7RJ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rj8 by Molmil](/molmil-images/mine/7rj8) | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | 分子名称: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | 著者 | Pokross, M, Muckelbauer, J. | 登録日 | 2021-07-20 | 公開日 | 2022-02-23 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | 主引用文献 | Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors. J.Med.Chem., 65, 2022
|
|
7RJ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rj6 by Molmil](/molmil-images/mine/7rj6) | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | 分子名称: | (1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | 著者 | Muckelbauer, J. | 登録日 | 2021-07-20 | 公開日 | 2022-02-23 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.132 Å) | 主引用文献 | Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors. J.Med.Chem., 65, 2022
|
|
7RJ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rj7 by Molmil](/molmil-images/mine/7rj7) | |
8G4V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g4v by Molmil](/molmil-images/mine/8g4v) | Horse liver alcohol dehydrogense His-51-Gln form complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | 著者 | Plapp, B.V, Subramanian, R. | 登録日 | 2023-02-10 | 公開日 | 2023-02-22 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Histidine-51 facilitates deprotonation of the zinc-bound ligand during catalysis by horse liver alcohol dehydrogenase To Be Published
|
|
4NWK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nwk by Molmil](/molmil-images/mine/4nwk) | Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6-methoxy-1-isoquinolinyl)ox y)-l-prolinamide | 分子名称: | GLYCEROL, HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide, ... | 著者 | Muckelbauer, J.K, Klei, H.E. | 登録日 | 2013-12-06 | 公開日 | 2014-03-26 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 57, 2014
|
|
4NWL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nwl by Molmil](/molmil-images/mine/4nwl) | Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamide | 分子名称: | HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, ZINC ION | 著者 | Muckelbauer, J.K, Klei, H.E. | 登録日 | 2013-12-06 | 公開日 | 2014-03-26 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 57, 2014
|
|
3S2A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s2a by Molmil](/molmil-images/mine/3s2a) | Crystal structure of PI3K-gamma in complex with a quinoline inhibitor | 分子名称: | N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | 登録日 | 2011-05-16 | 公開日 | 2011-06-08 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Phospshoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors: Discovery and Structure-Activity Relationships of a Series of Quinoline and Quinoxaline Derivatives. J.Med.Chem., 54, 2011
|
|
4FLH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4flh by Molmil](/molmil-images/mine/4flh) | Crystal structure of human PI3K-gamma in complex with AMG511 | 分子名称: | 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | 登録日 | 2012-06-14 | 公開日 | 2012-08-29 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Selective Class I Phosphoinositide 3-Kinase Inhibitors: Optimization of a Series of Pyridyltriazines Leading to the Identification of a Clinical Candidate, AMG 511. J.Med.Chem., 55, 2012
|
|
7JQA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jqa by Molmil](/molmil-images/mine/7jqa) | EQADH-NADH-4-BROMOBENZYL ALCOHOL, P21 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Alcohol dehydrogenase E chain, ... | 著者 | Plapp, B.V, Ramaswamy, S. | 登録日 | 2020-08-10 | 公開日 | 2020-08-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Alternative binding modes in abortive NADH-alcohol complexes of horse liver alcohol dehydrogenase. Arch.Biochem.Biophys., 701, 2021
|
|
7K35
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k35 by Molmil](/molmil-images/mine/7k35) | EQADH-NADH-4-METHYLBENZYL ALCOHOL, p21 | 分子名称: | (4-methylphenyl)methanol, (4R)-2-METHYLPENTANE-2,4-DIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | 著者 | Plapp, B.V, Ramaswamy, S. | 登録日 | 2020-09-10 | 公開日 | 2020-09-23 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Alternative binding modes in abortive NADH-alcohol complexes of horse liver alcohol dehydrogenase. Arch.Biochem.Biophys., 701, 2021
|
|
4F1S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4f1s by Molmil](/molmil-images/mine/4f1s) | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine-sulfonamide inhibitor | 分子名称: | N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | 登録日 | 2012-05-07 | 公開日 | 2012-08-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Synthesis and structure-activity relationships of dual PI3K/mTOR inhibitors based on a 4-amino-6-methyl-1,3,5-triazine sulfonamide scaffold. Bioorg.Med.Chem.Lett., 22, 2012
|
|
5U0W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u0w by Molmil](/molmil-images/mine/5u0w) | E. coli dihydropteroate synthase complexed with 9-methylguanine | 分子名称: | 9-METHYLGUANINE, ACETIC ACID, Dihydropteroate synthase | 著者 | Chhabra, S, Dennis, M.L, Peat, T.S, Swarbrick, J.D. | 登録日 | 2016-11-27 | 公開日 | 2017-12-06 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.968 Å) | 主引用文献 | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
|
|
5U0Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u0z by Molmil](/molmil-images/mine/5u0z) | |
5U12
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u12 by Molmil](/molmil-images/mine/5u12) | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one | 分子名称: | 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, Dihydropteroate synthase | 著者 | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | 登録日 | 2016-11-27 | 公開日 | 2017-12-06 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.839 Å) | 主引用文献 | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
|
|
5TOL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tol by Molmil](/molmil-images/mine/5tol) | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE | 分子名称: | Beta-secretase 1, N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide | 著者 | Muckelbauer, J.K. | 登録日 | 2016-10-18 | 公開日 | 2016-11-23 | 最終更新日 | 2016-12-07 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
|
|
5U10
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u10 by Molmil](/molmil-images/mine/5u10) | |
5U0V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u0v by Molmil](/molmil-images/mine/5u0v) | E. coli dihydropteroate synthase complexed with 6-methylamino-5-nitrosoisocytosine | 分子名称: | 2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one, ACETIC ACID, Dihydropteroate synthase, ... | 著者 | Peat, T.S, Dennis, M.L, Swarbrick, J.D. | 登録日 | 2016-11-27 | 公開日 | 2017-12-06 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
|
|
5U11
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u11 by Molmil](/molmil-images/mine/5u11) | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide | 分子名称: | 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide, Dihydropteroate synthase | 著者 | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | 登録日 | 2016-11-27 | 公開日 | 2017-12-06 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.994 Å) | 主引用文献 | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
|
|
5U13
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u13 by Molmil](/molmil-images/mine/5u13) | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one | 分子名称: | 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one, Dihydropteroate synthase | 著者 | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | 登録日 | 2016-11-27 | 公開日 | 2017-12-06 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.951 Å) | 主引用文献 | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
|
|
5U14
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u14 by Molmil](/molmil-images/mine/5u14) | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide | 分子名称: | 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide, Dihydropteroate synthase | 著者 | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | 登録日 | 2016-11-27 | 公開日 | 2017-12-06 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.953 Å) | 主引用文献 | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
|
|
5U0Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u0y by Molmil](/molmil-images/mine/5u0y) | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid | 分子名称: | 1,2-ETHANEDIOL, Dihydropteroate synthase, [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid | 著者 | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | 登録日 | 2016-11-27 | 公開日 | 2017-12-06 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
|
|
3QK0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qk0 by Molmil](/molmil-images/mine/3qk0) | Crystal structure of PI3K-gamma in complex with benzothiazole 82 | 分子名称: | N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | 登録日 | 2011-01-31 | 公開日 | 2011-03-30 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors. J.Med.Chem., 54, 2011
|
|
3QJZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qjz by Molmil](/molmil-images/mine/3qjz) | Crystal structure of PI3K-gamma in complex with benzothiazole 1 | 分子名称: | N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | 登録日 | 2011-01-31 | 公開日 | 2011-03-30 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors. J.Med.Chem., 54, 2011
|
|
5F6Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f6z by Molmil](/molmil-images/mine/5f6z) | Sandercyanin Fluorescent Protein purified from Sander vitreus | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, Sandercyanin Fluorescent Protein | 著者 | Ghosh, S, Yu, C.L, Ferraro, D, Sudha, S, Pal, S, Schaefer, W, Gibson, D.T, Subramanian, R. | 登録日 | 2015-12-07 | 公開日 | 2016-09-28 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.248 Å) | 主引用文献 | Blue protein with red fluorescence Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
5ZJM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zjm by Molmil](/molmil-images/mine/5zjm) | Crystal structure of N-acetylneuraminate lyase from Fusobacterium nucleatum | 分子名称: | 1,2-ETHANEDIOL, N-acetylneuraminate lyase | 著者 | Kumar, J.P, Rao, H, Nayak, V, Subramanian, R. | 登録日 | 2018-03-21 | 公開日 | 2019-01-23 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.323 Å) | 主引用文献 | Crystal structures and kinetics of N-acetylneuraminate lyase from Fusobacterium nucleatum Acta Crystallogr F Struct Biol Commun, 74, 2018
|
|