2XCN
 
 | | Crystal structure of HCV NS3 protease with a boronate inhibitor | | 分子名称: | MAGNESIUM ION, N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE, NS3 PROTEASE, ... | | 著者 | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E. | | 登録日 | 2010-04-23 | | 公開日 | 2010-06-02 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (3.02 Å) | | 主引用文献 | Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Bioorg.Med.Chem.Lett., 20, 2010
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2XCF
 | | Crystal structure of HCV NS3 protease with a boronate inhibitor | | 分子名称: | CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, MAGNESIUM ION, NS3 PROTEASE, ... | | 著者 | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E. | | 登録日 | 2010-04-22 | | 公開日 | 2010-06-02 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Bioorg.Med.Chem.Lett., 20, 2010
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2WFD
 | | Structure of the human cytosolic leucyl-tRNA synthetase editing domain | | 分子名称: | LEUCYL-TRNA SYNTHETASE, CYTOPLASMIC | | 著者 | Seiradake, E, Mao, W, Hernandez, V, Baker, S.J, Plattner, J.J, Alley, M.R.K, Cusack, S. | | 登録日 | 2009-04-03 | | 公開日 | 2009-05-19 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
J.Mol.Biol., 390, 2009
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2WFG
 | | Structure of the Candida albicans cytosolic leucyl-tRNA synthetase editing domain bound to a benzoxaborole-AMP adduct | | 分子名称: | CYTOSOLIC LEUCYL-TRNA SYNTHETASE, [(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3'-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OCTANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRIENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE | | 著者 | Seiradake, E, Mao, W, Hernandez, V, Baker, S.J, Plattner, J.J, Alley, M.R.K, Cusack, S. | | 登録日 | 2009-04-05 | | 公開日 | 2009-05-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
J.Mol.Biol., 390, 2009
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2WFE
 | | Structure of the Candida albicans cytosolic leucyl-tRNA synthetase editing domain | | 分子名称: | CYTOSOLIC LEUCYL-TRNA SYNTHETASE | | 著者 | Seiradake, E, Mao, W, Hernandez, V, Baker, S.J, Plattner, J.J, Alley, M.R.K, Cusack, S. | | 登録日 | 2009-04-04 | | 公開日 | 2009-05-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
J.Mol.Biol., 390, 2009
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2XNI
 | | Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates | | 分子名称: | (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-), MAGNESIUM ION, NS3 PROTEASE, ... | | 著者 | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Zhou, Y, Li, Q, Plattner, J.J, Baker, S.J, Zhang, S, Kazmierski, W.M, Wright, L.L, Smith, G.K, Grimes, R.M, Crosby, R.M, Creech, K.L, Carballo, L.H, Slater, M.J, Jarvest, R.L, Thommes, P, Hubbard, J.A, Convery, M.A, Nassau, P.M, McDowell, W, Skarzynski, T.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, Pennicott, L.E, Zou, W, Wright, J. | | 登録日 | 2010-08-02 | | 公開日 | 2011-08-17 | | 最終更新日 | 2012-09-26 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Novel Macrocyclic Hcv Ns3 Protease Inhibitors Derived from Alpha-Amino Cyclic Boronates.
Bioorg.Med.Chem.Lett., 20, 2010
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3ZJT
 | | Ternary complex of E.coli leucyl-tRNA synthetase, tRNA(Leu)574 and the benzoxaborole AN3017 in the editing conformation | | 分子名称: | LEUCYL-TRNA SYNTHETASE, MAGNESIUM ION, TRNALEU5 UAA ISOACCEPTOR | | 著者 | Cusack, S, Palencia, A, Crepin, T, Hernandez, V, Akama, T, Baker, S.J, Bu, W, Feng, L, Freund, Y.R, Liu, L, Meewan, M, Mohan, M, Mao, W, Rock, F.L, Sexton, H, Sheoran, A, Zhang, Y, Zhang, Y, Zhou, Y, Nieman, J.A, Anugula, M.R, Keramane, E.M, Savariraj, K, Reddy, D.S, Sharma, R, Subedi, R, Singh, R, OLeary, A, Simon, N.L, DeMarsh, P.L, Mushtaq, S, Warner, M, Livermore, D.M, Alley, M.R.K, Plattner, J.J. | | 登録日 | 2013-01-18 | | 公開日 | 2013-04-17 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of a Novel Class of Boron-Based Antibacterials with Activity Against Gram-Negative Bacteria.
Antimicrob.Agents Chemother., 57, 2013
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3ZJU
 | | Ternary complex of E .coli leucyl-tRNA synthetase, tRNA(Leu) and the benzoxaborole AN3016 in the editing conformation | | 分子名称: | LEUCYL-TRNA SYNTHETASE, MAGNESIUM ION, TRNALEU5 UAA ISOACCEPTOR | | 著者 | Cusack, S, Palencia, A, Crepin, T, Hernandez, V, Akama, T, Baker, S.J, Bu, W, Feng, L, Freund, Y.R, Liu, L, Meewan, M, Mohan, M, Mao, W, Rock, F.L, Sexton, H, Sheoran, A, Zhang, Y, Zhang, Y, Zhou, Y, Nieman, J.A, Anugula, M.R, Keramane, E.M, Savariraj, K, Reddy, D.S, Sharma, R, Subedi, R, Singh, R, OLeary, A, Simon, N.L, DeMarsh, P.L, Mushtaq, S, Warner, M, Livermore, D.M, Alley, M.R.K, Plattner, J.J. | | 登録日 | 2013-01-18 | | 公開日 | 2013-04-17 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of a Novel Class of Boron-Based Antibacterials with Activity Against Gram-Negative Bacteria.
Antimicrob.Agents Chemother., 57, 2013
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3ZJV
 | | Ternary complex of E .coli leucyl-tRNA synthetase, tRNA(Leu) and the benzoxaborole AN3213 in the editing conformation | | 分子名称: | LEUCINE--TRNA LIGASE, TRNALEU5 UAA ISOACCEPTOR | | 著者 | Cusack, S, Palencia, A, Crepin, T, Hernandez, V, Akama, T, Baker, S.J, Bu, W, Feng, L, Freund, Y.R, Liu, L, Meewan, M, Mohan, M, Mao, W, Rock, F.L, Sexton, H, Sheoran, A, Zhang, Y, Zhang, Y, Zhou, Y, Nieman, J.A, Anugula, M.R, Keramane, E.M, Savariraj, K, Reddy, D.S, Sharma, R, Subedi, R, Singh, R, OLeary, A, Simon, N.L, DeMarsh, P.L, Mushtaq, S, Warner, M, Livermore, D.M, Alley, M.R.K, Plattner, J.J. | | 登録日 | 2013-01-18 | | 公開日 | 2013-04-17 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Discovery of a Novel Class of Boron-Based Antibacterials with Activity Against Gram-Negative Bacteria.
Antimicrob.Agents Chemother., 57, 2013
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3DBS
 | | Structure of PI3K gamma in complex with GDC0941 | | 分子名称: | 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Wiesmann, C, Ultsch, M. | | 登録日 | 2008-06-02 | | 公開日 | 2008-06-17 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | The identification of 2-(1H-indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (GDC-0941) as a potent, selective, orally bioavailable inhibitor of class I PI3 kinase for the treatment of cancer
J.Med.Chem., 51, 2008
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5J18
 | | Solution structure of Ras Binding Domain (RBD) of B-Raf complexed with Rigosertib (Complex I) | | 分子名称: | N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine, Serine/threonine-protein kinase B-raf | | 著者 | Dutta, K, Vasquez-Del Carpio, R, Aggarwal, A.K, Reddy, E.P. | | 登録日 | 2016-03-29 | | 公開日 | 2016-05-04 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling.
Cell, 165, 2016
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5J2R
 | | Solution structure of Ras Binding Domain (RBD) of B-Raf | | 分子名称: | N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine, Serine/threonine-protein kinase B-raf | | 著者 | Dutta, K, Vasquez-Del Carpio, R, Aggarwal, A.K, Reddy, E.P. | | 登録日 | 2016-03-29 | | 公開日 | 2016-05-04 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling.
Cell, 165, 2016
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5J17
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7L1X
 | | Structure of human CK2 alpha kinase (catalytic subunit) with the inhibitor 108600. | | 分子名称: | (2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one, Casein kinase II subunit alpha, GLYCEROL, ... | | 著者 | Rechkoblit, O, Aggarwal, A.K. | | 登録日 | 2020-12-15 | | 公開日 | 2021-08-11 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Simultaneous CK2/TNIK/DYRK1 inhibition by 108600 suppresses triple negative breast cancer stem cells and chemotherapy-resistant disease.
Nat Commun, 12, 2021
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