2WL0
| HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic with Improved Cell-Based Antiviral Activity | Descriptor: | METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE, PROTEASE | Authors: | Mahalingam, A.K, Axelsson, L, Ekegren, J.K, Wannberg, J, Kihlstrom, J, Wallberg, H, Samuelsson, B, Larhed, M, Hallberg, A, Unge, T. | Deposit date: | 2009-06-19 | Release date: | 2009-12-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | HIV-1 Protease Inhibitors with a Transition-State Mimic Comprising a Tertiary Alcohol: Improved Antiviral Activity in Cells. J.Med.Chem., 53, 2010
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2WCT
| human SARS coronavirus unique domain (triclinic form) | Descriptor: | NON-STRUCTURAL PROTEIN 3 | Authors: | Tan, J, Vonrhein, C, Smart, O.S, Bricogne, G, Bollati, M, Hansen, G, Mesters, J.R, Hilgenfeld, R. | Deposit date: | 2009-03-16 | Release date: | 2009-05-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | The Sars-Unique Domain (Sud) of Sars Coronavirus Contains Two Macrodomains that Bind G-Quadruplexes. Plos Pathog., 5, 2009
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3FF1
| Structure of Glucose 6-phosphate Isomerase from Staphylococcus aureus | Descriptor: | GLUCOSE-6-PHOSPHATE, Glucose-6-phosphate isomerase, SODIUM ION | Authors: | Anderson, S.M, Brunzelle, J.S, Onopriyenko, O, Peterson, S, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2008-12-01 | Release date: | 2009-02-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure of Glucose 6-phosphate Isomerase from Staphylococcus aureus TO BE PUBLISHED
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3FL4
| P38 kinase crystal structure in complex with RO5634 | Descriptor: | 6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Knapp, M. | Deposit date: | 2008-12-18 | Release date: | 2009-12-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
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3FML
| P38 kinase crystal structure in complex with RO6224 | Descriptor: | 6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Ghate, M. | Deposit date: | 2008-12-22 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | P38 kinase crystal structure in complex with RO6224 To be Published
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3FLZ
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3GCP
| Human P38 MAP Kinase in Complex with SB203580 | Descriptor: | 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Gruetter, C, Simard, J.R, Rauh, D. | Deposit date: | 2009-02-22 | Release date: | 2009-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors. J.Am.Chem.Soc., 131, 2009
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3GC7
| The structure of p38alpha in complex with a dihydroquinazolinone | Descriptor: | 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one, Mitogen-activated protein kinase 14 | Authors: | Scapin, G, Patel, S.B. | Deposit date: | 2009-02-21 | Release date: | 2009-07-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha. Acta Crystallogr.,Sect.D, 65, 2009
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2Y2U
| Nonaged form of Mouse Acetylcholinesterase inhibited by VX-Update | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ACETYLCHOLINESTERASE, ... | Authors: | Akfur, C, Artursson, E, Ekstrom, F. | Deposit date: | 2010-12-16 | Release date: | 2011-11-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Methylphosphonate Adducts of Acetylcholinesterase Investigated by Time Correlated Single Photon Counting and X-Ray Crystallography To be Published
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2XF1
| Crystal structure of Plasmodium falciparum actin depolymerization factor 1 | Descriptor: | COFILIN ACTIN-DEPOLYMERIZING FACTOR HOMOLOG 1, SULFATE ION | Authors: | Singh, B.K, Sattler, J.M, Huttu, J, Chatterjee, M, Schueler, H, Kursula, I. | Deposit date: | 2010-05-20 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Crystal Structures Explain Functional Differences in the Two Actin Depolymerization Factors of the Malaria Parasite. J.Biol.Chem., 286, 2011
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2XN1
| Structure of alpha-galactosidase from Lactobacillus acidophilus NCFM with TRIS | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ALPHA-GALACTOSIDASE, GLYCEROL | Authors: | Fredslund, F, Abou Hachem, M, Larsen, R.J, Sorensen, P.G, Lo Leggio, L, Svensson, B. | Deposit date: | 2010-07-30 | Release date: | 2011-08-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of Alpha-Galactosidase from Lactobacillus Acidophilus Ncfm: Insight Into Tetramer Formation and Substrate Binding. J.Mol.Biol., 412, 2011
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2X42
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3GCV
| Human P38 MAP Kinase in Complex with RL62 | Descriptor: | 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | Deposit date: | 2009-02-22 | Release date: | 2009-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors. J.Am.Chem.Soc., 131, 2009
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2WHQ
| Crystal structure of acetylcholinesterase, phosphonylated by sarin (aged) in complex with HI-6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ACETYLCHOLINESTERASE, ... | Authors: | Ekstrom, F, Hornberg, A, Artursson, E, Hammarstrom, L.G, Schneider, G, Pang, Y.P. | Deposit date: | 2009-05-06 | Release date: | 2009-06-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure of Hi-6Sarin-Acetylcholinesterase Determined by X-Ray Crystallography and Molecular Dynamics Simulation: Reactivator Mechanism and Design. Plos One, 4, 2009
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2WU3
| CRYSTAL STRUCTURE OF MOUSE ACETYLCHOLINESTERASE IN COMPLEX WITH FENAMIPHOS AND HI-6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ACETYLCHOLINESTERASE, ... | Authors: | Hornberg, A, Artursson, E, Warme, R, Pang, Y.-P, Ekstrom, F. | Deposit date: | 2009-09-28 | Release date: | 2009-10-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structures of Oxime-Bound Fenamiphos-Acetylcholinesterases: Reactivation Involving Flipping of the His447 Ring to Form a Reactive Glu334-His447-Oxime Triad. Biochem.Pharm., 79, 2010
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3GAQ
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2WZA
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3GFE
| Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide | Authors: | Mohr, C, Jordan, S. | Deposit date: | 2009-02-26 | Release date: | 2009-07-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Part 1: Structure-Activity Relationship (SAR) investigations of fused pyrazoles as potent, selective and orally available inhibitors of p38alpha mitogen-activated protein kinase. Bioorg.Med.Chem.Lett., 19, 2009
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2XFA
| Crystal structure of Plasmodium berghei actin depolymerization factor 2 | Descriptor: | ACTIN DEPOLYMERIZATION FACTOR 2 | Authors: | Singh, B.K, Sattler, J.M, Huttu, J, Chatterjee, M, Schueler, H, Kursula, I. | Deposit date: | 2010-05-21 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structures Explain Functional Differences in the Two Actin Depolymerization Factors of the Malaria Parasite. J.Biol.Chem., 286, 2011
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2XQ0
| Structure of yeast LTA4 hydrolase in complex with Bestatin | Descriptor: | 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID, CHLORIDE ION, LEUKOTRIENE A-4 HYDROLASE, ... | Authors: | Helgstrand, C, Hasan, M, Usyal, H, Haeggstrom, J.Z, Thunnissen, M.M.G.M. | Deposit date: | 2010-08-31 | Release date: | 2010-12-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.955 Å) | Cite: | A Leukotriene A(4) Hydrolase-Related Aminopeptidase from Yeast Undergoes Induced Fit Upon Inhibitor Binding. J.Mol.Biol., 406, 2011
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2XOD
| Crystal structure of flavoprotein NrdI from Bacillus anthracis in the oxidised form | Descriptor: | CACODYLATE ION, FLAVIN MONONUCLEOTIDE, NRDI PROTEIN, ... | Authors: | Johansson, R, Sprenger, J, Torrents, E, Sahlin, M, Sjoberg, B.M, Logan, D.T. | Deposit date: | 2010-08-14 | Release date: | 2010-08-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | High Resolution Crystal Structures of Nrdi in the Oxidised and Reduced States: An Unusual Flavodoxin FEBS J., 277, 2010
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3E93
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3E92
| Crystal Structure of P38 Kinase in Complex with A Biaryl Amide Inhibitor | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 14, N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide | Authors: | Somers, D.O, Patel, S. | Deposit date: | 2008-08-21 | Release date: | 2008-09-30 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Kinase array design, back to front: Biaryl amides Bioorg.Med.Chem.Lett., 18, 2008
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2XY2
| CRYSTAL STRUCTURE OF NCAM2 IG1-2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, NEURAL CELL ADHESION MOLECULE 2 | Authors: | Kulahin, N, Rasmussen, K.K, Kristensen, O, Berezin, V, Bock, E, Walmod, P.S, Gajhede, M. | Deposit date: | 2010-11-12 | Release date: | 2011-02-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structural Model and Trans-Interaction of the Entire Ectodomain of the Olfactory Cell Adhesion Molecule. Structure, 19, 2011
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2XOE
| Crystal structure of flavoprotein NrdI from Bacillus anthracis in the semiquinone form | Descriptor: | ACETATE ION, CACODYLATE ION, FLAVIN MONONUCLEOTIDE, ... | Authors: | Johansson, R, Sprenger, J, Torrents, E, Sahlin, M, Sjoberg, B.M, Logan, D.T. | Deposit date: | 2010-08-14 | Release date: | 2010-08-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | High Resolution Crystal Structures of Nrdi in the Oxidised and Reduced States: An Unusual Flavodoxin FEBS J., 277, 2010
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