5NXP
| Carbonic Anhydrase II Inhibitor RA7 | 分子名称: | 2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION | 著者 | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | 登録日 | 2017-05-10 | 公開日 | 2018-01-17 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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5NXW
| Carbonic Anhydrase II Inhibitor RA9 | 分子名称: | 2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION | 著者 | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | 登録日 | 2017-05-11 | 公開日 | 2018-01-17 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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8AAE
| CAII in complex with para-carboran-propylsulfonamid | 分子名称: | Carbonic anhydrase 2, Para-Carborane propyl-sulfonamide, ZINC ION | 著者 | Brynda, J, Rezacova, P. | 登録日 | 2022-07-01 | 公開日 | 2023-05-10 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | B-H⋯ pi and C-H⋯ pi interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides. Phys Chem Chem Phys, 25, 2023
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8AA6
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3I8W
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6YEM
| H1N1 2009 PA Endonuclease in complex with Quambalarine B | 分子名称: | 3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione, CHLORIDE ION, MAGNESIUM ION, ... | 著者 | Radilova, K, Brynda, J. | 登録日 | 2020-03-25 | 公開日 | 2020-09-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Unraveling the anti-influenza effect of flavonoids: Experimental validation of luteolin and its congeners as potent influenza endonuclease inhibitors. Eur.J.Med.Chem., 208, 2020
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6YA5
| 2009 H1N1 PA Endonuclease in complex with LU2 | 分子名称: | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | 著者 | Radilova, K, Brynda, J. | 登録日 | 2020-03-11 | 公開日 | 2020-09-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Unraveling the anti-influenza effect of flavonoids: Experimental validation of luteolin and its congeners as potent influenza endonuclease inhibitors. Eur.J.Med.Chem., 208, 2020
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7QBN
| Structure of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | 分子名称: | (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Benysek, J, Busa, M, Mares, M. | 登録日 | 2021-11-19 | 公開日 | 2022-01-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes. J Enzyme Inhib Med Chem, 37, 2022
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7QBL
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7QBM
| Structure of the activation intermediate of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602 | 分子名称: | ACETATE ION, Cathepsin K, MAGNESIUM ION, ... | 著者 | Benysek, J, Busa, M, Mares, M. | 登録日 | 2021-11-19 | 公開日 | 2022-01-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes. J Enzyme Inhib Med Chem, 37, 2022
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7QBO
| Structure of the activation intermediate of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | 分子名称: | (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | 著者 | Benysek, J, Busa, M, Mares, M. | 登録日 | 2021-11-19 | 公開日 | 2022-01-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes. J Enzyme Inhib Med Chem, 37, 2022
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7AS0
| Influenza A PB2 in complex with VX-787 | 分子名称: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, BROMIDE ION, Polymerase basic protein 2 | 著者 | Radilova, K, Brynda, J. | 登録日 | 2020-10-26 | 公開日 | 2021-02-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase. Molecules, 26, 2021
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7AS1
| Influenza A PB2 (F404Y mutation) in complex with VX-787 | 分子名称: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, CHLORIDE ION, Polymerase basic protein 2 | 著者 | Radilova, K, Brynda, J. | 登録日 | 2020-10-26 | 公開日 | 2021-02-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase. Molecules, 26, 2021
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7AS2
| Influenza A PB2 (M431 mutation) in complex with VX-787 | 分子名称: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, Polymerase basic protein 2 | 著者 | Radilova, K, Brynda, J. | 登録日 | 2020-10-26 | 公開日 | 2021-02-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase. Molecules, 26, 2021
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7AS3
| Influenza A PB2 (H357N mutation) in complex with VX-787 | 分子名称: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, Polymerase basic protein 2 | 著者 | Radilova, K, Brynda, J. | 登録日 | 2020-10-26 | 公開日 | 2021-02-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase. Molecules, 26, 2021
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6QBG
| Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 14 | 分子名称: | (3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 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 | Brynda, J, Houstecka, R, Majer, P, Mares, M. | 登録日 | 2018-12-21 | 公開日 | 2020-01-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis. J.Med.Chem., 63, 2020
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6QBH
| Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 33 | 分子名称: | (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione, 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 | Brynda, J, Houstecka, R, Majer, P, Mares, M. | 登録日 | 2018-12-21 | 公開日 | 2020-01-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis. J.Med.Chem., 63, 2020
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6QCB
| Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9 | 分子名称: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cathepsin D, ... | 著者 | Brynda, J, Houstecka, R, Majer, P, Mares, M. | 登録日 | 2018-12-27 | 公開日 | 2020-01-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis. J.Med.Chem., 63, 2020
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5LMK
| Structure of phopsho-CDK2-cyclin A in complex with an ATP-competitive inhibitor | 分子名称: | 4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide, Cyclin-A2, Cyclin-dependent kinase 2, ... | 著者 | Echalier, A. | 登録日 | 2016-08-01 | 公開日 | 2017-01-25 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines. Eur J Med Chem, 126, 2016
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8AB5
| Structure of E. coli GlpG in complex with peptide derived inhibitor Ac-VRHA-conh-[4-(4-butyl)-phenoxy-1-phenyl-2-butyl] | 分子名称: | Ac-VRHA-conh-[4-(4-butyl)-phenoxy-1-phenyl-2-butyl], Rhomboid protease GlpG | 著者 | Skerlova, J, Polovinkin, V, Bach, K, Borshchevskiy, V, Strisovsky, K. | 登録日 | 2022-07-04 | 公開日 | 2023-10-25 | 最終更新日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Extensive targeting of chemical space at the prime side of ketoamide inhibitors of rhomboid proteases by branched substituents empowers their selectivity and potency. Eur.J.Med.Chem., 275, 2024
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4O1G
| MTB adenosine kinase in complex with gamma-Thio-ATP | 分子名称: | Adenosine kinase, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, SODIUM ION | 著者 | Dostal, J, Brynda, J, Hocek, M, Pichova, I. | 登録日 | 2013-12-15 | 公開日 | 2014-11-26 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides J.Med.Chem., 57, 2014
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3QSD
| Structure of cathepsin B1 from Schistosoma mansoni in complex with CA074 inhibitor | 分子名称: | ACETATE ION, Cathepsin B-like peptidase (C01 family), DI(HYDROXYETHYL)ETHER, ... | 著者 | Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M. | 登録日 | 2011-02-21 | 公開日 | 2011-08-10 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Structural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoni. J.Biol.Chem., 286, 2011
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4O1L
| Human Adenosine Kinase in complex with inhibitor | 分子名称: | 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Adenosine kinase, MAGNESIUM ION | 著者 | Brynda, J, Dostal, J, Pichova, I, Hodcek, M. | 登録日 | 2013-12-16 | 公開日 | 2014-11-26 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides J.Med.Chem., 57, 2014
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3S3Q
| Structure of cathepsin B1 from Schistosoma mansoni in complex with K11017 inhibitor | 分子名称: | ACETATE ION, Cathepsin B-like peptidase (C01 family), N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide | 著者 | Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M. | 登録日 | 2011-05-18 | 公開日 | 2011-08-10 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoni. J.Biol.Chem., 286, 2011
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4PVV
| Micobacterial Adenosine Kinase in complex with inhibitor | 分子名称: | 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Adenosine kinase | 著者 | Pichova, I, Hocek, M, Dostal, J, Rezacova, P. | 登録日 | 2014-03-18 | 公開日 | 2014-11-26 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides J.Med.Chem., 57, 2014
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