3UDL
| 3-heterocyclyl quinolone bound to HCV NS5B | 分子名称: | 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one, HCV NS5B polymerase | 著者 | Somoza, J.R. | 登録日 | 2011-10-28 | 公開日 | 2011-12-21 | 実験手法 | X-RAY DIFFRACTION (2.174 Å) | 主引用文献 | Quinolones as HCV NS5B polymerase inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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5ENM
| Compound 10 | 分子名称: | (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine, Beta-secretase 1, GLYCEROL, ... | 著者 | Lewis, H.A. | 登録日 | 2015-11-09 | 公開日 | 2016-10-05 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents. Acs Med.Chem.Lett., 7, 2016
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5ENK
| Compound 18 | 分子名称: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | 著者 | Lewis, H.A. | 登録日 | 2015-11-09 | 公開日 | 2016-07-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents. Acs Med.Chem.Lett., 7, 2016
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5EWI
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7WJM
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7WJO
| CryoEM structure of chitin synthase 1 from Phytophthora sojae complexed with nikkomycin Z | 分子名称: | (2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name), Chitin synthase | 著者 | Chen, W, Cao, P, Gong, Y, Yang, Q. | 登録日 | 2022-01-07 | 公開日 | 2022-09-28 | 最終更新日 | 2024-06-26 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Structural basis for directional chitin biosynthesis. Nature, 610, 2022
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7WJN
| CryoEM structure of chitin synthase 1 mutant E495A from Phytophthora sojae complexed with UDP-GlcNAc | 分子名称: | Chitin synthase, MANGANESE (II) ION, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE | 著者 | Chen, W, Cao, P, Gong, Y, Yang, Q. | 登録日 | 2022-01-07 | 公開日 | 2022-09-28 | 最終更新日 | 2024-06-26 | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | 主引用文献 | Structural basis for directional chitin biosynthesis. Nature, 610, 2022
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5I95
| Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase R140Q Mutant Homodimer bound to NADPH and alpha-Ketoglutaric acid | 分子名称: | 2-OXOGLUTARIC ACID, ACETATE ION, CALCIUM ION, ... | 著者 | Zhang, B, Jin, L, Wu, W, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K. | 登録日 | 2016-02-19 | 公開日 | 2017-03-01 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations. Cancer Discov, 7, 2017
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7X05
| CryoEM structure of chitin synthase 1 from Phytophthora sojae complexed with the nascent chitooligosaccharide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitin synthase, MANGANESE (II) ION, ... | 著者 | Chen, W, Cao, P, Gong, Y, Yang, Q. | 登録日 | 2022-02-21 | 公開日 | 2022-09-28 | 最終更新日 | 2024-06-26 | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | 主引用文献 | Structural basis for directional chitin biosynthesis. Nature, 610, 2022
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7X06
| CryoEM structure of chitin synthase 1 from Phytophthora sojae complexed with UDP | 分子名称: | Chitin synthase, MAGNESIUM ION, URIDINE-5'-DIPHOSPHATE | 著者 | Chen, W, Cao, P, Gong, Y, Yang, Q. | 登録日 | 2022-02-21 | 公開日 | 2022-09-28 | 最終更新日 | 2024-06-26 | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | 主引用文献 | Structural basis for directional chitin biosynthesis. Nature, 610, 2022
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5I96
| Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with AG-221 (Enasidenib) Inhibitor. | 分子名称: | 2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol, ACETATE ION, CALCIUM ION, ... | 著者 | Wei, W, Zhang, B, Jin, L, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K. | 登録日 | 2016-02-19 | 公開日 | 2017-03-08 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations. Cancer Discov, 7, 2017
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7KCF
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-24512 | 分子名称: | 1,2-ETHANEDIOL, 6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one, GLYCEROL, ... | 著者 | Padyana, A, Jin, L. | 登録日 | 2020-10-05 | 公開日 | 2021-04-21 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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7KDA
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 34 | 分子名称: | 2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | 著者 | Padyana, A, Jin, L. | 登録日 | 2020-10-08 | 公開日 | 2021-04-21 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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7KDB
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 35 | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, ... | 著者 | Padyana, A, Jin, L. | 登録日 | 2020-10-08 | 公開日 | 2021-04-21 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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7KCE
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 2 | 分子名称: | 5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, S-ADENOSYLMETHIONINE, ... | 著者 | Padyana, A, Jin, L. | 登録日 | 2020-10-05 | 公開日 | 2021-04-21 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | 主引用文献 | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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7KCC
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AG-270 | 分子名称: | 1,2-ETHANEDIOL, 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, ... | 著者 | Padyana, A, Jin, L. | 登録日 | 2020-10-05 | 公開日 | 2021-04-21 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion. J.Med.Chem., 64, 2021
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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
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7RJ7
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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
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7LVI
| CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-METHOXY-4- (1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | 分子名称: | (2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide, 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.K. | 登録日 | 2021-02-25 | 公開日 | 2021-07-28 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain. J.Med.Chem., 64, 2021
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7LVH
| CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND N-[3-METHOXY-4-(1,3-OXAZOL-5-YL)PHENYL]-3-(PROPAN-2-YL)PIPERIDINE-2-CARBOXAMIDE | 分子名称: | 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, N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide, ... | 著者 | Muckelbauer, J.K. | 登録日 | 2021-02-25 | 公開日 | 2021-07-28 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain. J.Med.Chem., 64, 2021
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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
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5VGJ
| Crystal Structure of the Human Fab VRC38.01, an HIV-1 V1V2-Directed Neutralizing Antibody Isolated from Donor N90, bound to a scaffolded WITO V1V2 domain | 分子名称: | 1FD6-V1V2-WITO, 2-acetamido-2-deoxy-beta-D-glucopyranose, VRC38.01 Fab Heavy Chain, ... | 著者 | Gorman, J, Li, J, Kwong, P.D. | 登録日 | 2017-04-11 | 公開日 | 2017-05-31 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3.456 Å) | 主引用文献 | Virus-like Particles Identify an HIV V1V2 Apex-Binding Neutralizing Antibody that Lacks a Protruding Loop. Immunity, 46, 2017
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5W4X
| Truncated hUGDH | 分子名称: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, UDP-glucose 6-dehydrogenase | 著者 | Sennett, N.C, Custer, G.S, Wood, Z.A. | 登録日 | 2017-06-13 | 公開日 | 2017-07-19 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | The entropic force generated by intrinsically disordered segments tunes protein function. Nature, 563, 2018
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5W8C
| The structure of a COA-dependent acyl-homoserine lactone synthase, BjaI, with MTA and isovaleryl-CoA | 分子名称: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, Autoinducer synthase, CHLORIDE ION, ... | 著者 | Dong, S.-H, Nair, S.K. | 登録日 | 2017-06-21 | 公開日 | 2017-08-23 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Molecular basis for the substrate specificity of quorum signal synthases. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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