLEXED WITH QN254, NADPH, AND DUMP
Descriptor:Dihydrofolate reductase-thymidylate synthase, 5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Chitnumsub, P., Maneeruttanarungroj, C., Kamchonwongpaisan, S., Yuthavong, Y., Diagana, T.T.
Deposit date:2009-09-11
Release date:2010-07-28
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Preclinical evaluation of the antifolate QN254, 5-chloro- N'6'-(2,5-dimethoxy-benzyl)-quinazoline-2,4,6-triamine, as an antimalarial drug candidate
Antimicrob.Agents Chemother., 54, 2010
4NEV
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CRYSTAL STRUCTURE OF TRYPANOTHIONE REDUCTASE FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH INHIBITOR EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE)
Descriptor:Trypanothione reductase, FLAVIN-ADENINE DINUCLEOTIDE, 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, ...
Authors:Persch, E., Bryson, S., Pai, E.F., Krauth-Siegel, R.L., Diederich, F.
Deposit date:2013-10-30
Release date:2014-05-14
Last modified:2014-08-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.
Chemmedchem, 9, 2014
4NEW
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CRYSTAL STRUCTURE OF TRYPANOTHIONE REDUCTASE FROM TRYPANOSOMA CRUZI IN COMPLEX WITH INHIBITOR EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE)
Descriptor:Trypanothione reductase, putative, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Persch, E., Bryson, S., Pai, E.F., Krauth-Siegel, R.L., Diederich, F.
Deposit date:2013-10-30
Release date:2014-05-14
Last modified:2014-08-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.
Chemmedchem, 9, 2014
6EX8
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CRYSTAL STRUCTURE OF RHODESAIN IN COMPLEX WITH A MACROLACTAM INHIBITOR
Descriptor:Cysteine protease, (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL
Authors:Dietzel, U., Kisker, C.
Deposit date:2017-11-07
Release date:2018-04-11
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6EXO
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CRYSTAL STRUCTURE OF RHODESAIN IN COMPLEX WITH A MACROLACTAM INHIBITOR
Descriptor:Cysteine protease, 1,2-ETHANEDIOL, (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
Authors:Dietzel, U., Kisker, C.
Deposit date:2017-11-08
Release date:2018-04-11
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6EXQ
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CRYSTAL STRUCTURE OF RHODESAIN IN COMPLEX WITH A MACROLACTAM INHIBITOR
Descriptor:Cysteine protease, 1,2-ETHANEDIOL, (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
Authors:Dietzel, U., Kisker, C.
Deposit date:2017-11-08
Release date:2018-04-11
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6EZP
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CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-CHLORO-N-(1-CYANOCYCLOPROPYL)-5-OXO-12,17-DIOXA-4-AZATRICYCLO[16.2.2.06,11]DOCOSA-1(21),6(11),7,9,14,18(22),19-HEPTAENE-3-CARBOXAMIDE
Descriptor:Cathepsin L1, (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, GLYCEROL
Authors:Banner, D.W., Benz, J., Kuglstatter, A.
Deposit date:2017-11-16
Release date:2018-04-11
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6EZX
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CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-CHLORO-N-(1-CYANOCYCLOPROPYL)-5-OXO-17-OXA-4-AZATRICYCLO[16.2.2.06,11]DOCOSA-1(21),6,8,10,14,18(22),19-HEPTAENE-3-CARBOXAMIDE
Descriptor:Cathepsin L1, (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
Authors:Banner, D.W., Benz, J., Kuglstatter, A.
Deposit date:2017-11-16
Release date:2018-04-11
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6F06
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CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(AZETIDIN-3-YL)-19-CHLORO-N-(1-CYANOCYCLOPROPYL)-5-OXO-12,17-DIOXA-4-AZATRICYCLO[16.2.2.06,11]DOCOSA-1(21),6,8,10,14,18(22),19-HEPTAENE-3-CARBOXAMIDE
Descriptor:Cathepsin L1, (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, ZINC ION, ...
Authors:Kuglstatter, A., Stihle, M.
Deposit date:2017-11-17
Release date:2018-04-11
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6BTL
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CRYSTAL STRUCTURE OF TRYPANOTHIONE REDUCTASE FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH INHIBITOR RD117 1-[2-(PIPERAZIN-1-YL)ETHYL]-5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE
Descriptor:Trypanothione reductase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, ...
Authors:Bryson, S., De Gasparo, R., Krauth-Siegel, R.L., Diederich, F., Pai, E.F.
Deposit date:2017-12-06
Release date:2018-06-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.797 Å)
Cite:Biological Evaluation and X-ray Co-crystal Structures of Cyclohexylpyrrolidine Ligands for Trypanothione Reductase, an Enzyme from the Redox Metabolism of Trypanosoma.
ChemMedChem, 13, 2018
6BU7
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CRYSTAL STRUCTURE OF TRYPANOTHIONE REDUCTASE FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH INHIBITOR RD130 1-[2-(PIPERIDIN-4-YL)ETHYL]-5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE
Descriptor:Trypanothione reductase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, ...
Authors:Bryson, S., De Gasparo, R., Krauth-Siegel, R.L., Diederich, F., Pai, E.F.
Deposit date:2017-12-08
Release date:2018-06-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Biological Evaluation and X-ray Co-crystal Structures of Cyclohexylpyrrolidine Ligands for Trypanothione Reductase, an Enzyme from the Redox Metabolism of Trypanosoma.
ChemMedChem, 13, 2018