4BFR
 
 | | Discovery and Optimization of Pyrimidone Indoline Amide PI3Kbeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers | | 分子名称: | 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC S SUBUNIT BETA ISOFORM | | 著者 | Certal, V, Carry, J.C, Halley, F, Virone-Oddos, A, Thompson, F, Filoche-Romme, B, El-Ahmad, Y, Karlsson, A, Charrier, V, Delorme, C, Rak, A, Abecassis, P.Y, Amara, C, Vincent, L, Bonnevaux, H, Nicolas, J.P, Mathieu, M, Bertrand, T, Marquette, J.P, Michot, N, Benard, T, Perrin, M.A, Perron, S, Monget, S, Gruss-Leleu, F, Doerflinger, G, Guizani, H, Brollo, M, Delbarre, L, Bertin, L, Richepin, P, Loyau, V, Garcia-Echeverria, C, Lengauer, C, Schio, L. | | 登録日 | 2013-03-22 | | 公開日 | 2014-01-15 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery and Optimization of Pyrimidone Indoline Amide Pi3Kbeta Inhibitors for the Treatment of Phosphatase and Tensin Homologue (Pten)-Deficient Cancers.
J.Med.Chem., 57, 2014
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4AT3
 | | CRYSTAL STRUCTURE OF TRKB KINASE DOMAIN IN COMPLEX WITH CPD5N | | 分子名称: | (5Z)-5-(carbamoylimino)-3-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylsulfanyl]-2,5-dihydroisothiazole-4-carboxamide, BDNF/NT-3 GROWTH FACTORS RECEPTOR | | 著者 | Bertrand, T, Kothe, M, Liu, J, Dupuy, A, Rak, A, Berne, P.F, Davis, S, Gladysheva, T, Valtre, C, Crenne, J.Y, Mathieu, M. | | 登録日 | 2012-05-03 | | 公開日 | 2012-08-22 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | The Crystal Structures of Trka and Trkb Suggest Key Regions for Achieving Selective Inhibition.
J.Mol.Biol., 423, 2012
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4ASZ
 | | Crystal structure of apo TrkB kinase domain | | 分子名称: | BDNF/NT-3 GROWTH FACTORS RECEPTOR | | 著者 | Bertrand, T, Kothe, M, Liu, J, Dupuy, A, Rak, A, Berne, P.F, Davis, S, Gladysheva, T, Valtre, C, Crenne, J.Y, Mathieu, M. | | 登録日 | 2012-05-03 | | 公開日 | 2012-08-22 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | The Crystal Structures of Trka and Trkb Suggest Key Regions for Achieving Selective Inhibition.
J.Mol.Biol., 423, 2012
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4AT4
 | | CRYSTAL STRUCTURE OF TRKB KINASE DOMAIN IN COMPLEX WITH EX429 | | 分子名称: | 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea, BDNF/NT-3 GROWTH FACTORS RECEPTOR | | 著者 | Bertrand, T, Kothe, M, Liu, J, Dupuy, A, Rak, A, Berne, P.F, Davis, S, Gladysheva, T, Valtre, C, Crenne, J.Y, Mathieu, M. | | 登録日 | 2012-05-03 | | 公開日 | 2012-08-22 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | The Crystal Structures of Trka and Trkb Suggest Key Regions for Achieving Selective Inhibition.
J.Mol.Biol., 423, 2012
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4CP6
 | | The Crystal structure of Pneumococcal vaccine antigen PcpA | | 分子名称: | CHOLINE BINDING PROTEIN PCPA | | 著者 | Vallee, F, Steier, V, Oloo, E, Chawla, D, Vonrhein, C, Steinmetz, A, Mathieu, M, Rak, A, Mikol, V, Oomen, R. | | 登録日 | 2014-01-31 | | 公開日 | 2015-02-25 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | The Crystal Structure of Pneumoccocal Vaccine Antigen Pcpa
To be Published
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4AT5
 | | CRYSTAL STRUCTURE OF TRKB KINASE DOMAIN IN COMPLEX WITH GW2580 | | 分子名称: | 5-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine-2,4-diamine, BDNF/NT-3 GROWTH FACTORS RECEPTOR, GLYCEROL | | 著者 | Bertrand, T, Kothe, M, Liu, J, Dupuy, A, Rak, A, Berne, P.F, Davis, S, Gladysheva, T, Valtre, C, Crenne, J.Y, Mathieu, M. | | 登録日 | 2012-05-03 | | 公開日 | 2012-08-22 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | The Crystal Structures of Trka and Trkb Suggest Key Regions for Achieving Selective Inhibition.
J.Mol.Biol., 423, 2012
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1KY2
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3ZLY
 | | Crystal structure of MEK1 in complex with fragment 8 | | 分子名称: | 3-AMINO-1H-INDAZOLE-4-CARBONITRILE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, SODIUM ION | | 著者 | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | | 登録日 | 2013-02-04 | | 公開日 | 2013-05-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Bioorg.Med.Chem.Lett., 23, 2013
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3ZLX
 | | Crystal structure of MEK1 in complex with fragment 18 | | 分子名称: | 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 | | 著者 | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | | 登録日 | 2013-02-04 | | 公開日 | 2013-05-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1.
Bioorg.Med.Chem.Lett., 23, 2013
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1KY3
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1DFE
 | | NMR STRUCTURE OF RIBOSOMAL PROTEIN L36 FROM THERMUS THERMOPHILUS | | 分子名称: | L36 RIBOSOMAL PROTEIN, ZINC ION | | 著者 | Hard, T, Rak, A, Allard, P, Kloo, L, Garber, M. | | 登録日 | 1999-11-19 | | 公開日 | 1999-12-01 | | 最終更新日 | 2024-05-22 | | 実験手法 | SOLUTION NMR | | 主引用文献 | The solution structure of ribosomal protein L36 from Thermus thermophilus reveals a zinc-ribbon-like fold.
J.Mol.Biol., 296, 2000
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1DGZ
 | | RIBOSMAL PROTEIN L36 FROM THERMUS THERMOPHILUS: NMR STRUCTURE ENSEMBLE | | 分子名称: | PROTEIN (L36 RIBOSOMAL PROTEIN), ZINC ION | | 著者 | Hard, T, Rak, A, Allard, P, Kloo, L, Garber, M. | | 登録日 | 1999-11-27 | | 公開日 | 1999-12-08 | | 最終更新日 | 2024-05-22 | | 実験手法 | SOLUTION NMR | | 主引用文献 | The solution structure of ribosomal protein L36 from Thermus thermophilus reveals a zinc-ribbon-like fold.
J.Mol.Biol., 296, 2000
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5LJJ
 | | Crystal structure of human Mps1 (TTK) in complex with Reversine | | 分子名称: | 1,2-ETHANEDIOL, Dual specificity protein kinase TTK, N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine | | 著者 | Hiruma, Y, Joosten, R.P, Perrakis, A. | | 登録日 | 2016-07-18 | | 公開日 | 2016-10-12 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Structural basis of reversine selectivity in inhibiting Mps1 more potently than aurora B kinase.
Proteins, 84, 2016
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5WG8
 | | Structure of PP5C with LB-100; 7-oxabicyclo[2.2.1]heptane-2,3-dicarbonyl moiety modeled in the density | | 分子名称: | (1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid, (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | | 著者 | D'Arcy, B.M, Swingle, M.R, Honkanen, R.E, Prakash, A. | | 登録日 | 2017-07-13 | | 公開日 | 2018-07-18 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | The Antitumor Drug LB-100 Is a Catalytic Inhibitor of Protein Phosphatase 2A (PPP2CA) and 5 (PPP5C) Coordinating with the Active-Site Catalytic Metals in PPP5C.
Mol. Cancer Ther., 18, 2019
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5M0D
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | 分子名称: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2,Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | | 著者 | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | 登録日 | 2016-10-04 | | 公開日 | 2017-08-16 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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5M0E
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | 分子名称: | 7alpha-hydroxycholesterol, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | 著者 | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | 登録日 | 2016-10-04 | | 公開日 | 2017-08-16 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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9GSO
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9GSQ
 | | DNA binding domain of J-DNA Binding Protein 3 (JBP3) | | 分子名称: | CHLORIDE ION, DNA binding domain of J-DNA binding protein 3, GLYCEROL, ... | | 著者 | de Vries, I, Adamopoulos, A, Joosten, R.P, Perrakis, A. | | 登録日 | 2024-09-16 | | 公開日 | 2024-09-25 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Base-J binding proteins JBP1 and JBP3 have conserved structures of their J-DNA binding domain but drastically different affinities
To Be Published
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4WEB
 | | Structure of the core ectodomain of the hepatitis C virus envelope glycoprotein 2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FORMAMIDE, Mouse Fab Heavy Chain, ... | | 著者 | Khan, A.G, Whidby, J, Miller, M.T, Scarborough, H, Zatorski, A.V, Cygan, A, Price, A.A, Yost, S.A, Bohannon, C.D, Jacob, J, Grakoui, A, Marcotrigiano, J. | | 登録日 | 2014-09-09 | | 公開日 | 2014-12-17 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structure of the core ectodomain of the hepatitis C virus envelope glycoprotein 2.
Nature, 509, 2014
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8DK6
 | | Structure of hepatitis C virus envelope N-terminal truncated glycoprotein 2 (E2) (residues 456-713) from J6 genotype | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2A12 Fab Heavy chain, 2A12 Fab light chain, ... | | 著者 | Kumar, A, Rohe, T, Elrod, E.J, Khan, A.G, Dearborn, A.D, Kissinger, R, Grakoui, A, Marcotrigiano, J. | | 登録日 | 2022-07-03 | | 公開日 | 2023-03-29 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Regions of hepatitis C virus E2 required for membrane association.
Nat Commun, 14, 2023
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6NVQ
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7A5U
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7A74
 | | Structure of G132N BlaC from Mycobacterium tuberculosis | | 分子名称: | 1,2-ETHANEDIOL, Beta-lactamase, GLYCEROL, ... | | 著者 | Chikunova, A, Ahmad, M.U, Perrakis, A, Ubbink, M. | | 登録日 | 2020-08-27 | | 公開日 | 2021-05-19 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Two beta-Lactamase Variants with Reduced Clavulanic Acid Inhibition Display Different Millisecond Dynamics.
Antimicrob.Agents Chemother., 65, 2021
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7P0K
 | | Crystal structure of Autotaxin (ENPP2) with 18F-labeled positron emission tomography ligand | | 分子名称: | 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | 著者 | Salgado-Polo, F, Shao, T, Xiao, Z, Van, R, Chen, J, Rong, J, Haider, A, Shao, Y, Josephson, L, Perrakis, A, Liang, S.H. | | 登録日 | 2021-06-29 | | 公開日 | 2022-07-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Imaging Autotaxin In Vivo with 18 F-Labeled Positron Emission Tomography Ligands
J Med Chem, 64, 2021
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7A72
 | | Structure of G132S BlaC from Mycobacterium tuberculosis bound to the trans-enamine adduct of sulbactam | | 分子名称: | ACETATE ION, Beta-lactamase, GLYCEROL, ... | | 著者 | Chikunova, A, Ahmad, M.U, Perrakis, A, Ubbink, M. | | 登録日 | 2020-08-27 | | 公開日 | 2021-07-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | The G132S Mutation Enhances the Resistance of Mycobacterium tuberculosis beta-Lactamase against Sulbactam.
Biochemistry, 60, 2021
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