4XX3
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3KN6
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4XRZ
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![BU of 4xrz by Molmil](/molmil-images/mine/4xrz) | Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, GLYCEROL, ... | Authors: | Johnson, E.F, Fan, Y. | Deposit date: | 2015-01-21 | Release date: | 2015-05-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors. J.Med.Chem., 58, 2015
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3L38
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![BU of 3l38 by Molmil](/molmil-images/mine/3l38) | Bace1 in complex with the aminopyridine Compound 44 | Descriptor: | 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine, Beta-secretase 1 | Authors: | Olland, A.M, Chopra, R. | Deposit date: | 2009-12-16 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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4XSK
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![BU of 4xsk by Molmil](/molmil-images/mine/4xsk) | Structure of PAItrap, an uPA mutant | Descriptor: | GLYCEROL, SULFATE ION, TRIETHYLENE GLYCOL, ... | Authors: | Gong, L, Proulle, V, Hong, Z, Lin, Z, Liu, M, Yuan, C, Lin, L, Furie, B, Flaumenhaft, R, Andreasen, P, Furie, B, Huang, M. | Deposit date: | 2015-01-22 | Release date: | 2016-02-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of PAItrap, an uPA mutant To Be Published
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3KDD
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![BU of 3kdd by Molmil](/molmil-images/mine/3kdd) | Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10265 | Descriptor: | (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, Protease | Authors: | Chufan, E.E, Kawasaki, Y, Freire, E, Amzel, L.M. | Deposit date: | 2009-10-22 | Release date: | 2010-03-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | How much binding affinity can be gained by filling a cavity? Chem.Biol.Drug Des., 75, 2010
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4XVR
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![BU of 4xvr by Molmil](/molmil-images/mine/4xvr) | H-Ras Y137F | Descriptor: | CALCIUM ION, GTPase HRas, MAGNESIUM ION, ... | Authors: | Johnson, C.W, Mattos, C. | Deposit date: | 2015-01-27 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.031 Å) | Cite: | Tyrosine phosphorylation of RAS by ABL allosterically enhances effector binding. Faseb J., 29, 2015
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4XW4
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![BU of 4xw4 by Molmil](/molmil-images/mine/4xw4) | X-ray structure of PKAc with AMPPNP, SP20, calcium ions | Descriptor: | CALCIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Gerlits, O, Tian, J, Das, A, Taylor, S, Langan, P, Heller, T.W, Kovalevsky, A. | Deposit date: | 2015-01-28 | Release date: | 2015-05-06 | Last modified: | 2015-07-01 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Phosphoryl Transfer Reaction Snapshots in Crystals: INSIGHTS INTO THE MECHANISM OF PROTEIN KINASE A CATALYTIC SUBUNIT. J.Biol.Chem., 290, 2015
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4XXS
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![BU of 4xxs by Molmil](/molmil-images/mine/4xxs) | Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Parris, K.D, Pandit, J. | Deposit date: | 2015-01-30 | Release date: | 2015-04-01 | Last modified: | 2015-04-22 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors. J.Med.Chem., 58, 2015
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3KHM
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![BU of 3khm by Molmil](/molmil-images/mine/3khm) | Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with inhibitor fluconazole | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14 alpha-demethylase | Authors: | Lepesheva, G.I, Hargrove, T.Y, Anderson, S, Wawrzak, Z, Waterman, M.R. | Deposit date: | 2009-10-30 | Release date: | 2009-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structural Insights into Inhibition of Sterol 14{alpha}-Demethylase in the Human Pathogen Trypanosoma cruzi. J.Biol.Chem., 285, 2010
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3KKM
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![BU of 3kkm by Molmil](/molmil-images/mine/3kkm) | Crystal structure of H-Ras T35S in complex with GppNHp | Descriptor: | GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Muraoka, S, Shima, F, Liao, J, Ijiri, Y, Matsumoto, K, Ye, M, Inoue, T, Kataoka, T. | Deposit date: | 2009-11-06 | Release date: | 2010-06-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural basis for conformational dynamics of GTP-bound Ras protein J.Biol.Chem., 285, 2010
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3KKP
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![BU of 3kkp by Molmil](/molmil-images/mine/3kkp) | Crystal structure of M-Ras P40D in complex with GppNHp | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Ras-related protein M-Ras | Authors: | Muraoka, S, Shima, F, Liao, J, Ijiri, Y, Matsumoto, K, Ye, M, Inoue, T, Kataoka, T. | Deposit date: | 2009-11-06 | Release date: | 2010-06-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structural basis for conformational dynamics of GTP-bound Ras protein J.Biol.Chem., 285, 2010
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3KMY
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![BU of 3kmy by Molmil](/molmil-images/mine/3kmy) | Structure of BACE bound to SCH12472 | Descriptor: | 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine, Beta-secretase 1 | Authors: | Strickland, C, Wang, Y. | Deposit date: | 2009-11-11 | Release date: | 2010-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors. J.Med.Chem., 53, 2010
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4Y39
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![BU of 4y39 by Molmil](/molmil-images/mine/4y39) | Endothiapepsin in complex with fragment 75 | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y36
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![BU of 4y36 by Molmil](/molmil-images/mine/4y36) | Endothiapepsin in complex with fragment 4 | Descriptor: | 1,2-ETHANEDIOL, 3-methylbenzohydrazide, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3K
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![BU of 4y3k by Molmil](/molmil-images/mine/4y3k) | Structure of Vaspin mutant E379S | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Serpin A12 | Authors: | Pippel, J, Strater, N, Ulbricht, D, Schultz, S, Meier, R, Heiker, J.T. | Deposit date: | 2015-02-10 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A unique serpin P1' glutamate and a conserved beta-sheet C arginine are key residues for activity, protease recognition and stability of serpinA12 (vaspin). Biochem.J., 470, 2015
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4Y3P
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![BU of 4y3p by Molmil](/molmil-images/mine/4y3p) | Endothiapepsin in complex with fragment 17 | Descriptor: | 1-(6-methylpyrimidin-4-yl)azepane, Endothiapepsin, GLYCEROL | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3M
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4Y41
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![BU of 4y41 by Molmil](/molmil-images/mine/4y41) | Endothiapepsin in complex with fragment 112 | Descriptor: | (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.403 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y4G
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![BU of 4y4g by Molmil](/molmil-images/mine/4y4g) | Endothiapepsin in complex with fragment B53 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.439 Å) | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
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4Y3G
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4Y4T
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![BU of 4y4t by Molmil](/molmil-images/mine/4y4t) | Endothiapepsin in complex with fragment 114 | Descriptor: | 1,2-ETHANEDIOL, 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.301 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y54
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![BU of 4y54 by Molmil](/molmil-images/mine/4y54) | Endothiapepsin in complex with fragment 56 | Descriptor: | (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3X
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4Y5E
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![BU of 4y5e by Molmil](/molmil-images/mine/4y5e) | Endothiapepsin in complex with fragment 268 | Descriptor: | (2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Wang, X, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.116 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library to be published
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