2JUS
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6Y97
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7APP
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![BU of 7app by Molmil](/molmil-images/mine/7app) | Structure of Lipase TL from capillary grown crystal in the presence of agarose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FORMIC ACID, Lipase, ... | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Fernande-Penas, R, Verdugo-Escamilla, C. | Deposit date: | 2020-10-19 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Production of Cross-Linked Lipase Crystals at a Preparative Scale. Cryst.Growth Des., 21, 2021
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5MRQ
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![BU of 5mrq by Molmil](/molmil-images/mine/5mrq) | Arabidopsis thaliana IspD Asp262Ala Mutant | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ... | Authors: | Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F. | Deposit date: | 2016-12-23 | Release date: | 2017-07-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands. ACS Chem. Biol., 12, 2017
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8CCU
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![BU of 8ccu by Molmil](/molmil-images/mine/8ccu) | Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 1 | Descriptor: | Cathepsin B-like peptidase (C01 family), SODIUM ION, [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate | Authors: | Rubesova, P, Brynda, J, Gerwick, W.H, Mares, M. | Deposit date: | 2023-01-27 | Release date: | 2024-02-07 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis. Acs Infect Dis., 10, 2024
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8CC2
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![BU of 8cc2 by Molmil](/molmil-images/mine/8cc2) | Cathepsin B1 from Schistosoma mansoni in complex with gallinamide A | Descriptor: | Cathepsin B-like peptidase (C01 family), SODIUM ION, gallinamide A, ... | Authors: | Rubesova, P, Brynda, J, Mares, M, Gerwick, W.H. | Deposit date: | 2023-01-26 | Release date: | 2024-02-07 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis. Acs Infect Dis., 10, 2024
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1XDN
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![BU of 1xdn by Molmil](/molmil-images/mine/1xdn) | High resolution crystal structure of an editosome enzyme from trypanosoma brucei: RNA editing ligase 1 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, RNA editing ligase MP52 | Authors: | Deng, J, Schnaufer, A, Salavati, R, Stuart, K.D, Hol, W.G. | Deposit date: | 2004-09-07 | Release date: | 2004-12-07 | Last modified: | 2014-09-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | High resolution crystal structure of a key editosome enzyme from Trypanosoma brucei: RNA editing ligase 1. J.Mol.Biol., 343, 2004
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5M8D
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![BU of 5m8d by Molmil](/molmil-images/mine/5m8d) | Tubulin MTD265-R1 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(6-morpholin-4-yl-2-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine, CALCIUM ION, ... | Authors: | Bohnacker, T, Prota, A.E, Steinmetz, M.O, Wymann, M.P. | Deposit date: | 2016-10-28 | Release date: | 2017-03-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention. Nat Commun, 8, 2017
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5MXV
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![BU of 5mxv by Molmil](/molmil-images/mine/5mxv) | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK1107112A at 1.63A resolution | Descriptor: | 3-chloranyl-~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-6-fluoranyl-1-benzothiophene-2-carboxamide, HTH-type transcriptional regulator EthR | Authors: | Blaszczyk, M, Mendes, V, Mugumbate, G, Blundell, T.L. | Deposit date: | 2017-01-24 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.626 Å) | Cite: | Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach. Front Pharmacol, 8, 2017
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8CDM
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![BU of 8cdm by Molmil](/molmil-images/mine/8cdm) | Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine, Myosin A tail domain interacting protein, ... | Authors: | Moussaoui, D, Robblee, J.P, Robert-Paganin, J, Auguin, D, Fisher, F, Fagnant, P.M, MacFarlane, J.E, Mueller-Dieckmann, C, Baum, J, Trybus, K.M, Houdusse, A. | Deposit date: | 2023-01-31 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 To Be Published
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2NO7
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![BU of 2no7 by Molmil](/molmil-images/mine/2no7) | C4S dCK variant of dCK in complex with L-dC+ADP | Descriptor: | 4-AMINO-1-(2-DEOXY-BETA-L-ERYTHRO-PENTOFURANOSYL)PYRIMIDIN-2(1H)-ONE, ADENOSINE-5'-DIPHOSPHATE, deoxycytidine kinase | Authors: | Sabini, E, Hazra, S, Konrad, M, Burley, S.K, Lavie, A. | Deposit date: | 2006-10-25 | Release date: | 2007-07-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Nonenantioselectivity Property of Human Deoxycytidine Kinase Explained by Structures of the Enzyme in Complex with l- and d-Nucleosides. J.Med.Chem., 50, 2007
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2NO0
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![BU of 2no0 by Molmil](/molmil-images/mine/2no0) | C4S dCK variant of dCK in complex with gemcitabine+ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Deoxycytidine kinase, GEMCITABINE | Authors: | Sabini, E, Hazra, S, Konrad, M, Burley, S.K, Lavie, A. | Deposit date: | 2006-10-24 | Release date: | 2007-07-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Nonenantioselectivity Property of Human Deoxycytidine Kinase Explained by Structures of the Enzyme in Complex with l- and d-Nucleosides. J.Med.Chem., 50, 2007
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5M8W
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![BU of 5m8w by Molmil](/molmil-images/mine/5m8w) | PCE reductive dehalogenase from S. multivorans in complex with 4-chlorophenol | Descriptor: | 4-chlorophenol, BENZAMIDINE, GLYCEROL, ... | Authors: | Kunze, C, Bommer, M, Hagen, W.R, Uksa, M, Dobbek, H, Schubert, T, Diekert, G. | Deposit date: | 2016-10-30 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.279 Å) | Cite: | Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer. Nat Commun, 8, 2017
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8KDM
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2NAW
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2JJC
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![BU of 2jjc by Molmil](/molmil-images/mine/2jjc) | Hsp90 alpha ATPase domain with bound small molecule fragment | Descriptor: | DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, PYRIMIDIN-2-AMINE | Authors: | Congreve, M, Chessari, G, Tisi, D, Woodhead, A.J. | Deposit date: | 2008-03-31 | Release date: | 2008-07-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Recent Developments in Fragment-Based Drug Discovery. J.Med.Chem., 51, 2008
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7ZH2
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![BU of 7zh2 by Molmil](/molmil-images/mine/7zh2) | SARS CoV Spike protein, Closed C1 conformation | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LINOLEIC ACID, ... | Authors: | Toelzer, C, Gupta, K, Yadav, S.K.N, Buzas, D, Borucu, U, Schaffitzel, C, Berger, I. | Deposit date: | 2022-04-05 | Release date: | 2023-02-15 | Method: | ELECTRON MICROSCOPY (2.71 Å) | Cite: | The free fatty acid-binding pocket is a conserved hallmark in pathogenic beta-coronavirus spike proteins from SARS-CoV to Omicron. Sci Adv, 8, 2022
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8KDR
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8KDS
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8KDT
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1W4T
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![BU of 1w4t by Molmil](/molmil-images/mine/1w4t) | X-ray crystallographic structure of Pseudomonas aeruginosa arylamine N-acetyltransferase | Descriptor: | Arylamine N-acetyltransferase, SULFATE ION | Authors: | Westwood, I.M, Holton, S.J, Rodrigues-Lima, F, Dupret, J.-M, Bhakta, S, Noble, M.E, Sim, E. | Deposit date: | 2004-07-29 | Release date: | 2005-08-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Expression, purification, characterization and structure of Pseudomonas aeruginosa arylamine N-acetyltransferase. Biochem. J., 385, 2005
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8KEJ
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8KEK
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2NQ7
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![BU of 2nq7 by Molmil](/molmil-images/mine/2nq7) | Crystal structure of type 1 human methionine aminopeptidase in complex with 3-(2,2-Dimethylpropionylamino)pyridine-2-carboxylic acid thiazole-2-ylamide | Descriptor: | 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE, COBALT (II) ION, GLYCEROL, ... | Authors: | Addlagatta, A, Matthews, B.W. | Deposit date: | 2006-10-30 | Release date: | 2006-11-21 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Elucidation of the function of type 1 human methionine aminopeptidase during cell cycle progression. Proc.Natl.Acad.Sci.Usa, 103, 2006
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7ZPB
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![BU of 7zpb by Molmil](/molmil-images/mine/7zpb) | Structure of hemiacetylated human butyrylcholinesterase upon reaction with 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | Deposit date: | 2022-04-27 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases. Acta Pharm Sin B, 13, 2023
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