8PH4
 
 | | Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MALONATE ION, ... | | 著者 | Barthel, T, Altincekic, N, Jores, N, Wollenhaupt, J, Weiss, M.S, Schwalbe, H. | | 登録日 | 2023-06-18 | | 公開日 | 2024-01-31 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Targeting the Main Protease (M pro , nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies.
Acs Chem.Biol., 19, 2024
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4X4J
 | | Structural and Functional Studies of BexE: Insights into Oxidation During BE-7585A Biosynthesis | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, Putative oxygenase, SULFATE ION | | 著者 | Tsai, S.-C, Jackson, D.R, Patel, A, Barajas, J.F, Rohr, J, Yu, X, Liu, H.-W, Sasaki, E, Calveras, J, Metsa-Ketela, M. | | 登録日 | 2014-12-02 | | 公開日 | 2015-12-02 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Structural and Functional Studies of BexE: Insights into Oxidation During BE-7585A Biosynthesis
To Be Published
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6YKH
 | | Metala-Carborane di-ethyl-sulfonamide (cis isomer) in complex with CA IX mimic | | 分子名称: | Carbonic anhydrase 2, Metala-Carborane di-ethyl-sulfonamide, ZINC ION | | 著者 | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | | 登録日 | 2020-04-06 | | 公開日 | 2020-09-09 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Cobalt Bis(dicarbollide) Alkylsulfonamides: Potent and Highly Selective Inhibitors of Tumor Specific Carbonic Anhydrase IX.
Chempluschem, 86, 2021
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4X62
 | | Crystal Structure of 30S ribosomal subunit from Thermus thermophilus | | 分子名称: | 16S rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | | 著者 | Demirci, H, Chen, J, Choi, J, Soltis, M, Puglisi, J.D. | | 登録日 | 2014-12-06 | | 公開日 | 2015-11-18 | | 最終更新日 | 2019-12-25 | | 実験手法 | X-RAY DIFFRACTION (3.4492 Å) | | 主引用文献 | N(6)-methyladenosine in mRNA disrupts tRNA selection and translation-elongation dynamics.
Nat.Struct.Mol.Biol., 23, 2016
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4X31
 | | Room temperature structure of bacteriorhodopsin from lipidic cubic phase obtained with serial millisecond crystallography using synchrotron radiation | | 分子名称: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, RETINAL | | 著者 | Nogly, P, James, D, Wang, D, White, T, Zatsepin, N, Shilova, A, Nelson, G, Liu, H, Johansson, L, Heymann, M, Jaeger, K, Metz, M, Wickstrand, C, Wu, W, Baath, P, Berntsen, P, Oberthuer, D, Panneels, V, Cherezov, V, Chapman, H, Spence, J, Schertler, G, Neutze, R, Moraes, I, Burghammer, M, Standfuss, J, Weierstall, U. | | 登録日 | 2014-11-27 | | 公開日 | 2015-02-18 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Lipidic cubic phase serial millisecond crystallography using synchrotron radiation.
Iucrj, 2, 2015
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4X65
 | | Crystal Structure of 30S ribosomal subunit from Thermus thermophilus | | 分子名称: | 16S rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | | 著者 | Demirci, H, Chen, J, Choi, J, Soltis, M, Puglisi, J.D. | | 登録日 | 2014-12-06 | | 公開日 | 2015-11-18 | | 最終更新日 | 2019-12-25 | | 実験手法 | X-RAY DIFFRACTION (3.345 Å) | | 主引用文献 | N(6)-methyladenosine in mRNA disrupts tRNA selection and translation-elongation dynamics.
Nat.Struct.Mol.Biol., 23, 2016
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6YOI
 | | Meta-Carborane di-propyl-sulfonamide in complex with CA IX mimic | | 分子名称: | Carbonic anhydrase 2, Meta-Carborane di-propyl-sulfonamide, ZINC ION | | 著者 | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | | 登録日 | 2020-04-14 | | 公開日 | 2020-08-19 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme.
Chemistry, 26, 2020
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4XE4
 | | Coagulation Factor XII protease domain crystal structure | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XII, GLYCEROL | | 著者 | Pathak, M, Wilmann, P, Awford, J, Li, C, Fisher, P.M, Dreveny, I, Dekker, L.V, Emsley, J. | | 登録日 | 2014-12-22 | | 公開日 | 2015-02-04 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Coagulation factor XII protease domain crystal structure.
J.Thromb.Haemost., 13, 2015
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4XG2
 | | Crystal structure of ligand-free Syk | | 分子名称: | Tyrosine-protein kinase SYK | | 著者 | Lee, S.J, Choi, J, Han, B.G, Song, H, Koh, J.S, Lee, B.I. | | 登録日 | 2014-12-30 | | 公開日 | 2015-12-30 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Crystal structures of spleen tyrosine kinase in complex with novel inhibitors: structural insights for design of anticancer drugs
Febs J., 283, 2016
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7AVC
 | | DoBi scaffold based on PIH1D1 N-terminal domain | | 分子名称: | GLYCEROL, PIH1 domain-containing protein 1, SODIUM ION | | 著者 | Kolenko, P, Pham, N.P, Pavlicek, J, Mikulecky, P, Schneider, B. | | 登録日 | 2020-11-05 | | 公開日 | 2021-02-10 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Protein Binder (ProBi) as a New Class of Structurally Robust Non-Antibody Protein Scaffold for Directed Evolution.
Viruses, 13, 2021
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4XG8
 | | Crystal structure of an inhibitor-bound Syk | | 分子名称: | 1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol, Tyrosine-protein kinase SYK | | 著者 | Lee, S.J, Choi, J, Han, B.G, Song, H, Koh, J.S, Lee, B.I. | | 登録日 | 2014-12-30 | | 公開日 | 2015-12-30 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Crystal structures of spleen tyrosine kinase in complex with novel inhibitors: structural insights for design of anticancer drugs
Febs J., 283, 2016
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6YO7
 | | Ortho-Carborane di-propyl-sulfonamide in complex with CA IX mimic | | 分子名称: | Carbonic anhydrase 2, Ortho-Carborane di-propyl-sulfonamide, ZINC ION | | 著者 | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | | 登録日 | 2020-04-14 | | 公開日 | 2020-08-19 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme.
Chemistry, 26, 2020
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7AW2
 | | MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library | | 分子名称: | 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine, Tyrosine-protein kinase Mer | | 著者 | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | 登録日 | 2020-11-06 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AW1
 | | MerTK kinase domain in complex with a type 2 inhibitor | | 分子名称: | N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer | | 著者 | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | 登録日 | 2020-11-06 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AVZ
 | | MerTK kinase domain in complex with a bisaminopyrimidine inhibitor | | 分子名称: | (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase Mer | | 著者 | Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | 登録日 | 2020-11-06 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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6V9S
 | | Structure-based development of subtype-selective orexin 1 receptor antagonists | | 分子名称: | CHOLESTEROL, OLEIC ACID, Orexin receptor type 1,GlgA glycogen synthase chimera, ... | | 著者 | Hellmann, J, Drabek, M, Yin, J, Huebner, H, Kraus, F, Proell, T, Weikert, D, Kolb, P, Rosenbaum, D.M, Gmeiner, P. | | 登録日 | 2019-12-16 | | 公開日 | 2020-07-15 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Structure-based development of a subtype-selective orexin 1 receptor antagonist.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4XG3
 | | Crystal structure of an inhibitor-bound Syk | | 分子名称: | 4-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1H-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate, Tyrosine-protein kinase SYK | | 著者 | Lee, S.J, Choi, J, Han, B.G, Song, H, Koh, J.S, Lee, B.I. | | 登録日 | 2014-12-30 | | 公開日 | 2015-12-30 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Crystal structures of spleen tyrosine kinase in complex with novel inhibitors: structural insights for design of anticancer drugs
Febs J., 283, 2016
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7B73
 | | Insight into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2. | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, GLYCEROL, Short-chain dehydrogenase/reductase SDR | | 著者 | Wessel, J, Petrillo, G, Estevez, M, Bosh, S, Seeger, M, Dijkman, W.P, Hidalgo, A, Uson, I, Osuna, S, Schallmey, A. | | 登録日 | 2020-12-09 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2.
Febs J., 288, 2021
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8TUM
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2Y7B
 | | Crystal structure of the PH domain of human Actin-binding protein anillin ANLN | | 分子名称: | 1,2-ETHANEDIOL, ACTIN-BINDING PROTEIN ANILLIN | | 著者 | Vollmar, M, Wang, J, Krojer, T, Elkins, J, Filippakopoulos, P, Ugochukwu, E, Cocking, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S. | | 登録日 | 2011-01-31 | | 公開日 | 2011-03-30 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal Structure of the Ph Domain of Human Actin-Binding Protein Anillin Anln
To be Published
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6YOL
 | | Meta-Nidocarborane propyl-sulfonamide in complex with CA IX mimic | | 分子名称: | Carbonic anhydrase 2, Meta-Nidocarborane propyl-sulfonamide, ZINC ION | | 著者 | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | | 登録日 | 2020-04-14 | | 公開日 | 2020-08-19 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme.
Chemistry, 26, 2020
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6YO2
 | | Meta-Carborane propyl-sulfonamide in complex with CA IX mimic | | 分子名称: | Carbonic anhydrase 2, Meta-Carborane propyl-sulfonamide, ZINC ION | | 著者 | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | | 登録日 | 2020-04-14 | | 公開日 | 2020-08-19 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme.
Chemistry, 26, 2020
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4XG7
 | | Crystal structure of an inhibitor-bound Syk | | 分子名称: | 1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol, Tyrosine-protein kinase SYK | | 著者 | Lee, S.J, Choi, J, Han, B.G, Song, H, Koh, J.S, Lee, B.I. | | 登録日 | 2014-12-30 | | 公開日 | 2015-12-30 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Crystal structures of spleen tyrosine kinase in complex with novel inhibitors: structural insights for design of anticancer drugs
Febs J., 283, 2016
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8TUX
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8TUW
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