7WUP
 
 | | The crystal structure of ApiI | | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ApiI, ... | | 著者 | Zhou, J, Lu, J. | | 登録日 | 2022-02-09 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | The crystal structure of ApiI
To Be Published
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5HE2
 | | Bovine GRK2 in complex with Gbetagamma subunits and CCG224406 | | 分子名称: | (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Cato, M.C, Waninger-Saroni, J, Tesmer, J.J.G. | | 登録日 | 2016-01-05 | | 公開日 | 2016-05-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | | 主引用文献 | Structure-Based Design, Synthesis, and Biological Evaluation of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
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3FLJ
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4KQH
 | | Crystal structure of CobT E317A | | 分子名称: | 1,2-ETHANEDIOL, Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase, PHOSPHATE ION, ... | | 著者 | Chan, C.H, Newmister, S.A, Taylor, K.C, Claas, K.R, Rayment, I, Escalante-Semerena, J.C. | | 登録日 | 2013-05-15 | | 公開日 | 2014-03-12 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Dissecting cobamide diversity through structural and functional analyses of the base-activating CobT enzyme of Salmonella enterica.
Biochim.Biophys.Acta, 1840, 2014
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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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6I44
 | | Allosteric activation of human prekallikrein by apple domain disc rotation | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | 著者 | Li, C, Pathak, M, MaCrae, K, Dreveny, I, Emsley, J. | | 登録日 | 2018-11-09 | | 公開日 | 2019-03-06 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | | 主引用文献 | Plasma kallikrein structure reveals apple domain disc rotated conformation compared to factor XI.
J.Thromb.Haemost., 17, 2019
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1CVR
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7ER2
 | | Crystal structure of EGFR 696-1022 T790M/C797S in complex with LS_2_40 | | 分子名称: | 5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine, Epidermal growth factor receptor | | 著者 | Zhu, S.J, Yun, C.H. | | 登録日 | 2021-05-05 | | 公開日 | 2022-04-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.662 Å) | | 主引用文献 | Optimization of Brigatinib as New Wild-Type Sparing Inhibitors of EGFR T790M/C797S Mutants.
Acs Med.Chem.Lett., 13, 2022
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3AAV
 | | Bovine beta-trypsin bound to meta-diamidino schiff base copper (II) chelate | | 分子名称: | 3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hydroxybenzenecarboximidamide), CALCIUM ION, COPPER (II) ION, ... | | 著者 | Iyaguchi, D, Kawano, S, Toyota, E. | | 登録日 | 2009-11-26 | | 公開日 | 2010-04-07 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural basis for the design of novel Schiff base metal chelate inhibitors of trypsin
Bioorg.Med.Chem., 18, 2010
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6U11
 | | Xenopus laevis N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase (NAGPA) (C46S C219S C453S C480S C486S) with CTD mostly flexible | | 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, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Gorelik, A, Illes, K, Nagar, B. | | 登録日 | 2019-08-15 | | 公開日 | 2020-02-19 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Crystal Structure of the Mannose-6-Phosphate Uncovering Enzyme.
Structure, 28, 2020
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6B1F
 | | Crystal structure KPC-2 beta-lactamase complexed with WCK 4234 by soaking | | 分子名称: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile, 1,2-ETHANEDIOL, CITRIC ACID, ... | | 著者 | van den Akker, F, Nguyen, N.Q. | | 登録日 | 2017-09-18 | | 公開日 | 2018-08-01 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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1L66
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6EU5
 | | Leishmania major N-myristoyltransferase with bound myristoyl-CoA and inhibitor | | 分子名称: | 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA | | 著者 | Brenk, R, Kehrein, J, Kersten, C. | | 登録日 | 2017-10-27 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.496083 Å) | | 主引用文献 | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
J.Med.Chem., 2019
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4ZTL
 | | Irak4-inhibitor co-structure | | 分子名称: | (1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol, Interleukin-1 receptor-associated kinase 4 | | 著者 | Fischmann, T.O. | | 登録日 | 2015-05-14 | | 公開日 | 2015-09-02 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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6ATF
 | | HLA-DRB1*1402 in complex with Vimentin59-71 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Scally, S.W, Ting, Y.T, Rossjohn, J. | | 登録日 | 2017-08-29 | | 公開日 | 2017-09-13 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Molecular basis for increased susceptibility of Indigenous North Americans to seropositive rheumatoid arthritis.
Ann. Rheum. Dis., 76, 2017
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6QE1
 | | P38 alpha complex with AR117046 | | 分子名称: | 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | 著者 | Brown, D.G, Hurley, C, Irving, S.L. | | 登録日 | 2019-01-03 | | 公開日 | 2020-01-29 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | P38 alpha complex with AR117045 and AR117046
To Be Published
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3PJ8
 | | Structure of CDK2 in complex with a Pyrazolo[4,3-d]pyrimidine Bioisostere of Roscovitine. | | 分子名称: | (2R)-2-{[7-(benzylamino)-3-(propan-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino}butan-1-ol, Cell division protein kinase 2 | | 著者 | McNae, I.W, Jorda, R, Havlicek, L, Strnad, M, Voller, J, Walkinshaw, M.D, Krystof, V. | | 登録日 | 2010-11-09 | | 公開日 | 2011-04-06 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Pyrazolo[4,3-d]pyrimidine Bioisostere of Roscovitine: Evaluation of a Novel Selective Inhibitor of Cyclin-Dependent Kinases with Antiproliferative Activity.
J.Med.Chem., 54, 2011
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4OGT
 | | Co-Crystal Structure of MDM2 with Inhbitor Compound 46 | | 分子名称: | 6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | 登録日 | 2014-01-16 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.5361 Å) | | 主引用文献 | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
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3VS5
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | | 分子名称: | 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, CALCIUM ION, Tyrosine-protein kinase HCK | | 著者 | Kuratani, M, Tomabechi, Y, Handa, N, Yokoyama, S. | | 登録日 | 2012-04-21 | | 公開日 | 2013-05-01 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.851 Å) | | 主引用文献 | A Pyrrolo-Pyrimidine Derivative Targets Human Primary AML Stem Cells in Vivo
Sci Transl Med, 5, 2013
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9QWK
 | | Crystal structure of S2c-a5b6 TCR in complex with CD1c | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Karuppiah, V, Rangel, V.L. | | 登録日 | 2025-04-14 | | 公開日 | 2025-08-20 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | A CD1c lipid agnostic T cell receptor bispecific engager redirects T cells against CD1c + cells.
Front Immunol, 16, 2025
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5TFX
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6B1H
 | | Crystal structure KPC-2 beta-lactamase complexed with WCK 4234 by co-crystallization | | 分子名称: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile, ACETATE ION, CHLORIDE ION, ... | | 著者 | van den Akker, F, Nhuyen, N.Q. | | 登録日 | 2017-09-18 | | 公開日 | 2018-08-01 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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5TBB
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3CP5
 | | Cytochrome c from rhodothermus marinus | | 分子名称: | Cytochrome c, HEME C, SULFATE ION | | 著者 | Stelter, M, Melo, A, Saraiva, L, Teixeira, M, Archer, M. | | 登録日 | 2008-03-31 | | 公開日 | 2008-10-28 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | A novel type of monoheme cytochrome c: biochemical and structural characterization at 1.23 A resolution of rhodothermus marinus cytochrome c
Biochemistry, 47, 2008
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5TC2
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