8KH8
 
 | | Crystal structure of FGFR4(V550L) kinase domain with 8z | | 分子名称: | 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ... | | 著者 | Lin, Q.M, Chen, X.J, Chen, Y.H. | | 登録日 | 2023-08-21 | | 公開日 | 2024-07-31 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
J.Med.Chem., 67, 2024
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8KH7
 | | Crystal structure of FGFR4 kinase domain with 8zc | | 分子名称: | 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ... | | 著者 | Lin, Q.M, Chen, X.J, Chen, Y.H. | | 登録日 | 2023-08-21 | | 公開日 | 2024-07-31 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
J.Med.Chem., 67, 2024
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3LG3
 | | 1.4A Crystal Structure of Isocitrate Lyase from Yersinia pestis CO92 | | 分子名称: | Isocitrate lyase | | 著者 | Sharma, S.S, Brunzelle, J.S, Skarina, T, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2010-01-19 | | 公開日 | 2010-04-14 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | 1.4A Crystal Structure of Isocitrate Lyase from Yersinia pestis CO92
To be Published
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8OTM
 | | structure of InhA from mycobacterium tuberculosis in complex with N-((1-(3-hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-oxo-2H-chromene-3-carboxamide | | 分子名称: | 1,2-ETHANEDIOL, 2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide, ACETATE ION, ... | | 著者 | Chebaiki, M, Maveyraud, L, Tamhaev, R, Lherbet, C, Mourey, L. | | 登録日 | 2023-04-21 | | 公開日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Eur.J.Med.Chem., 259, 2023
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8P7U
 | | The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes | | 分子名称: | 1-ethyl-1-methyl-cyclohexane, FORMIC ACID, GLYCEROL, ... | | 著者 | Dym, O, Aggarwal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. | | 登録日 | 2023-05-31 | | 公開日 | 2023-10-25 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase.
Acta Crystallogr D Struct Biol, 79, 2023
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6T8Z
 | | NAD+-dependent fungal formate dehydrogenase from Chaetomium thermophilum: A ternary complex with the oxidised form of the cofactor NAD+ and the substrate formate both at a primary and secondary sites. | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | 著者 | Isupov, M.N, Yelmazer, B, De Rose, S.A, Littlechild, J.A. | | 登録日 | 2019-10-25 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Structural insights into the NAD + -dependent formate dehydrogenase mechanism revealed from the NADH complex and the formate NAD + ternary complex of the Chaetomium thermophilum enzyme.
J.Struct.Biol., 212, 2020
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4ZZ5
 | | X-ray crystal structure of chitosan-binding module 2 derived from chitosanase/glucanase from Paenibacillus sp. IK-5 | | 分子名称: | 1,2-ETHANEDIOL, Glucanase/chitosanase, SULFATE ION | | 著者 | Shinya, S, Oi, H, Kitaoku, Y, Ohnuma, T, Numata, T, Fukamizo, T. | | 登録日 | 2015-05-22 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Mechanism of chitosan recognition by CBM32 carbohydrate-binding modules from a Paenibacillus sp. IK-5 chitosanase/glucanase
Biochem.J., 473, 2016
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6RB5
 | | Trypanothione reductase in complex with 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide | | 分子名称: | 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | 著者 | Ilari, A, Fiorillo, A, Battista, T, Mocci, S. | | 登録日 | 2019-04-09 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.977 Å) | | 主引用文献 | Spiro-containing derivatives show antiparasitic activity against Trypanosoma brucei through inhibition of the trypanothione reductase enzyme.
Plos Negl Trop Dis, 14, 2020
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6OFD
 | | The crystal structure of octadecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | 著者 | Feder, D, Schenk, G, Guddat, L.W, Hussein, W.M, McGeary, R.P, Kan, M.W. | | 登録日 | 2019-03-29 | | 公開日 | 2019-09-04 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Synthesis, evaluation and structural investigations of potent purple acid phosphatase inhibitors as drug leads for osteoporosis.
Eur.J.Med.Chem., 182, 2019
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5ITV
 | | Crystal structure of Bacillus subtilis BacC Dihydroanticapsin 7-dehydrogenase in complex with NADH | | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Dihydroanticapsin 7-dehydrogenase | | 著者 | Perinbam, K, Balaram, H, Row, T.N.G, Gopal, B. | | 登録日 | 2016-03-17 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Probing the influence of non-covalent contact networks identified by charge density analysis on the oxidoreductase BacC.
Protein Eng. Des. Sel., 30, 2017
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5HYU
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7N5O
 | | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, IMIDAZOLE, ... | | 著者 | Dougan, D.R, Lawson, J.D. | | 登録日 | 2021-06-06 | | 公開日 | 2021-09-08 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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9D6X
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6OF5
 | | The crystal structure of dodecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, FE (III) ION, ... | | 著者 | Feder, D, Schenk, G, Guddat, L.W, Hussein, W.M, McGeary, R.P. | | 登録日 | 2019-03-28 | | 公開日 | 2019-09-04 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Synthesis, evaluation and structural investigations of potent purple acid phosphatase inhibitors as drug leads for osteoporosis.
Eur.J.Med.Chem., 182, 2019
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9C1D
 | | Mycobaterium tuberculosis Pks13 acyltransferase incubated with DMSO | | 分子名称: | 1,2-ETHANEDIOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ... | | 著者 | Tang, S, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | 登録日 | 2024-05-29 | | 公開日 | 2025-05-21 | | 最終更新日 | 2025-10-01 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | SuFEx-based antitubercular compound irreversibly inhibits Pks13.
Nature, 645, 2025
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5NUF
 | | Cytosolic Malate Dehydrogenase 1 | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Young, D, Messens, J, Huang, J, Reichheld, J.-P. | | 登録日 | 2017-04-29 | | 公開日 | 2018-01-10 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Self-protection of cytosolic malate dehydrogenase against oxidative stress in Arabidopsis.
J. Exp. Bot., 69, 2018
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6ZHH
 | | Ca2+-ATPase from Listeria Monocytogenes with G4 insertion. | | 分子名称: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, BERYLLIUM TRIFLUORIDE ION, Calcium-transporting ATPase, ... | | 著者 | Basse Hansen, S, Dyla, M, Neumann, C, Quistgaard, E.M.H, Lauwring Andersen, J, Kjaergaard, M, Nissen, P. | | 登録日 | 2020-06-23 | | 公開日 | 2021-05-19 | | 最終更新日 | 2025-10-01 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | The Crystal Structure of the Ca 2+ -ATPase 1 from Listeria monocytogenes reveals a Pump Primed for Dephosphorylation.
J.Mol.Biol., 433, 2021
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5L96
 | | Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 1 | | 分子名称: | 1,2-ETHANEDIOL, 2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine, Bromodomain adjacent to zinc finger domain protein 2B | | 著者 | Lolli, G, Marchand, J.-R, Caflisch, A. | | 登録日 | 2016-06-09 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
J. Med. Chem., 59, 2016
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8ID7
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5O97
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9DL2
 | | Structure of proline utilization A complexed with 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | | 分子名称: | 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, Bifunctional protein PutA, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Tanner, J.J, Meeks, K.R. | | 登録日 | 2024-09-10 | | 公開日 | 2024-11-27 | | 最終更新日 | 2024-12-11 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Crystallographic Fragment Screening of a Bifunctional Proline Catabolic Enzyme Reveals New Inhibitor Templates for Proline Dehydrogenase and L-Glutamate-gamma-semialdehyde Dehydrogenase.
Molecules, 29, 2024
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9E0B
 | | Structure of proline utilization A complexed with (2,3-dihydro-1-benzofuran-5-yl)methanol | | 分子名称: | (2,3-dihydro-1-benzofuran-5-yl)methanol, Bifunctional protein PutA, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Tanner, J.J, Meeks, K.R. | | 登録日 | 2024-10-17 | | 公開日 | 2024-11-27 | | 最終更新日 | 2024-12-11 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Crystallographic Fragment Screening of a Bifunctional Proline Catabolic Enzyme Reveals New Inhibitor Templates for Proline Dehydrogenase and L-Glutamate-gamma-semialdehyde Dehydrogenase.
Molecules, 29, 2024
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6DUB
 | | Crystal structure of a methyltransferase | | 分子名称: | Alpha N-terminal protein methyltransferase 1B, GLYCEROL, RCC1, ... | | 著者 | Dong, C, Tempel, W, Li, Y, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | 登録日 | 2018-06-20 | | 公開日 | 2018-07-25 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | An asparagine/glycine switch governs product specificity of human N-terminal methyltransferase NTMT2.
Commun Biol, 1, 2018
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9FZ6
 | | A 2.58A crystal structure of S. aureus DNA gyrase and DNA with metals identified through anomalous scattering | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G)-3'), DNA (5'-D(*AP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | | 著者 | Morgan, H, Duman, R, Bax, B.D, Warren, A.J. | | 登録日 | 2024-07-04 | | 公開日 | 2024-10-23 | | 最終更新日 | 2024-11-27 | | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | | 主引用文献 | How Do Gepotidacin and Zoliflodacin Stabilize DNA Cleavage Complexes with Bacterial Type IIA Topoisomerases? 1. Experimental Definition of Metal Binding Sites.
Int J Mol Sci, 25, 2024
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5HR5
 | | Bovine Heart 6-Phosphofructo-2-Kinase/Fructose-2,6-Bisphosphatase (PFKFB2) | | 分子名称: | 1,4-DIETHYLENE DIOXIDE, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2, ... | | 著者 | Crochet, R.B. | | 登録日 | 2016-01-22 | | 公開日 | 2016-11-16 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Crystal structure of heart 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase (PFKFB2) and the inhibitory influence of citrate on substrate binding.
Proteins, 85, 2017
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