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4QH6
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BU of 4qh6 by Molmil
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:2023-09-20
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
5E93
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BU of 5e93 by Molmil
Crystal Structure of Trypanosoma cruzi Dihydroorotate Dehydrogenase in Complex with Neq0071
Descriptor: 1,2-ETHANEDIOL, 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione, CACODYLATE ION, ...
Authors:Rocha, J.R, Inaoka, D.K, Cheleski, J, Shiba, T, Harada, S, Montanari, C.A, Kita, K.
Deposit date:2015-10-14
Release date:2016-10-19
Last modified:2020-02-19
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Exploring Trypanosoma cruzi Dihydroorotate Dehydrogenase Active Site Plasticity for the Discovery of Potent and Selective Inhibitors with Trypanocidal Activity
To be Published
5EA9
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BU of 5ea9 by Molmil
Crystal Structure of Trypanosoma cruzi Dihydroorotate Dehydrogenase in Complex with Neq0130
Descriptor: 1,2-ETHANEDIOL, 5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione, COBALT HEXAMMINE(III), ...
Authors:Rocha, J.R, Inaoka, D.K, Cheleski, J, Shiba, T, Harada, S, Montanari, C.A, Kita, K.
Deposit date:2015-10-15
Release date:2016-10-19
Last modified:2020-02-19
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Exploring Trypanosoma cruzi Dihydroorotate Dehydrogenase Active Site Plasticity for the Discovery of Potent and Selective Inhibitors with Trypanocidal Activity
To be Published
4KLB
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BU of 4klb by Molmil
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:2023-09-20
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
3W87
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BU of 3w87 by Molmil
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-103
Descriptor: 1,2-ETHANEDIOL, 5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, CACODYLATE ION, ...
Authors:Inaoka, D.K, Hashimoto, S, Rocha, J.R, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Kuranaga, T, Shiba, T, Balogun, E.O, Sakamoto, K, Suzuki, S, Montanari, C.A, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K.
Deposit date:2013-03-12
Release date:2014-04-09
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-103
To be Published
3W88
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BU of 3w88 by Molmil
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-200
Descriptor: 1,2-ETHANEDIOL, 5-[4-(6-carboxynaphthalen-2-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, CACODYLATE ION, ...
Authors:Inaoka, D.K, Hashimoto, S, Rocha, J.R, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Kuranaga, T, Shiba, T, Balogun, E.O, Sakamoto, K, Suzuki, S, Montanari, C.A, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K.
Deposit date:2013-03-12
Release date:2014-03-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-200
To be Published
3W86
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BU of 3w86 by Molmil
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-96
Descriptor: 1,2-ETHANEDIOL, 5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, CACODYLATE ION, ...
Authors:Inaoka, D.K, Hashimoto, S, Rocha, J.R, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Kuranaga, T, Shiba, T, Balogun, E.O, Sakamoto, K, Suzuki, S, Montanari, C.A, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K.
Deposit date:2013-03-12
Release date:2014-03-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-96
To be Published
6P4E
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BU of 6p4e by Molmil
Leishmania mexicana CPB in complex with an aza-nitrile inhibitor
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name), ...
Authors:Ribeiro, J.F.R, Li, C, De Vita, D, Emsley, J, Montanari, C.A.
Deposit date:2019-05-27
Release date:2020-06-03
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:High Resolution X-Ray Crystal Structures of LmCPB2.8 Co-Crystalized with Dipeptidyl Aza-nitrile Inhibitor and Structure Activity Relationships
To Be Published
3MHU
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BU of 3mhu by Molmil
Crystal structure of dihydroorotate dehydrogenase from Leishmania major in complex with 5-Nitroorotic acid
Descriptor: 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ...
Authors:Pinheiro, M.P, Rocha, J.R, Cheleski, J, Montanari, C.A, Nonato, M.C.
Deposit date:2010-04-08
Release date:2011-02-23
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Novel insights for dihydroorotate dehydrogenase class 1A inhibitors discovery.
Eur.J.Med.Chem., 45, 2010
3MJY
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BU of 3mjy by Molmil
Crystal structure of dihydroorotate dehydrogenase from Leishmania major in complex with 5-Aminoorotic acid
Descriptor: 5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ...
Authors:Pinheiro, M.P, Rocha, J.R, Cheleski, J, Montanari, C.A, Nonato, M.C.
Deposit date:2010-04-13
Release date:2011-02-23
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Novel insights for dihydroorotate dehydrogenase class 1A inhibitors discovery.
Eur.J.Med.Chem., 45, 2010
3KGU
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BU of 3kgu by Molmil
Wild type human transthyretin (TTR) complexed with genistein (TTRwt:GEN) pH 7.5
Descriptor: GENISTEIN, Transthyretin
Authors:Trivella, D.B, Polikarpov, I.
Deposit date:2009-10-29
Release date:2010-03-23
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Conformational differences between the wild type and V30M mutant transthyretin modulate its binding to genistein: implications to tetramer stability and ligand-binding.
J.Struct.Biol., 170, 2010
3KGT
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BU of 3kgt by Molmil
V30M mutant human transthyretin (TTR) complexed with genistein (V30M:GEN) pH 7.5
Descriptor: GENISTEIN, Transthyretin
Authors:Trivella, D.B, Polikarpov, I.
Deposit date:2009-10-29
Release date:2010-03-23
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Conformational differences between the wild type and V30M mutant transthyretin modulate its binding to genistein: implications to tetramer stability and ligand-binding.
J.Struct.Biol., 170, 2010
3KGS
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BU of 3kgs by Molmil
V30M mutant human transthyretin (TTR) (apoV30M) pH 7.5
Descriptor: Transthyretin
Authors:Trivella, D.B, Polikarpov, I.
Deposit date:2009-10-29
Release date:2010-03-23
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Conformational differences between the wild type and V30M mutant transthyretin modulate its binding to genistein: implications to tetramer stability and ligand-binding.
J.Struct.Biol., 170, 2010
3NEE
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BU of 3nee by Molmil
Wild type human transthyretin (TTR) complexed with GC-1 (TTRwt:GC-1)
Descriptor: GLYCEROL, Transthyretin, {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid
Authors:Trivella, D.B.B, Polikarpov, I.
Deposit date:2010-06-08
Release date:2010-11-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:The binding of synthetic triiodo l-thyronine analogs to human transthyretin: molecular basis of cooperative and non-cooperative ligand recognition.
J.Struct.Biol., 173, 2011
3NES
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BU of 3nes by Molmil
V30M mutant human transthyretin (TTR) complexed with GC-1 (V30M:GC-1)
Descriptor: GLYCEROL, Transthyretin, {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid
Authors:Trivella, D.B.B, Polikarpov, I.
Deposit date:2010-06-09
Release date:2010-11-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The binding of synthetic triiodo l-thyronine analogs to human transthyretin: molecular basis of cooperative and non-cooperative ligand recognition.
J.Struct.Biol., 173, 2011
3NEO
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BU of 3neo by Molmil
Wild type human transthyretin (TTR) complexed with GC-24 (TTRwt:GC-24)
Descriptor: Transthyretin, [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]ACETIC ACID
Authors:Trivella, D.B.B, Polikarpov, I.
Deposit date:2010-06-09
Release date:2010-11-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:The binding of synthetic triiodo l-thyronine analogs to human transthyretin: molecular basis of cooperative and non-cooperative ligand recognition.
J.Struct.Biol., 173, 2011
3NEX
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BU of 3nex by Molmil
V30M mutant human transthyretin (TTR) complexed with GC-24 (V30M:GC-24)
Descriptor: GLYCEROL, Transthyretin, [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]ACETIC ACID
Authors:Trivella, D.B.B, Polikarpov, I.
Deposit date:2010-06-09
Release date:2010-11-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The binding of synthetic triiodo l-thyronine analogs to human transthyretin: molecular basis of cooperative and non-cooperative ligand recognition.
J.Struct.Biol., 173, 2011

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