5A5E
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![BU of 5a5e by Molmil](/molmil-images/mine/5a5e) | CRYSTAL STRUCTURE OF MURD LIGASE FROM ESCHERICHIA COLI | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, NICKEL (II) ION, SULFATE ION, ... | Authors: | Sink, R, Kotnik, M, Zega, A, Barreteau, H, Gobec, S, Blanot, D, Dessen, A, Contreras-Martel, C. | Deposit date: | 2015-06-17 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystallographic Study of Peptidoglycan Biosynthesis Enzyme MurD: Domain Movement Revisited. PLoS ONE, 11, 2016
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5A5F
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![BU of 5a5f by Molmil](/molmil-images/mine/5a5f) | CRYSTAL STRUCTURE OF MURD LIGASE FROM ESCHERICHIA COLI IN COMPLEX WITH UMA AND ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MALONATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE, ... | Authors: | Sink, R, Kotnik, M, Zega, A, Barreteau, H, Gobec, S, Blanot, D, Dessen, A, Contreras-Martel, C. | Deposit date: | 2015-06-17 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystallographic Study of Peptidoglycan Biosynthesis Enzyme MurD: Domain Movement Revisited. PLoS ONE, 11, 2016
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4XII
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![BU of 4xii by Molmil](/molmil-images/mine/4xii) | X-ray structure of human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Knez, D, Boris, B, Coquelle, N, Sosic, I, Sink, R, Brazzolotto, X, Mravljak, J, Colletier, J.P, Gobec, S. | Deposit date: | 2015-01-07 | Release date: | 2015-07-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-based development of nitroxoline derivatives as potential multifunctional anti-Alzheimer agents. Bioorg.Med.Chem., 23, 2015
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2Y68
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![BU of 2y68 by Molmil](/molmil-images/mine/2y68) | Structure-based design of a new series of D-glutamic acid-based inhibitors of bacterial MurD ligase | Descriptor: | 2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid, AZIDE ION, CHLORIDE ION, ... | Authors: | Tomasic, T, Zidar, N, Sink, R, Kovac, A, Patin, D, Blanot, D, Contreras-Martel, C, Dessen, A, Muller-Premru, M, Zega, A, Gobec, S, Peterlin-Masic, L, Kikelj, D. | Deposit date: | 2011-01-20 | Release date: | 2011-06-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Structure-based design of a new series of D-glutamic acid based inhibitors of bacterial UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase (MurD). J. Med. Chem., 54, 2011
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2Y66
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![BU of 2y66 by Molmil](/molmil-images/mine/2y66) | New 5-Benzylidenethiazolidine-4-one Inhibitors of Bacterial MurD Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation | Descriptor: | (2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Zidar, N, Tomasic, T, Sink, R, Kovac, A, Patin, D, Blanot, D, Contreras-Martel, C, Dessen, A, Muller-Premru, M, Zega, A, Gobec, S, Peterlin-Masic, L, Kikelj, D. | Deposit date: | 2011-01-20 | Release date: | 2011-10-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | New 5-Benzylidenethiazolidin-4-One Inhibitors of Bacterial Murd Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation. Eur.J.Med.Chem, 46, 2011
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2X5O
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![BU of 2x5o by Molmil](/molmil-images/mine/2x5o) | Discovery of Novel 5-Benzylidenerhodanine- and 5-Benzylidene- thiazolidine-2,4-dione Inhibitors of MurD Ligase | Descriptor: | AZIDE ION, CHLORIDE ION, N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC ACID, ... | Authors: | Zidar, N, Tomasic, T, Sink, R, Rupnik, V, Kovac, A, Turk, S, Contreras-Martel, C, Dessen, A, Blanot, D, Gobec, S, Zega, A, Peterlin-Masic, L, Kikelja, D. | Deposit date: | 2010-02-10 | Release date: | 2010-09-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Discovery of novel 5-benzylidenerhodanine and 5-benzylidenethiazolidine-2,4-dione inhibitors of MurD ligase. J. Med. Chem., 53, 2010
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2WJP
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![BU of 2wjp by Molmil](/molmil-images/mine/2wjp) | CRYSTAL STRUCTURE OF MURD LIGASE IN COMPLEX WITH D-GLU CONTAINING RHODANINE INHIBITOR | Descriptor: | AZIDE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Tomasic, T, Zidar, N, Sink, R, Kovac, A, Rupnik, V, Turk, S, Contreras-Martel, C, Dessen, A, Blanot, D, Muller-Premru, M, Gobec, S, Zega, A, Peterlin-Masic, L, Kikelj, D. | Deposit date: | 2009-05-28 | Release date: | 2010-08-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Novel 5-Benzylidenerhodanine and 5-Benzylidenethiazolidine-2,4-Dione Inhibitors of Murd Ligase. J.Med.Chem., 53, 2010
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2XPC
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![BU of 2xpc by Molmil](/molmil-images/mine/2xpc) | Second-generation sulfonamide inhibitors of MurD: Activity optimisation with conformationally rigid analogues of D-glutamic acid | Descriptor: | (1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACID, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Sosic, I, Barreteau, H, Simcic, M, Sink, R, Cesar, J, Golic-Grdadolnik, S, Contreras-Martel, C, Dessen, A, Amoroso, A, Joris, B, Blanot, D, Gobec, S. | Deposit date: | 2010-08-26 | Release date: | 2011-05-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Second-Generation Sulfonamide Inhibitors of D- Glutamic Acid-Adding Enzyme: Activity Optimisation with Conformationally Rigid Analogues of D- Glutamic Acid. Eur.J.Med.Chem, 46, 2011
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2Y1O
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![BU of 2y1o by Molmil](/molmil-images/mine/2y1o) | Dual-target Inhibitor of MurD and MurE Ligases: Design, Synthesis and Binding Mode Studies | Descriptor: | (2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL]METHYLAMINO]PHENYL]CARBONYLAMINO]PENTANEDIOIC ACID, DIMETHYL SULFOXIDE, SULFATE ION, ... | Authors: | Tomasic, T, Sink, R, Kovac, A, Turk, S, Contreras-Martel, C, Dessen, A, Blanot, D, Gobec, S, Zega, A, Kikelj, D, Peterlin-Masic, L. | Deposit date: | 2010-12-09 | Release date: | 2011-12-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Dual Inhibitor of MurD and MurE Ligases from Escherichia coli and Staphylococcus aureus. ACS Med Chem Lett, 3, 2012
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2Y67
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![BU of 2y67 by Molmil](/molmil-images/mine/2y67) | New 5-Benzylidenethiazolidine-4-one Inhibitors of Bacterial MurD Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation | Descriptor: | (2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedioic acid, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | Authors: | Zidar, N, Tomasic, T, Sink, R, Kovac, A, Patin, D, Blanot, D, Contreras-Martel, C, Dessen, A, Muller-Premru, M, Zega, A, Gobec, S, Peterlin-Masic, L, Kikelj, D. | Deposit date: | 2011-01-20 | Release date: | 2011-10-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | New 5-Benzylidenethiazolidin-4-One Inhibitors of Bacterial Murd Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation. Eur.J.Med.Chem, 46, 2011
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5NN0
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![BU of 5nn0 by Molmil](/molmil-images/mine/5nn0) | Crystal structure of huBChE with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-(dimethylamino)ethyl)-2-naphthamide. | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Coquelle, N, Brus, B, Colletier, J.P. | Deposit date: | 2017-04-07 | Release date: | 2018-03-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Magic of Crystal Structure-Based Inhibitor Optimization: Development of a Butyrylcholinesterase Inhibitor with Picomolar Affinity and in Vivo Activity. J. Med. Chem., 61, 2018
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5DYY
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![BU of 5dyy by Molmil](/molmil-images/mine/5dyy) | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)naphthalene-2-sulfonamide | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Coquelle, N, Brus, B, Colletier, J.P. | Deposit date: | 2015-09-25 | Release date: | 2017-01-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Development of an in-vivo active reversible butyrylcholinesterase inhibitor. Sci Rep, 6, 2016
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5DYT
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![BU of 5dyt by Molmil](/molmil-images/mine/5dyt) | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-methylnaphthalene-2-sulfonamide | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Coquelle, N, Brus, B, Colletier, J.P. | Deposit date: | 2015-09-25 | Release date: | 2016-10-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Development of an in-vivo active reversible butyrylcholinesterase inhibitor. Sci Rep, 6, 2016
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5DYW
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![BU of 5dyw by Molmil](/molmil-images/mine/5dyw) | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-(2-methoxyethyl)naphthalene-2-sulfonamide | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Coquelle, N, Brus, B, Colletier, J.P. | Deposit date: | 2015-09-25 | Release date: | 2017-01-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Development of an in-vivo active reversible butyrylcholinesterase inhibitor. Sci Rep, 6, 2016
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3UX1
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![BU of 3ux1 by Molmil](/molmil-images/mine/3ux1) | Structural Characterization of Adeno-Associated Virus Serotype 9 | Descriptor: | Capsid protein VP1 | Authors: | DiMattia, M.A, Nam, H.-J, Van Vliet, K, Mitchell, M, McCall, A, Bennett, A, Gurda, B, McKenna, R, Potter, M, Sakai, Y, Byrne, B.J, Muzyczka, N, Aslanidi, G, Zolotukhin, S, Olson, N, Sinkovitis, R, Baker, T.S, Agbandje-McKenna, M. | Deposit date: | 2011-12-03 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural insight into the unique properties of adeno-associated virus serotype 9. J.Virol., 86, 2012
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