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4ARA
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BU of 4ara by Molmil
Mus musculus Acetylcholinesterase in complex with (R)-C5685 at 2.5 A resolution.
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ...
著者Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A.
登録日2012-04-23
公開日2012-11-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
4ARB
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Mus musculus Acetylcholinesterase in complex with (S)-C5685 at 2.25 A resolution.
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ACETYLCHOLINESTERASE, ...
著者Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A.
登録日2012-04-23
公開日2012-11-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
5FOQ
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BU of 5foq by Molmil
Acetylcholinesterase in complex with C7653
分子名称: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide, 2-(2-METHOXYETHOXY)ETHANOL, ...
著者Berg, L, Mishra, B.K, Andersson, D.C, Ekstrom, F, Linusson, A.
登録日2015-11-25
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The Nature of Activated Non-Classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes.
Chemistry, 22, 2016
4A23
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Mus musculus Acetylcholinesterase in complex with racemic C5685
分子名称: 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ...
著者Berg, L, Andersson, C.D, Artrursson, E, Hornberg, A, Tunemalm, A.K, Linusson, A, Ekstrom, F.
登録日2011-09-22
公開日2011-12-07
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling.
Plos One, 6, 2011
4AZY
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BU of 4azy by Molmil
Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND 10)
分子名称: (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine, ACETATE ION, BETA-SECRETASE 1, ...
著者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.
登録日2012-06-27
公開日2012-10-17
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献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
4B00
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Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41)
分子名称: 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
著者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.
登録日2012-06-27
公開日2012-10-17
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献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
5FPQ
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BU of 5fpq by Molmil
Structure of Homo sapiens acetylcholinesterase phosphonylated by sarin.
分子名称: ACETYLCHOLINESTERASE, PENTAETHYLENE GLYCOL
著者Allgardsson, A, Berg, L, Akfur, C, Hornberg, A, Worek, F, Linusson, A, Ekstrom, F.
登録日2015-12-02
公開日2016-05-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure of a Prereaction Complex between the Nerve Agent Sarin, its Biological Target Acetylcholinesterase, and the Antidote Hi-6.
Proc.Natl.Acad.Sci.USA, 113, 2016
5FPP
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BU of 5fpp by Molmil
Structure of a pre-reaction ternary complex between sarin- acetylcholinesterase and HI-6
分子名称: 2-(2-ETHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ...
著者Allgardsson, A, Berg, L, Akfur, C, Hornberg, A, Worek, F, Linusson, A, Ekstrom, F.
登録日2015-12-02
公開日2016-05-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure of a Prereaction Complex between the Nerve Agent Sarin, its Biological Target Acetylcholinesterase, and the Antidote Hi-6.
Proc.Natl.Acad.Sci.USA, 113, 2016
4B7Z
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BU of 4b7z by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-methylphenyl)-methanesulfonamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ...
著者Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
登録日2012-08-24
公開日2013-09-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B82
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Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-2-fluoranyl-benzenesulfonamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ...
著者Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
登録日2012-08-24
公開日2013-09-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B81
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Mus musculus Acetylcholinesterase in complex with 1-(4-Chloro-phenyl)- N-(2-diethylamino-ethyl)-methanesulfonamide
分子名称: 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
著者Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
登録日2012-08-24
公開日2013-09-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B84
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Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-3-trifluoromethyl-benzenesulfonamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15-PENTAOXAHEPTADECANE, ACETYLCHOLINESTERASE, ...
著者Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
登録日2012-08-24
公開日2013-09-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B83
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Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-3-methoxy-benzenesulfonamide
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ...
著者Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
登録日2012-08-24
公開日2013-09-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B85
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Mus musculus Acetylcholinesterase in complex with 4-Chloranyl-N-(2- diethylamino-ethyl)-benzenesulfonamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide, ACETYLCHOLINESTERASE, ...
著者Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
登録日2012-08-24
公開日2013-09-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B80
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Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-fluoro-phenyl)-methanesulfonamide
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
著者Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
登録日2012-08-24
公開日2013-09-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors.
J. Med. Chem., 56, 2013
4BTL
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BU of 4btl by Molmil
Aromatic interactions in acetylcholinesterase-inhibitor complexes
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ...
著者Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Qian, W, Engdahl, C, Berg, L, Ekstrom, F, Linusson, A.
登録日2013-06-18
公開日2013-09-11
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
2J5A
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BU of 2j5a by Molmil
Folding of S6 structures with divergent amino-acid composition: pathway flexibility within partly overlapping foldons
分子名称: 30S RIBOSOMAL PROTEIN S6, SODIUM ION
著者Hansson, S, Olofsson, L, Hedberg, L, Oliveberg, M, Logan, D.T.
登録日2006-09-13
公開日2006-10-25
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Folding of S6 Structures with Divergent Amino Acid Composition: Pathway Flexibility within Partly Overlapping Foldons.
J.Mol.Biol., 365, 2007
1WM0
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BU of 1wm0 by Molmil
PPARgamma in complex with a 2-BABA compound
分子名称: 14-mer from Nuclear receptor coactivator 2, 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID, Peroxisome proliferator activated receptor gamma
著者Ostberg, T, Svensson, S, Selen, G, Uppenberg, J, Thor, M, Sundbom, M, Sydow-Backman, M, Gustavsson, A.L, Jendeberg, L.
登録日2004-07-01
公開日2004-09-07
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献A new class of peroxisome proliferator-activated receptor agonists with a novel binding epitope shows antidiabetic effects
J.Biol.Chem., 279, 2004
4RVQ
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BU of 4rvq by Molmil
PWI-like domain of Chaetomium thermophilum Brr2
分子名称: 1,2-ETHANEDIOL, Pre-mRNA splicing helicase-like protein, SULFATE ION
著者Absmeier, E, Rosenberger, L, Santos, K.F, Becke, C, Wahl, M.C.
登録日2014-11-27
公開日2015-04-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.135 Å)
主引用文献A noncanonical PWI domain in the N-terminal helicase-associated region of the spliceosomal Brr2 protein.
Acta Crystallogr.,Sect.D, 71, 2015
1UHL
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BU of 1uhl by Molmil
Crystal structure of the LXRalfa-RXRbeta LBD heterodimer
分子名称: (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID, 10-mer peptide from Nuclear receptor coactivator 2, N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, ...
著者Svensson, S, Ostberg, T, Jacobsson, M, Norstrom, C, Stefansson, K, Hallen, D, Johansson, I.C, Zachrisson, K, Ogg, D, Jendeberg, L.
登録日2003-07-03
公開日2004-06-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Crystal structure of the heterodimeric complex of LXRalpha and RXRbeta ligand-binding domains in a fully agonistic conformation
Embo J., 22, 2003
8A0C
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BU of 8a0c by Molmil
Capsular polysaccharide synthesis multienzyme in complex with CMP
分子名称: Bcs3, CYTIDINE-5'-MONOPHOSPHATE, GLYCEROL, ...
著者Cifuente, J.O, Schulze, J, Bethe, A, Di Domenico, V, Litschko, C, Budde, I, Eidenberger, L, Thiesler, H, Ramon-Roth, I, Berger, M, Claus, H, DAngelo, C, Marina, A, Gerardy-Schahn, R, Schubert, M, Guerin, M.E, Fiebig, T.
登録日2022-05-27
公開日2023-04-26
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献A multi-enzyme machine polymerizes the Haemophilus influenzae type b capsule.
Nat.Chem.Biol., 19, 2023
8A0M
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Capsular polysaccharide synthesis multienzyme in complex with capsular polymer fragment
分子名称: Bcs3, MAGNESIUM ION, beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate
著者Cifuente, J.O, Schulze, J, Bethe, A, Di Domenico, V, Litschko, C, Budde, I, Eidenberger, L, Thiesler, H, Ramon-Roth, I, Berger, M, Claus, H, DAngelo, C, Marina, A, Gerardy-Schahn, R, Schubert, M, Guerin, M.E, Fiebig, T.
登録日2022-05-29
公開日2023-04-26
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3.6 Å)
主引用文献A multi-enzyme machine polymerizes the Haemophilus influenzae type b capsule.
Nat.Chem.Biol., 19, 2023
6S4A
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Structure of human MTHFD2 in complex with TH9028
分子名称: (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ...
著者Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P.
登録日2019-06-27
公開日2021-07-07
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
6S4F
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Structure of human MTHFD2 in complex with TH9619
分子名称: (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid, ADENOSINE-5'-DIPHOSPHATE, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ...
著者Scaletti, E.R, Gustafsson, R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P.
登録日2019-06-27
公開日2021-07-07
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
6S4E
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Structure of human MTHFD2 in complex with TH7299
分子名称: (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ...
著者Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P.
登録日2019-06-27
公開日2021-07-07
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022

 

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