4U3C
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![BU of 4u3c by Molmil](/molmil-images/mine/4u3c) | Docking Site of Maltohexaose in the Mtb GlgE | Descriptor: | Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Ronning, D.R, Lindenberger, J.J. | Deposit date: | 2014-07-19 | Release date: | 2015-07-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.98 Å) | Cite: | Crystal structures of Mycobacterium tuberculosis GlgE and complexes with non-covalent inhibitors. Sci Rep, 5, 2015
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4U2Y
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![BU of 4u2y by Molmil](/molmil-images/mine/4u2y) | Sco GlgEI-V279S in Complex with Reaction Intermediate Azasugar | Descriptor: | (2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl alpha-D-glucopyranoside, Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase 1 | Authors: | Ronning, D.R, Lindenberger, J.J. | Deposit date: | 2014-07-18 | Release date: | 2015-08-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.483 Å) | Cite: | Crystal structures of Mycobacterium tuberculosis GlgE and complexes with non-covalent inhibitors. Sci Rep, 5, 2015
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4U33
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![BU of 4u33 by Molmil](/molmil-images/mine/4u33) | Structure of Mtb GlgE bound to maltose | Descriptor: | Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Ronning, D.R, Lindenberger, J.J. | Deposit date: | 2014-07-18 | Release date: | 2015-07-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.293 Å) | Cite: | Crystal structures of Mycobacterium tuberculosis GlgE and complexes with non-covalent inhibitors. Sci Rep, 5, 2015
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4U2Z
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![BU of 4u2z by Molmil](/molmil-images/mine/4u2z) | X-ray crystal structure of an Sco GlgEI-V279S/1,2,2-trifluromaltose complex | Descriptor: | Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase 1, alpha-D-glucopyranose-(1-4)-2-deoxy-2,2-difluoro-alpha-D-arabino-hexopyranosyl fluoride | Authors: | Ronning, D.R, Lindenberger, J.J. | Deposit date: | 2014-07-18 | Release date: | 2015-07-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Synthesis of 2-deoxy-2,2-difluoro-alpha-maltosyl fluoride and its X-ray structure in complex with Streptomyces coelicolor GlgEI-V279S. Org.Biomol.Chem., 13, 2015
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6F22
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![BU of 6f22 by Molmil](/molmil-images/mine/6f22) | Complex between MTH1 and compound 29 (a 4-amino-2,7-diazaindole derivative) | Descriptor: | (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | Deposit date: | 2017-11-23 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
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6F23
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![BU of 6f23 by Molmil](/molmil-images/mine/6f23) | Complex between MTH1 and compound 16 (a 4-amino-7-azaindole derivative) | Descriptor: | 4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine, 7,8-dihydro-8-oxoguanine triphosphatase, GLYCEROL, ... | Authors: | Viklund, J, Tresaugues, L, Talagas, A, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | Deposit date: | 2017-11-23 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
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6F20
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![BU of 6f20 by Molmil](/molmil-images/mine/6f20) | Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative) | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate, ... | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | Deposit date: | 2017-11-23 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
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6F1X
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![BU of 6f1x by Molmil](/molmil-images/mine/6f1x) | Complex between MTH1 and compound 7 (a 7-azaindole-2-amide derivative) | Descriptor: | 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | Deposit date: | 2017-11-23 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem., 61, 2018
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1Y10
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![BU of 1y10 by Molmil](/molmil-images/mine/1y10) | Mycobacterial adenylyl cyclase Rv1264, holoenzyme, inhibited state | Descriptor: | CALCIUM ION, Hypothetical protein Rv1264/MT1302, PENTAETHYLENE GLYCOL | Authors: | Tews, I, Findeisen, F, Sinning, I, Schultz, A, Schultz, J.E, Linder, J.U. | Deposit date: | 2004-11-16 | Release date: | 2005-05-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The structure of a pH-sensing mycobacterial adenylyl cyclase holoenzyme Science, 308, 2005
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1YBT
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![BU of 1ybt by Molmil](/molmil-images/mine/1ybt) | MYCOBACTERIUM TUBERCULOSIS ADENYLYL CYCLASE, RV1900C CHD | Descriptor: | hydrolase, alpha/beta hydrolase fold family | Authors: | Sinha, S.C, Wetterer, M, Sprang, S.R, Schultz, J.E, Linder, J.U. | Deposit date: | 2004-12-21 | Release date: | 2005-02-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Origin of asymmetry in adenylyl cyclases: structures of Mycobacterium tuberculosis Rv1900c. Embo J., 24, 2005
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1YBU
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![BU of 1ybu by Molmil](/molmil-images/mine/1ybu) | Mycobacterium tuberculosis adenylyl cyclase Rv1900c CHD, in complex with a substrate analog. | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, MANGANESE (II) ION, lipJ | Authors: | Sinha, S.C, Wetterer, M, Sprang, S.R, Schultz, J.E, Linder, J.U. | Deposit date: | 2004-12-21 | Release date: | 2005-02-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Origin of asymmetry in adenylyl cyclases: structures of Mycobacterium tuberculosis Rv1900c. Embo J., 24, 2005
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1YKD
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![BU of 1ykd by Molmil](/molmil-images/mine/1ykd) | Crystal Structure of the Tandem GAF Domains from a Cyanobacterial Adenylyl Cyclase: Novel Modes of Ligand-Binding and Dimerization | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, adenylate cyclase | Authors: | Martinez, S.E, Bruder, S, Schultz, A, Zheng, N, Schultz, J.E, Beavo, J.A, Linder, J.U. | Deposit date: | 2005-01-17 | Release date: | 2005-02-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of the tandem GAF domains from a cyanobacterial adenylyl cyclase: Modes of ligand binding and dimerization Proc.Natl.Acad.Sci.USA, 102, 2005
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1ZYE
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![BU of 1zye by Molmil](/molmil-images/mine/1zye) | Crystal structure analysis of Bovine Mitochondrial Peroxiredoxin III | Descriptor: | Thioredoxin-dependent peroxide reductase | Authors: | Cao, Z, Roszak, A.W, Gourlay, L.J, Lindsay, J.G, Isaacs, N.W. | Deposit date: | 2005-06-10 | Release date: | 2005-09-20 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Bovine Mitochondrial Peroxiredoxin III Forms a Two-Ring Catenane Structure, 13, 2005
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1YLK
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![BU of 1ylk by Molmil](/molmil-images/mine/1ylk) | Crystal Structure of Rv1284 from Mycobacterium tuberculosis in Complex with Thiocyanate | Descriptor: | Hypothetical protein Rv1284/MT1322, THIOCYANATE ION, ZINC ION | Authors: | Covarrubias, A.S, Larsson, A.M, Hogbom, M, Lindberg, J, Bergfors, T, Bjorkelid, C, Mowbray, S.L, Unge, T, Jones, T.A, Structural Proteomics in Europe (SPINE) | Deposit date: | 2005-01-19 | Release date: | 2005-03-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and function of carbonic anhydrases from Mycobacterium tuberculosis. J.Biol.Chem., 280, 2005
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5VT4
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![BU of 5vt4 by Molmil](/molmil-images/mine/5vt4) | Sco GlgEI-V279S in complex with a pyrolidene-based methyl-phosphonate compound | Descriptor: | Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase 1, {[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid | Authors: | Petit, C, Ronning, D.R, Lindenberger, J.J. | Deposit date: | 2017-05-15 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.205 Å) | Cite: | Zwitterionic pyrrolidene-phosphonates: inhibitors of the glycoside hydrolase-like phosphorylase Streptomyces coelicolor GlgEI-V279S. Org. Biomol. Chem., 15, 2017
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3L64
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![BU of 3l64 by Molmil](/molmil-images/mine/3l64) | T4 Lysozyme S44E/WT* | Descriptor: | BETA-MERCAPTOETHANOL, Lysozyme | Authors: | Blaber, M, Zhang, X.-J, Lindstrom, J.D, Pepiot, S.D, Baase, W.A, Matthews, B.W. | Deposit date: | 2009-12-23 | Release date: | 2010-01-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Determination of alpha-helix propensity within the context of a folded protein. Sites 44 and 131 in bacteriophage T4 lysozyme. J.Mol.Biol., 235, 1994
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2NNT
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![BU of 2nnt by Molmil](/molmil-images/mine/2nnt) | General structural motifs of amyloid protofilaments | Descriptor: | Transcription elongation regulator 1 | Authors: | Ferguson, N, Becker, J, Tidow, H, Tremmel, S, Sharpe, T.D, Krause, G, Flinders, J, Petrovich, M, Berriman, J, Oschkinat, H, Fersht, A.R. | Deposit date: | 2006-10-24 | Release date: | 2006-11-14 | Last modified: | 2023-12-27 | Method: | SOLID-STATE NMR | Cite: | General structural motifs of amyloid protofilaments. Proc.Natl.Acad.Sci.Usa, 103, 2006
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5UG3
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![BU of 5ug3 by Molmil](/molmil-images/mine/5ug3) | NMR SOLUTION STRUCTURE OF ALPHA-CONOTOXIN GID MUTANT A10V | Descriptor: | Alpha-conotoxin GID | Authors: | Hussein, A.K, Leffler, A.E, Zebroski, H.A, Powell, S.R, Kuryatov, A, Filipenko, P, Gorson, J, Heizmann, A, Lyskov, S, Nicke, A, Lindstrom, J, Rudy, B, Bonneau, R, Holford, M, Poget, S.F. | Deposit date: | 2017-01-06 | Release date: | 2017-09-06 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Discovery of peptide ligands through docking and virtual screening at nicotinic acetylcholine receptor homology models. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5UG5
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![BU of 5ug5 by Molmil](/molmil-images/mine/5ug5) | NMR SOLUTION STRUCTURE OF THE ALPHA-CONOTOXIN GID MUTANT V13Y | Descriptor: | Alpha-conotoxin GID | Authors: | Hussein, A, Leffler, A.E, Kuryatov, A, Zebroski, H.A, Powell, S.R, Filipenko, P, Gorson, J, Heizmann, A, Lyskov, S, Nicke, A, Lindstrom, J, Rudy, B, Bonneau, R, Holford, M, Poget, S.F. | Deposit date: | 2017-01-06 | Release date: | 2017-09-06 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Discovery of peptide ligands through docking and virtual screening at nicotinic acetylcholine receptor homology models. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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3IXK
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![BU of 3ixk by Molmil](/molmil-images/mine/3ixk) | Potent beta-secretase 1 inhibitor | Descriptor: | Beta-secretase 1, N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | Authors: | Borkakoti, N, Lindberg, J.D, Nystrom, S. | Deposit date: | 2009-09-04 | Release date: | 2010-09-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Synthesis of potent BACE-1 inhibitors incorporating a hydroxyethylene isostere as central core. Eur.J.Med.Chem., 45, 2010
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1Y11
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![BU of 1y11 by Molmil](/molmil-images/mine/1y11) | Mycobacterial adenylyl cyclase Rv1264, holoenzyme, active state | Descriptor: | GLYCEROL, Hypothetical protein Rv1264/MT1302, PENTAETHYLENE GLYCOL, ... | Authors: | Tews, I, Findeisen, F, Sinning, I, Schultz, A, Schultz, J.E, Linder, J.U. | Deposit date: | 2004-11-16 | Release date: | 2005-05-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | The structure of a pH-sensing mycobacterial adenylyl cyclase holoenzyme Science, 308, 2005
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4B1E
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![BU of 4b1e by Molmil](/molmil-images/mine/4b1e) | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | Descriptor: | (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1H-imidazol-4-amine, BETA-SECRETASE 1 | Authors: | Rahm, F, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, von Berg, S, von Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Gravenfors, Y. | Deposit date: | 2012-07-10 | Release date: | 2012-10-10 | Last modified: | 2018-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain. J. Med. Chem., 55, 2012
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4JRN
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![BU of 4jrn by Molmil](/molmil-images/mine/4jrn) | ROP18 kinase domain in complex with AMP-PNP and sucrose | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Rhoptry kinase family protein, ... | Authors: | Lim, D, Gold, D.A, Lindsay, J, Rosowski, E.E, Niedelman, W, Yaffe, M.B, Saeij, J.P.J. | Deposit date: | 2013-03-21 | Release date: | 2013-10-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Structure of the Toxoplasma gondii ROP18 kinase domain reveals a second ligand binding pocket required for acute virulence. J.Biol.Chem., 288, 2013
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4B77
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![BU of 4b77 by Molmil](/molmil-images/mine/4b77) | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | Descriptor: | (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | Deposit date: | 2012-08-16 | Release date: | 2013-06-26 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity. J.Med.Chem., 56, 2013
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4B1D
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![BU of 4b1d by Molmil](/molmil-images/mine/4b1d) | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | Descriptor: | (2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyrimidin-5-ylphenyl)-2H-imidazol-4-amine, ACETATE ION, BETA-SECRETASE 1 | Authors: | Rahm, F, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, von Berg, S, von Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Gravenfors, Y. | Deposit date: | 2012-07-10 | Release date: | 2012-10-10 | Last modified: | 2018-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain. J. Med. Chem., 55, 2012
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