5AW0
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![BU of 5aw0 by Molmil](/molmil-images/mine/5aw0) | Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 55 min | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | Deposit date: | 2015-07-01 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography. Nat Commun, 6, 2015
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3NQS
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![BU of 3nqs by Molmil](/molmil-images/mine/3nqs) | Crystal Structure of Inducible Nitric Oxide Synthase with N-Nitrosated-pterin | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE, ... | Authors: | Rosenfeld, R.J, Getzoff, E.D, Tainer, J.A. | Deposit date: | 2010-06-29 | Release date: | 2010-07-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Nitric-oxide synthase forms N-NO-pterin and S-NO-cys: implications for activity, allostery, and regulation. J.Biol.Chem., 285, 2010
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3NU3
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![BU of 3nu3 by Molmil](/molmil-images/mine/3nu3) | Wild Type HIV-1 Protease with Antiviral Drug Amprenavir | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | Authors: | Wang, Y.-F, Kovalevsky, A.Y, Weber, I.T. | Deposit date: | 2010-07-06 | Release date: | 2010-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters. Febs J., 277, 2010
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3NVZ
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![BU of 3nvz by Molmil](/molmil-images/mine/3nvz) | Crystal Structure of Bovine Xanthine Oxidase in Complex with Indole-3-Aldehyde | Descriptor: | 1H-INDOLE-3-CARBALDEHYDE, DIOXOTHIOMOLYBDENUM(VI) ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Cao, H, Hille, R. | Deposit date: | 2010-07-08 | Release date: | 2011-01-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Substrate orientation and specificity in xanthine oxidase: crystal structures of the enzyme in complex with indole-3-acetaldehyde and guanine. Biochemistry, 53, 2014
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5AW6
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![BU of 5aw6 by Molmil](/molmil-images/mine/5aw6) | Kinetics by X-ray crystallography: Rb+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 5.5 min | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | Deposit date: | 2015-07-01 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography. Nat Commun, 6, 2015
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4M7T
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![BU of 4m7t by Molmil](/molmil-images/mine/4m7t) | Crystal structure of BtrN in complex with AdoMet and 2-DOIA | Descriptor: | (1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol, BtrN, GLYCEROL, ... | Authors: | Drennan, C.L, Goldman, P.J. | Deposit date: | 2013-08-12 | Release date: | 2013-10-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | X-ray analysis of butirosin biosynthetic enzyme BtrN redefines structural motifs for AdoMet radical chemistry. Proc.Natl.Acad.Sci.USA, 110, 2013
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3W1U
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![BU of 3w1u by Molmil](/molmil-images/mine/3w1u) | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-111 | Descriptor: | 5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | Deposit date: | 2012-11-21 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-111 To be Published
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3RGN
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![BU of 3rgn by Molmil](/molmil-images/mine/3rgn) | Crystal structure of spin-labeled BtuB W371R1 | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MAGNESIUM ION, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate, ... | Authors: | Freed, D.M, Horanyi, P.S, Wiener, M.C, Cafiso, D.S. | Deposit date: | 2011-04-08 | Release date: | 2011-10-26 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular Origin of Electron Paramagnetic Resonance Line Shapes on β-Barrel Membrane Proteins: The Local Solvation Environment Modulates Spin-Label Configuration Biochemistry, 50, 2011
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3O57
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![BU of 3o57 by Molmil](/molmil-images/mine/3o57) | Catalytic domain of human phosphodiesterase 4b2b in complex with a 5-heterocycle pyrazolopyridine inhibitor | Descriptor: | 5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine, ARSENIC, GLYCEROL, ... | Authors: | Somers, D.O, Neu, M. | Deposit date: | 2010-07-28 | Release date: | 2011-08-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR. Bioorg.Med.Chem.Lett., 20, 2010
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4QA6
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![BU of 4qa6 by Molmil](/molmil-images/mine/4qa6) | Crystal structure of I243N/Y306F HDAC8 in complex with a tetrapeptide substrate | Descriptor: | 7-AMINO-4-METHYL-CHROMEN-2-ONE, GLYCEROL, Histone deacetylase 8, ... | Authors: | Decroos, C, Bowman, C.B, Moser, J.-A.S, Christianson, K.E, Deardorff, M.A, Christianson, D.W. | Deposit date: | 2014-05-02 | Release date: | 2014-08-06 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.053 Å) | Cite: | Compromised Structure and Function of HDAC8 Mutants Identified in Cornelia de Lange Syndrome Spectrum Disorders. Acs Chem.Biol., 9, 2014
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3NS0
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![BU of 3ns0 by Molmil](/molmil-images/mine/3ns0) | X-ray structure of bacteriorhodopsin | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, RETINAL | Authors: | Borshchevskiy, V.I. | Deposit date: | 2010-07-01 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | X-ray-Radiation-Induced Changes in Bacteriorhodopsin Structure. J.Mol.Biol., 409, 2011
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3R8L
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![BU of 3r8l by Molmil](/molmil-images/mine/3r8l) | CDK2 in complex with inhibitor L3-4 | Descriptor: | (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-24 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening To be Published
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8DAK
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![BU of 8dak by Molmil](/molmil-images/mine/8dak) | Crystal structure of the GDP-D-glycero-4-keto-d-lyxo-heptose-3-epimerase from Campylobacter jejuni, serotype HS:3 | Descriptor: | CHLORIDE ION, GDP-D-glycero-4-keto-d-lyxo-heptose-3-epimerase, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Thoden, J.B, Ghosh, M.K, Xiang, D.F, Raushel, F.M, Holden, H.M. | Deposit date: | 2022-06-13 | Release date: | 2022-06-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | C3- and C3/C5-Epimerases Required for the Biosynthesis of the Capsular Polysaccharides from Campylobacter jejuni . Biochemistry, 61, 2022
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3NVY
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![BU of 3nvy by Molmil](/molmil-images/mine/3nvy) | Crystal Structure of Bovine Xanthine Oxidase in Complex with Quercetin | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, DIOXOTHIOMOLYBDENUM(VI) ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Cao, H, Hille, R. | Deposit date: | 2010-07-08 | Release date: | 2011-01-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray Crystal Structure of a Xanthine Oxidase Complex with the Flavonoid Inhibitor Quercetin. J Nat Prod, 77, 2014
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3W22
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![BU of 3w22 by Molmil](/molmil-images/mine/3w22) | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-125 | Descriptor: | 5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | Deposit date: | 2012-11-26 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-125 To be Published
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5LGZ
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![BU of 5lgz by Molmil](/molmil-images/mine/5lgz) | Structure of Photoreduced Pentaerythritol Tetranitrate Reductase | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, ISOPROPYL ALCOHOL, Pentaerythritol tetranitrate reductase | Authors: | Kwon, H, Smith, O.M, Moody, P.C.E. | Deposit date: | 2016-07-08 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Combining X-ray and neutron crystallography with spectroscopy. Acta Crystallogr D Struct Biol, 73, 2017
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3W2K
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![BU of 3w2k by Molmil](/molmil-images/mine/3w2k) | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-165 | Descriptor: | 5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | Deposit date: | 2012-11-29 | Release date: | 2013-12-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-165 To be Published
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3W2N
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![BU of 3w2n by Molmil](/molmil-images/mine/3w2n) | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-185 | Descriptor: | 2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | Deposit date: | 2012-12-03 | Release date: | 2013-12-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-185 To be Published
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3T45
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![BU of 3t45 by Molmil](/molmil-images/mine/3t45) | Crystal structure of bacteriorhodopsin mutant A215T, a phototaxis signaling mutant at 3.0 A resolution | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin (GROUND STATE), RETINAL | Authors: | Ozorowski, G, Luecke, H. | Deposit date: | 2011-07-25 | Release date: | 2011-12-21 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | A transporter converted into a sensor, a phototaxis signaling mutant of bacteriorhodopsin at 3.0 angstrom. J.Mol.Biol., 415, 2012
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3W75
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![BU of 3w75 by Molmil](/molmil-images/mine/3w75) | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-4-149 | Descriptor: | 5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Hashimoto, S, Matsuoka, S, Kuranaga, T, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | Deposit date: | 2013-02-27 | Release date: | 2014-03-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-4-149 To be Published
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3W7J
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![BU of 3w7j by Molmil](/molmil-images/mine/3w7j) | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-6-040 | Descriptor: | 5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Hashimoto, S, Matsuoka, S, Kuranaga, T, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | Deposit date: | 2013-02-28 | Release date: | 2014-03-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-6-040 To be Published
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5AVW
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![BU of 5avw by Molmil](/molmil-images/mine/5avw) | Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 16.5 min | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | Deposit date: | 2015-07-01 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography. Nat Commun, 6, 2015
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5AW8
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![BU of 5aw8 by Molmil](/molmil-images/mine/5aw8) | Kinetics by X-ray crystallography: E2.MgF42-.2RB+ crystal | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | Deposit date: | 2015-07-01 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography. Nat Commun, 6, 2015
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4E96
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![BU of 4e96 by Molmil](/molmil-images/mine/4e96) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor PFi-1 | Descriptor: | 1,2-ETHANEDIOL, 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide, Bromodomain-containing protein 4, ... | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Fish, P, Bunnage, M, Owen, D, Knapp, S, Cook, A, Structural Genomics Consortium (SGC) | Deposit date: | 2012-03-20 | Release date: | 2012-04-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Identification of a chemical probe for bromo and extra C-terminal bromodomain inhibition through optimization of a fragment-derived hit. J.Med.Chem., 55, 2012
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3W2L
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![BU of 3w2l by Molmil](/molmil-images/mine/3w2l) | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-169 | Descriptor: | 5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | Deposit date: | 2012-11-29 | Release date: | 2013-12-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-169 To be Published
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