6VG0
 
 | | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC ISOCITRATE DEHYDROGENASE (IDH1) R132H MUTANT IN COMPLEX WITH NADPH and AGI-15056 | | 分子名称: | Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine | | 著者 | Padyana, A, Jin, L. | | 登録日 | 2020-01-07 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | | 主引用文献 | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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6VEI
 | | Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor | | 分子名称: | 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol, 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | | 著者 | Padyana, A, Jin, L. | | 登録日 | 2020-01-02 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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6VFZ
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor. | | 分子名称: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, CALCIUM ION, Isocitrate dehydrogenase [NADP], ... | | 著者 | Padyana, A, Jin, L. | | 登録日 | 2020-01-07 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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7AT8
 | | Histone H3 recognition by nucleosome-bound PRC2 subunit EZH2. | | 分子名称: | Histone H2A, Histone H2B 1.1, Histone H3.2, ... | | 著者 | Finogenova, K, Benda, C, Schaefer, I.B, Poepsel, S, Strauss, M, Mueller, J. | | 登録日 | 2020-10-29 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-05-01 | | 実験手法 | ELECTRON MICROSCOPY (4.4 Å) | | 主引用文献 | Structural basis for PRC2 decoding of active histone methylation marks H3K36me2/3.
Elife, 9, 2020
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2R58
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2R57
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3LGP
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4JA8
 | | Complex of Mitochondrial Isocitrate Dehydrogenase R140Q Mutant with AGI-6780 Inhibitor | | 分子名称: | 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea, CALCIUM ION, GLYCEROL, ... | | 著者 | Wei, W, Chen, L, Wu, M, Jiang, F, Travins, J, Qian, K, DeLaBarre, B. | | 登録日 | 2013-02-18 | | 公開日 | 2013-04-10 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Targeted inhibition of mutant IDH2 in leukemia cells induces cellular differentiation.
Science, 340, 2013
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3O64
 | | Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides | | 分子名称: | (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide, CALCIUM ION, ISOPROPYL ALCOHOL, ... | | 著者 | Orth, P. | | 登録日 | 2010-07-28 | | 公開日 | 2011-04-20 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | 2-(2-Aminothiazol-4-yl)pyrrolidine-based tartrate diamides as potent, selective and orally bioavailable TACE inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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4M97
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7OTT
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2KE8
 | | NMR solution structure of metal-modified DNA | | 分子名称: | DNA (5'-D(*TP*TP*AP*AP*TP*TP*TP*(D33)P*(D33)P*(D33)P*AP*AP*AP*TP*TP*AP*A)-3'), SILVER ION | | 著者 | Johannsen, S, Duepre, N, Boehme, D, Mueller, J, Sigel, R.K.O. | | 登録日 | 2009-01-27 | | 公開日 | 2010-02-09 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Solution structure of a DNA double helix with consecutive metal-mediated base pairs.
Nat.Chem., 2, 2010
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2M54
 | | Refined NMR solution structure of metal-modified DNA | | 分子名称: | DNA (5'-D(*TP*TP*AP*AP*TP*TP*TP*(D33)P*(D33)P*(D33)P*AP*AP*AP*TP*TP*AP*A)-3'), SILVER ION | | 著者 | Kumbhar, S, Johannsen, S, Sigel, R.K, Waller, M.P, Mueller, J. | | 登録日 | 2013-02-13 | | 公開日 | 2013-05-15 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs.
J.Inorg.Biochem., 127, 2013
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5OQD
 | | PHD2 and winged-helix domain of Polycomblike | | 分子名称: | 1,2-ETHANEDIOL, PHOSPHATE ION, Polycomb protein Pcl, ... | | 著者 | Choi, J, Benda, C, Mueller, J. | | 登録日 | 2017-08-11 | | 公開日 | 2017-11-01 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.447 Å) | | 主引用文献 | DNA binding by PHF1 prolongs PRC2 residence time on chromatin and thereby promotes H3K27 methylation.
Nat. Struct. Mol. Biol., 24, 2017
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4MXA
 | | CDPK1 from Neospora caninum in complex with inhibitor RM-1-132 | | 分子名称: | 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-like domain protein kinase isoenzyme gamma, related | | 著者 | Merritt, E.A. | | 登録日 | 2013-09-26 | | 公開日 | 2013-10-09 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Neospora caninum Calcium-Dependent Protein Kinase 1 Is an Effective Drug Target for Neosporosis Therapy.
Plos One, 9, 2014
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3KIN
 | | KINESIN (DIMERIC) FROM RATTUS NORVEGICUS | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, KINESIN HEAVY CHAIN | | 著者 | Kozielski, F, Sack, S, Marx, A, Thormahlen, M, Schonbrunn, E, Biou, V, Thompson, A, Mandelkow, E.-M, Mandelkow, E. | | 登録日 | 1997-08-25 | | 公開日 | 1998-10-14 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | The crystal structure of dimeric kinesin and implications for microtubule-dependent motility.
Cell(Cambridge,Mass.), 91, 1997
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4NJ3
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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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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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6T89
 | | Thrombin in complex with (S)-N-(tert-butyl)-4-(3-(3-carbamimidoylphenyl)-2-((2',4'-dimethoxy-[1,1'-biphenyl])-3-sulfonamido)propanoyl)piperazine-1-carboxamide (MI-498) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide, DIMETHYL SULFOXIDE, ... | | 著者 | Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O. | | 登録日 | 2019-10-24 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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6T9U
 | | Bovine Trypsine in complex with the synthetic inhibitor (S)-3'-(N-(1-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl)sulfamoyl)-[1,1'-biphenyl]-3-carboximidamide (MI-490) | | 分子名称: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ... | | 著者 | Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T. | | 登録日 | 2019-10-28 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.067509 Å) | | 主引用文献 | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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6T9V
 | | Bovine Trypsin in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | | 分子名称: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ... | | 著者 | Merkl, S, Keils, A, Mueller, J.M, Pilgram, O, Steinmetzer, T. | | 登録日 | 2019-10-28 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.12642729 Å) | | 主引用文献 | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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6T9T
 | | Matriptase in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | | 分子名称: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CHLORIDE ION, Suppressor of tumorigenicity 14 protein | | 著者 | Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T. | | 登録日 | 2019-10-28 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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2WZJ
 | | Catalytic and UBA domain of kinase MARK2/(Par-1) K82R, T208E double mutant | | 分子名称: | SERINE/THREONINE-PROTEIN KINASE MARK2 | | 著者 | Panneerselvam, S, Marx, A, Mandelkow, E.-M, Mandelkow, E. | | 登録日 | 2009-11-30 | | 公開日 | 2009-12-22 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.786 Å) | | 主引用文献 | Structure and Function of Polarity-Inducing Kinase Family Mark/Par-1 within the Branch of Ampk/Snf1-Related Kinases.
Faseb J., 24, 2010
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3FE3
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