6SX3
 
 | | Intercalation of heterocyclic ligand between quartets in G-rich tetrahelical structure | | 分子名称: | VK2, ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide | | 著者 | Kotar, A, Kocman, V, Plavec, J. | | 登録日 | 2019-09-24 | | 公開日 | 2019-12-11 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Intercalation of a Heterocyclic Ligand between Quartets in a G-Rich Tetrahelical Structure.
Chemistry, 26, 2020
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4PV7
 | | Cocrystal structure of dipeptidyl-peptidase 4 with an indole scaffold inhibitor | | 分子名称: | 1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine, Dipeptidyl peptidase 4 soluble form | | 著者 | Xiao, P, Guo, R, Huang, S, Cui, H, Ye, S, Zhang, Z. | | 登録日 | 2014-03-15 | | 公開日 | 2015-03-18 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (3.24 Å) | | 主引用文献 | Discovery of dipeptidyl peptidase IV (DPP4) inhibitors based on a novel indole scaffold
Chin.Chem.Lett., 25, 2014
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4B8M
 | | Aurora B kinase in complex with VX-680 | | 分子名称: | AURORA KINASE B-A, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, INNER CENTROMERE PROTEIN A | | 著者 | Sessa, F, Villa, F. | | 登録日 | 2012-08-28 | | 公開日 | 2013-07-10 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structural and Biochemical Analysis of an Aurora B Kinase Mutant Reveals a Multistep Activation Mechanism
To be Published
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4P8J
 | | Structure of ribB | | 分子名称: | 3,4-dihydroxy-2-butanone 4-phosphate synthase, GLYCEROL | | 著者 | Islam, Z, Kumar, A, Singh, S, Salmon, L, Karthikeyan, S. | | 登録日 | 2014-03-31 | | 公開日 | 2015-03-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Structural Basis for Competitive Inhibition of 3,4-Dihydroxy-2-butanone-4-phosphate Synthase from Vibrio cholerae.
J.Biol.Chem., 290, 2015
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3OKH
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1UY3
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4PNU
 | | E. coli sliding clamp in complex with (R)-6-bromo-9-(2-((R)-1-carboxy-2-phenylethylamino)-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid | | 分子名称: | (2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Yin, Z, Oakley, A.J. | | 登録日 | 2014-02-21 | | 公開日 | 2014-03-05 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Bacterial Sliding Clamp Inhibitors that Mimic the Sequential Binding Mechanism of Endogenous Linear Motifs.
J.Med.Chem., 58, 2015
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7HIF
 | | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z33546965 (CHIKV_MacB-x1491) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-10-02 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
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7HIJ
 | | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z4628744292 (CHIKV_MacB-x1739) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(4-methyl-1H-pyrazol-5-yl)pyridine, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-10-02 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
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7HIK
 | | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z19674820 (CHIKV_MacB-x1742) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-HYDROXY-BENZOIC ACID METHYL ESTER, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-10-02 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
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7HIB
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0015381-001 (CHIKV_MacB-x2183) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-10-02 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Group deposition of Chikungunya virus nsP3 macrodomain in complex with SARS-CoV-2 NSP3 Macrodomain inhibitors
To Be Published
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2WKE
 | | Crystal structure of the Actinomadura R39 DD-peptidase inhibited by 6- beta-iodopenicillanate. | | 分子名称: | (3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid, COBALT (II) ION, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE, ... | | 著者 | Sauvage, E, Herman, R, Kerff, F, Charlier, P. | | 登録日 | 2009-06-10 | | 公開日 | 2009-12-01 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structural Basis of the Inhibition of Class a Beta-Lactamases and Penicillin-Binding Proteins by 6-Beta-Iodopenicillanate.
J.Am.Chem.Soc., 131, 2009
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5XT8
 | | Magnesium bound apo structure of thymidylate kinase (form I) from Thermus thermophilus HB8 | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | 著者 | Chaudhary, S.K, Jeyakanthan, J, Sekar, K. | | 登録日 | 2017-06-17 | | 公開日 | 2018-04-18 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Structural and functional roles of dynamically correlated residues in thymidylate kinase.
Acta Crystallogr D Struct Biol, 74, 2018
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2ZQC
 | | Aztreonam acyl-intermediate structure of class a beta-lactam Toho-1 E166A/R274N/R276N triple mutant | | 分子名称: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, Beta-lactamase Toho-1, SULFATE ION | | 著者 | Nitanai, Y, Shimamura, T, Uchiyama, T, Ishii, Y, Takehira, M, Yutani, K, Matsuzawa, H, Miyano, M. | | 登録日 | 2008-08-07 | | 公開日 | 2009-07-28 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Structural Basis of Extend Spectrum Beta-Lactamase in Correlation of Enzymatic Kinetics and Thermal Stability of Acyl-Intermediates
To be Published
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7HIS
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188455-02 (CHIKV_MacB-x2364) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Almahli, H, Balcomb, B.H, Capkin, E, Chandran, A.V, Chen, W, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Saleem, R.S.Z, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Todd, M.H, Fearon, D, von Delft, F. | | 登録日 | 2024-10-04 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center
To Be Published
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4PKW
 | | Anthrax toxin lethal factor with bound small molecule inhibitor GM6001 | | 分子名称: | 1,2-ETHANEDIOL, 3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE, GLYCEROL, ... | | 著者 | Maize, K.M, De la Mora, T, Finzel, B.C. | | 登録日 | 2014-05-15 | | 公開日 | 2014-11-12 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.
Acta Crystallogr.,Sect.D, 70, 2014
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7HID
 | | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z50145861 (CHIKV_MacB-x1487) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-10-02 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
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1UU6
 | | X-RAY CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMICOLA GRISEA CEL12A IN COMPLEX WITH A SOAKED CELLOPENTAOSE | | 分子名称: | ENDO-BETA-1,4-GLUCANASE, TETRAETHYLENE GLYCOL, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | 著者 | Berglund, G.I, Shaw, A, Stahlberg, J, Kenne, L, Driguez, T.H, Mitchinson, C, Sandgren, M. | | 登録日 | 2003-12-15 | | 公開日 | 2004-09-16 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Crystal Complex Structures Reveal How Substrate is Bound in the -4 to the +2 Binding Sites of Humicola Grisea Cel12A
J.Mol.Biol., 342, 2004
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7HIW
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188504-02 (CHIKV_MacB-x2437) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Almahli, H, Balcomb, B.H, Capkin, E, Chandran, A.V, Chen, W, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Saleem, R.S.Z, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Todd, M.H, Fearon, D, von Delft, F. | | 登録日 | 2024-10-04 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center
To Be Published
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3SQQ
 | | CDK2 in complex with inhibitor RC-3-96 | | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | | 著者 | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | 登録日 | 2011-07-06 | | 公開日 | 2012-10-31 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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5O72
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, 2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Bertoletti, N, Braun, F, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | 登録日 | 2017-06-07 | | 公開日 | 2018-06-06 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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5XDK
 | | Crystal structure of EGFR 696-1022 T790M in complex with CO-1686 | | 分子名称: | Epidermal growth factor receptor, N-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide | | 著者 | Yan, X.E, Yun, C.H. | | 登録日 | 2017-03-28 | | 公開日 | 2017-12-13 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.346 Å) | | 主引用文献 | Structural basis of mutant-selectivity and drug-resistance related to CO-1686.
Oncotarget, 8, 2017
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2WKI
 | | Crystal structure of the OXA-10 K70C mutant at pH 7.0 | | 分子名称: | 1,2-ETHANEDIOL, BETA-LACTAMASE OXA-10, GLYCEROL, ... | | 著者 | Vercheval, L, Bauvois, C, Kerff, F, Sauvage, E, Guiet, R, Charlier, P, Galleni, M. | | 登録日 | 2009-06-11 | | 公開日 | 2010-08-25 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Three Factors that Modulate the Activity of Class D Beta-Lactamases and Interfere with the Post-Translational Carboxylation of Lys70.
Biochem.J., 432, 2010
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3FGY
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1E5J
 | | ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN THE TETRAGONAL CRYSTAL FORM IN COMPLEX WITH METHYL-4II-S-ALPHA-CELLOBIOSYL-4II-THIO-BETA-CELLOBIOSIDE | | 分子名称: | CALCIUM ION, ENDOGLUCANASE 5A, alpha-D-glucopyranose-(1-4)-4-thio-beta-D-glucopyranose-(1-4)-4-thio-beta-D-glucopyranose-(1-4)-methyl beta-D-glucopyranoside | | 著者 | Fort, S, Varrot, A, Schulein, M, Cottaz, S, Driguez, H, Davies, G.J. | | 登録日 | 2000-07-26 | | 公開日 | 2001-07-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Mixed-Linkage Cellooligosaccharides: A New Class of Glycoside Hydrolase Inhibitors
Chembiochem, 2, 2001
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