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
|
|
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
|
|
8RXR
 | | Crystal structure of VPS34 in complex with inhibitor SB02024 | | Descriptor: | 4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Tresaugues, L, Yu, Y, Bogdan, M, Parpal, S, Silvander, C, Lindstrom, J, Simeon, J, Timson, M.J, Al-Hashimi, H, Smith, B.D, Flynn, D.L, Viklund, J, Martinsson, J, De Milito, A, Andersson, M. | | Deposit date: | 2024-02-07 | | Release date: | 2024-03-20 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Combining VPS34 inhibitors with STING agonists enhances type I interferon signaling and anti-tumor efficacy.
Mol Oncol, 2024
|
|
4ZJS
 | | Crystal structure of a chimeric acetylcholine binding protein from Aplysia Californica (Ac-AChBP) containing the main immunogenic region (MIR) from the human alpha 1 subunit of the muscle nicotinic acetylcholine receptor in complex with anatoxin-A. | | Descriptor: | 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone, Acetylcholine receptor subunit alpha,Soluble acetylcholine receptor,Acetylcholine receptor subunit alpha,Soluble acetylcholine receptor | | Authors: | Talley, T.T, Bobango, J, Wu, J, Park, J.F, Luo, J, Lindsatrom, J, Taylor, P. | | Deposit date: | 2015-04-29 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2301 Å) | | Cite: | Main immunogenic region structure promotes binding of conformation-dependent myasthenia gravis autoantibodies, nicotinic acetylcholine receptor conformation maturation, and agonist sensitivity.
J. Neurosci., 29, 2009
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
5NHY
 | | BAY-707 in complex with MTH1 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, GLYCEROL, SULFATE ION, ... | | Authors: | Ellermann, M, Eheim, A, Giese, A, Bunse, S, Nowak-Reppel, K, Neuhaus, R, Weiske, J, Quanz, M, Glasauer, A, Meyer, H, Queisser, N, Irlbacher, H, Bader, B, Rahm, F, Viklund, J, Andersson, M, Ericsson, U, Ginman, T, Forsblom, R, Lindstrom, J, Silvander, C, Tresaugues, L, Gorjanacz, M. | | Deposit date: | 2017-03-22 | | Release date: | 2017-07-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Novel Class of Potent and Cellularly Active Inhibitors Devalidates MTH1 as Broad-Spectrum Cancer Target.
ACS Chem. Biol., 12, 2017
|
|
3IXJ
 | | Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor | | Descriptor: | Beta-secretase 1, N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANESULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE, SULFATE ION | | Authors: | Borkakoti, N, Lindberg, J, Nystrom, S. | | Deposit date: | 2009-09-04 | | Release date: | 2010-03-02 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and Synthesis of Potent and Selective BACE-1 Inhibitors.
J.Med.Chem., 53, 2010
|
|
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
|
|
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
|
|
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
|
|
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
|
|
4B70
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | Descriptor: | (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine, BETA-SECRETASE 1 | | 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 (1.6 Å) | | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
|
|
4B78
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | Descriptor: | (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1 | | 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 (1.5 Å) | | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
|
|
4B1C
 | | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | | Descriptor: | (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE | | 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
|
|
4B72
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | Descriptor: | (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine, BETA-SECRETASE 1 | | 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 (1.6 Å) | | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
|
|
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
|
|
4MH2
 | | Crystal structure of Bovine Mitochondrial Peroxiredoxin III | | Descriptor: | CITRIC ACID, Thioredoxin-dependent peroxide reductase, mitochondrial | | Authors: | Cao, Z, McGow, D.P, Shepherd, C, Lindsay, J.G. | | Deposit date: | 2013-08-29 | | Release date: | 2015-03-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Improved Catenated Structures of Bovine Peroxiredoxin III F190L Reveal Details of Ring-Ring Interactions and a Novel Conformational State.
Plos One, 10, 2015
|
|
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
|
|
4MH3
 | | Crystal structure of Bovine Mitochondrial Peroxiredoxin III | | Descriptor: | CITRIC ACID, PHOSPHATE ION, Thioredoxin-dependent peroxide reductase, ... | | Authors: | Cao, Z, McGow, D.P, Shepherd, C, Lindsay, J.G. | | Deposit date: | 2013-08-29 | | Release date: | 2015-03-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Improved Catenated Structures of Bovine Peroxiredoxin III F190L Reveal Details of Ring-Ring Interactions and a Novel Conformational State.
Plos One, 10, 2015
|
|
1KW5
 | | METHIONINE CORE MUTANT OF T4 LYSOZYME | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, LYSOZYME | | Authors: | Gassner, N.C, Baase, W.A, Mooers, B.H, Busam, R.D, Weaver, L.H, Lindstrom, J.D, Quillin, M.L, Matthews, B.W. | | Deposit date: | 2002-01-28 | | Release date: | 2003-06-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Multiple methionine substitutions are tolerated in T4 lysozyme and have coupled effects on folding and stability
BIOPHYS.CHEM., 100, 2003
|
|
4B00
 | | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41) | | Descriptor: | 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one, ACETATE ION, BETA-SECRETASE 1 | | Authors: | Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J. | | Deposit date: | 2012-06-27 | | Release date: | 2012-10-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides.
J. Med. Chem., 55, 2012
|
|
