7NXZ
 
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4U4E
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4U80
 | | MEK 1 kinase bound to G799 | | 分子名称: | 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | 著者 | Ultsch, M.H, Robarge, K.D, Weismann, C. | | 登録日 | 2014-07-31 | | 公開日 | 2014-09-24 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
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4TV8
 | | Tubulin-Maytansine complex | | 分子名称: | (3beta,4beta,5beta,10beta,11E,13E)-maytansine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Prota, A.E, Bargsten, K, Diaz, J.F, Marsh, M, Cuevas, C, Liniger, M, Neuhaus, C, Andreu, J.M, Altmann, K.H, Steinmetz, M.O. | | 登録日 | 2014-06-26 | | 公開日 | 2014-08-27 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.103 Å) | | 主引用文献 | A new tubulin-binding site and pharmacophore for microtubule-destabilizing anticancer drugs.
Proc.Natl.Acad.Sci.USA, 111, 2014
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7NFV
 | | Structure of SARS-CoV-2 Papain-like protease PLpro | | 分子名称: | CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ... | | 著者 | Srinivasan, V, Gunther, S, Reinke, P, Werner, N, Falke, S, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Sprenger, J, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Koua, F, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Ewert, W, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Ehrt, C, Rarey, M, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Hinrichs, W, Meents, A, Betzel, C. | | 登録日 | 2021-02-07 | | 公開日 | 2021-02-24 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
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4U7Z
 | | Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805 | | 分子名称: | 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | 著者 | Robarge, K.D, Ultsch, M.H, Wiesmann, C. | | 登録日 | 2014-07-31 | | 公開日 | 2014-09-24 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.805 Å) | | 主引用文献 | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
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4UWK
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | 分子名称: | (2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one, GLYCEROL, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, ... | | 著者 | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | 登録日 | 2014-08-12 | | 公開日 | 2014-11-26 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.83 Å) | | 主引用文献 | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4UWL
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | 分子名称: | (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION | | 著者 | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | 登録日 | 2014-08-12 | | 公開日 | 2014-11-26 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4UWH
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | 分子名称: | (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SODIUM ION | | 著者 | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | 登録日 | 2014-08-12 | | 公開日 | 2014-11-26 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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3K26
 | | Complex structure of EED and trimethylated H3K4 | | 分子名称: | HISTONE PEPTIDE, Polycomb protein EED | | 著者 | Bian, C.B, Xu, C, Qiu, W, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | | 登録日 | 2009-09-29 | | 公開日 | 2009-12-15 | | 最終更新日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Binding of different histone marks differentially regulates the activity and specificity of polycomb repressive complex 2 (PRC2).
Proc.Natl.Acad.Sci.USA, 107, 2010
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3JZH
 | | EED-H3K79me3 | | 分子名称: | HISTONE PEPTIDE, Polycomb protein EED | | 著者 | Xu, C, Bian, C.B, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | | 登録日 | 2009-09-23 | | 公開日 | 2009-12-15 | | 最終更新日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Binding of different histone marks differentially regulates the activity and specificity of polycomb repressive complex 2 (PRC2).
Proc.Natl.Acad.Sci.USA, 107, 2010
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4V06
 | | Crystal structure of human tryptophan hydroxylase 2 (TPH2), catalytic domain | | 分子名称: | FE (III) ION, IMIDAZOLE, TRYPTOPHAN 5-HYDROXYLASE 2 | | 著者 | Kopec, J, Oberholzer, A, Fitzpatrick, F, Newman, J, Tallant, C, Kiyani, W, Shrestha, L, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W. | | 登録日 | 2014-09-11 | | 公開日 | 2014-10-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.63 Å) | | 主引用文献 | Crystal Structure of Human Tryptophane Hydroxylase 2 (Tph2), Catalytic Domain
To be Published
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4UUC
 | | Crystal structure of human ASB11 ankyrin repeat domain | | 分子名称: | ANKYRIN REPEAT AND SOCS BOX PROTEIN 11 | | 著者 | Pinkas, D.M, Sanvitale, C, Kragh Nielsen, T, Guo, K, Sorrell, F, Berridge, G, Ayinampudi, V, Wang, D, Newman, J.A, Tallant, C, Chaikuad, A, Canning, P, Kopec, J, Krojer, T, Vollmar, M, Allerston, C.K, Chalk, R, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Bullock, A. | | 登録日 | 2014-07-25 | | 公開日 | 2014-08-06 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal Structure of Human Asb11 Ankyrin Repeat Domain
To be Published
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4UYI
 | | Crystal structure of the BTB domain of human SLX4 (BTBD12) | | 分子名称: | STRUCTURE-SPECIFIC ENDONUCLEASE SUBUNIT SLX4 | | 著者 | Pinkas, D.M, Sanvitale, C.E, Strain-Damerell, C, Fairhead, M, Wang, D, Tallant, C, Cooper, C.D.O, Sorrell, F.J, Kopec, J, Chaikuad, A, Fitzpatrick, F, Pike, A.C.W, Hozjan, V, Ying, Z, Roos, A.K, Savitsky, P, Bradley, A, Nowak, R, Filippakopoulos, P, Krojer, T, Burgess-Brown, N.A, Marsden, B.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | 登録日 | 2014-09-01 | | 公開日 | 2014-10-01 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Crystal Structure of the Btb Domain of Human Slx4 (Btbd12)
To be Published
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1KGL
 | | Solution structure of cellular retinol binding protein type-I in complex with all-trans-retinol | | 分子名称: | CELLULAR RETINOL-BINDING PROTEIN TYPE I, RETINOL | | 著者 | Franzoni, L, Luecke, C, Perez, C, Cavazzini, D, Rademacher, M, Ludwig, C, Spisni, A, Rossi, G.L, Rueterjans, H. | | 登録日 | 2001-11-27 | | 公開日 | 2002-06-19 | | 最終更新日 | 2024-05-22 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structure and Backbone Dynamics of Apo- and Holo-cellular Retinol-binding
Protein in Solution.
J.Biol.Chem., 277, 2002
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4UYA
 | | Structure of MLK4 kinase domain with ATPgammaS | | 分子名称: | MAGNESIUM ION, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE MLK4, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | | 著者 | Read, J.A, Brassington, C, Pollard, H.K, Phillips, C, Green, I, Overmann, R, Collier, M. | | 登録日 | 2014-08-29 | | 公開日 | 2015-09-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Recurrent Mlk4 Loss-of-Function Mutations Suppress Jnk Signaling to Promote Colon Tumorigenesis.
Cancer Res., 76, 2016
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7NRN
 | | NMR structure of GIPC1-GH2 domain | | 分子名称: | PDZ domain-containing protein GIPC1 | | 著者 | Barthe, P, Roumestand, C. | | 登録日 | 2021-03-04 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-06-19 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Pressure and Chemical Unfolding of an alpha-Helical Bundle Protein: The GH2 Domain of the Protein Adaptor GIPC1.
Int J Mol Sci, 22, 2021
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4L99
 | | Structure of the RBP from lactococcal phage 1358 in complex with glycerol | | 分子名称: | GLYCEROL, Receptor Binding Protein, ZINC ION | | 著者 | Farenc, C, Spinelli, S, Bebeacua, C, Tremblay, D, Orlov, I, Blangy, S, Klaholz, B.P, Moineau, S, Cambillau, C. | | 登録日 | 2013-06-18 | | 公開日 | 2014-04-30 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | A Virulent Siphophage CyoEM Structure and Host Recognition and Infection Mechanism
To be Published
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5XXH
 | | Crystal Structure Analysis of the CBP | | 分子名称: | (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, CREB-binding protein, ... | | 著者 | Xiang, Q, Zhang, Y, Wang, C, Song, M. | | 登録日 | 2017-07-04 | | 公開日 | 2018-06-13 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Discovery and optimization of 1-(1H-indol-1-yl)ethanone derivatives as CBP/EP300 bromodomain inhibitors for the treatment of castration-resistant prostate cancer.
Eur J Med Chem, 147, 2018
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1KYA
 | | ACTIVE LACCASE FROM TRAMETES VERSICOLOR COMPLEXED WITH 2,5-XYLIDINE | | 分子名称: | 2,5-DIMETHYLANILINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, ... | | 著者 | Bertrand, T, Jolivalt, C, Briozzo, P, Caminade, E, Joly, N, Madzak, C, Mougin, C. | | 登録日 | 2002-02-04 | | 公開日 | 2002-06-19 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Crystal structure of a four-copper laccase complexed with an arylamine: insights into substrate recognition and correlation with kinetics.
Biochemistry, 41, 2002
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5Y93
 | | Crystal Structure Analysis of the BRD4 | | 分子名称: | 1,2-ETHANEDIOL, 2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide, Bromodomain-containing protein 4, ... | | 著者 | Xu, Y, Zhang, Y, Song, M, Wang, C. | | 登録日 | 2017-08-22 | | 公開日 | 2018-06-13 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
J. Med. Chem., 61, 2018
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1KYO
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4LXR
 | | Structure of the Toll - Spatzle complex, a molecular hub in Drosophila development and innate immunity | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Stelter, M, Parthier, C, Breithaupt, C, Stubbs, M.T. | | 登録日 | 2013-07-30 | | 公開日 | 2014-04-09 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structure of the Toll-Spatzle complex, a molecular hub in Drosophila development and innate immunity.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4W8I
 | | Crystal structure of LpSPL/Lpp2128, Legionella pneumophila sphingosine-1 phosphate lyase | | 分子名称: | Probable sphingosine-1-phosphate lyase | | 著者 | Stogios, P.J, Daniels, C, Skarina, T, Cuff, M, Di Leo, R, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | 登録日 | 2014-08-24 | | 公開日 | 2014-11-05 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Legionella pneumophila S1P-lyase targets host sphingolipid metabolism and restrains autophagy.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6YVF
 | | Structure of SARS-CoV-2 Main Protease bound to AZD6482. | | 分子名称: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, 3C-like proteinase, CALCIUM ION, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-04-28 | | 公開日 | 2020-05-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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