4YV0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yv0 by Molmil](/molmil-images/mine/4yv0) | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with (2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine- 2-carboxamid | Descriptor: | (2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, Spermidine synthase, ... | Authors: | Amano, Y, Tateishi, Y. | Deposit date: | 2015-03-19 | Release date: | 2015-09-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase Acta Crystallogr.,Sect.D, 71, 2015
|
|
6HJG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hjg by Molmil](/molmil-images/mine/6hjg) | Trypanosoma cruzi proline racemase in complex with inhibitor OxoPA | Descriptor: | LAEVULINIC ACID, PHOSPHATE ION, Proline racemase A | Authors: | Saul, F, Haouz, A, Uriac, P, Blondel, A, Minoprio, P. | Deposit date: | 2018-09-03 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Designed mono- and di-covalent inhibitors trap modeled functional motions for Trypanosoma cruzi proline racemase in crystallography. PLoS Negl Trop Dis, 12, 2018
|
|
4YUY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yuy by Molmil](/molmil-images/mine/4yuy) | |
6HJF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hjf by Molmil](/molmil-images/mine/6hjf) | Trypanosoma cruzi proline racemase in complex with inhibitor BrOxoPA | Descriptor: | LAEVULINIC ACID, Proline racemase A | Authors: | Saul, F, Haouz, A, Uriac, P, Blondel, A, Minoprio, P. | Deposit date: | 2018-09-03 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Designed mono- and di-covalent inhibitors trap modeled functional motions for Trypanosoma cruzi proline racemase in crystallography. PLoS Negl Trop Dis, 12, 2018
|
|
6HJE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hje by Molmil](/molmil-images/mine/6hje) | Trypanosoma cruzi proline racemase in complex with inhibitor NG-P27 | Descriptor: | 2-[(1~{S})-2-oxidanylidenecyclopentyl]ethanoic acid, PHOSPHATE ION, Proline racemase A | Authors: | Saul, F, Haouz, A, Uriac, P, Blondel, A, Minoprio, P. | Deposit date: | 2018-09-03 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Designed mono- and di-covalent inhibitors trap modeled functional motions for Trypanosoma cruzi proline racemase in crystallography. PLoS Negl Trop Dis, 12, 2018
|
|
4YV1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yv1 by Molmil](/molmil-images/mine/4yv1) | |
4YUW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yuw by Molmil](/molmil-images/mine/4yuw) | |
4MUH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4muh by Molmil](/molmil-images/mine/4muh) | Crystal structure of pantothenate synthetase in complex with 2-(2-(5-acetamido-1,3,4-thiadiazol-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, Pantothenate synthetase, ... | Authors: | Silvestre, H.L, Blundell, T.L. | Deposit date: | 2013-09-21 | Release date: | 2014-08-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis. Chemmedchem, 11, 2016
|
|
4MUE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mue by Molmil](/molmil-images/mine/4mue) | |
4MUF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4muf by Molmil](/molmil-images/mine/4muf) | |
5AYV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ayv by Molmil](/molmil-images/mine/5ayv) | Crystal structure of archaeal ketopantoate reductase complexed with coenzyme A and 2-oxopantoate | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-dehydropantoate 2-reductase, ACETATE ION, ... | Authors: | Aikawa, Y, Nishitani, Y, Miki, K. | Deposit date: | 2015-09-08 | Release date: | 2016-01-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.647 Å) | Cite: | Crystal structure of archaeal ketopantoate reductase complexed with coenzyme a and 2-oxopantoate provides structural insights into feedback regulation Proteins, 84, 2016
|
|
4YUX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yux by Molmil](/molmil-images/mine/4yux) | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 2H-1,4-benzothiazin-3-amine | Descriptor: | 2H-1,4-benzothiazin-3-amine, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, Spermidine synthase, ... | Authors: | Amano, Y, Tateishi, Y. | Deposit date: | 2015-03-19 | Release date: | 2015-09-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase. Acta Crystallogr.,Sect.D, 71, 2015
|
|
4MUL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mul by Molmil](/molmil-images/mine/4mul) | |
4MUI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mui by Molmil](/molmil-images/mine/4mui) | |
7W3D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7w3d by Molmil](/molmil-images/mine/7w3d) | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine | Descriptor: | Bromodomain-containing protein 4, N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine | Authors: | Park, T.H, Lee, B.I. | Deposit date: | 2021-11-25 | Release date: | 2022-09-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of BET specific bromodomain inhibitors with a novel scaffold. Bioorg.Med.Chem., 72, 2022
|
|
5A2S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5a2s by Molmil](/molmil-images/mine/5a2s) | Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors | Descriptor: | (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, SODIUM ION, ... | Authors: | Luckhurst, C.A, Breccia, P, Stott, A.J, Aziz, O, Birch, H, Burli, R.W, Hughes, S, Jarvis, R.E, Lamers, M, Leonard, P, Matthews, K.L, McAllister, G, Pollack, S, Saville-Stones, E, Wishart, G, Yates, D, Dominguez, C. | Deposit date: | 2015-05-22 | Release date: | 2016-02-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Potent, Selective, and Cns-Penetrant Tetrasubstituted Cyclopropane Class Iia Histone Deacetylase (Hdac) Inhibitors. Acs Med.Chem.Lett., 7, 2016
|
|
5HG0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hg0 by Molmil](/molmil-images/mine/5hg0) | Crystal Structure of Pantoate-beta-alanine Ligase from Francisella tularensis complex with SAM | Descriptor: | Pantothenate synthetase, S-ADENOSYLMETHIONINE | Authors: | Chang, C, Maltseva, N, Kim, Y, Papazisi, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2016-01-07 | Release date: | 2016-01-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of Pantoate-beta-alanine Ligase from Francisella tularensis complex with SAM To Be Published
|
|
5AQ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5aq1 by Molmil](/molmil-images/mine/5aq1) | Trypanosoma cruzi Glucose-6-phosphate Dehydrogenase in complex with G6P and NADPH | Descriptor: | 6-O-phosphono-beta-D-glucopyranose, GLUCOSE-6-PHOSPHATE DEHYDROGENASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Mercaldi, G.F, Dawson, A, Hunter, W.N, Cordeiro, A.T. | Deposit date: | 2015-09-18 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | The Structure of a Trypanosoma Cruzi Glucose-6-Phosphate Dehydrogenase Reveals Differences from the Mammalian Enzyme. FEBS Lett., 590, 2016
|
|
5BSC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5bsc by Molmil](/molmil-images/mine/5bsc) | |
5REA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rea by Molmil](/molmil-images/mine/5rea) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226 | Descriptor: | (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
|
|
4CYK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cyk by Molmil](/molmil-images/mine/4cyk) | Structural basis for binding of Pan3 to Pan2 and its function in mRNA recruitment and deadenylation | Descriptor: | PAB-DEPENDENT POLY(A)-SPECIFIC RIBONUCLEASE SUBUNIT PAN3, ZINC ION | Authors: | Wolf, J, Valkov, E, Allen, M.D, Meineke, B, Gordiyenko, Y, McLaughlin, S.H, Olsen, T.M, Robinson, C.V, Bycroft, M, Stewart, M, Passmore, L.A. | Deposit date: | 2014-04-11 | Release date: | 2014-05-21 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural Basis for Pan3 Binding to Pan2 and its Function in Mrna Recruitment and Deadenylation. Embo J., 33, 2014
|
|
4ADW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4adw by Molmil](/molmil-images/mine/4adw) | CRYSTAL STRUCTURE OF LEISHMANIA INFANTUM TRYPANOTHIONE REDUCTASE IN COMPLEX WITH NADPH AND TRYPANOTHIONE | Descriptor: | BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Baiocco, P, Ilari, A, Colotti, G, Malatesta, F, Fiorillo, A. | Deposit date: | 2012-01-04 | Release date: | 2013-01-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.61 Å) | Cite: | Inhibition of Leishmania Infantum Trypanothione Reductase by Azole-Based Compounds: A Comparative Analysis with its Physiological Substrate by X-Ray Crystallography. Chemmedchem, 8, 2013
|
|
5QPM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qpm by Molmil](/molmil-images/mine/5qpm) | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000500a | Descriptor: | 1-(4-fluorophenyl)-3-(3-hydroxyphenyl)urea, ACETATE ION, Farnesyl diphosphate synthase, ... | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | Deposit date: | 2019-03-12 | Release date: | 2020-04-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
|
|
5QQB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qqb by Molmil](/molmil-images/mine/5qqb) | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000676a | Descriptor: | 8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one, ACETATE ION, Farnesyl diphosphate synthase, ... | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | Deposit date: | 2019-03-12 | Release date: | 2020-04-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
|
|
5QPV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qpv by Molmil](/molmil-images/mine/5qpv) | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000416a | Descriptor: | (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide, Farnesyl diphosphate synthase, SULFATE ION, ... | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | Deposit date: | 2019-03-12 | Release date: | 2020-04-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
|
|