6WJY
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![BU of 6wjy by Molmil](/molmil-images/mine/6wjy) | HUMAN IDO1 IN COMPLEX WITH COMPOUND 4-A | 分子名称: | 3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide, Indoleamine 2,3-dioxygenase 1 | 著者 | Lesburg, C.A, Lammens, A, Neumann, L. | 登録日 | 2020-04-14 | 公開日 | 2020-08-26 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | Discovery of Potent and Orally Available Bicyclo[1.1.1]pentane-Derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors. Acs Med.Chem.Lett., 11, 2020
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3PP4
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![BU of 3pp4 by Molmil](/molmil-images/mine/3pp4) | |
3PP3
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![BU of 3pp3 by Molmil](/molmil-images/mine/3pp3) | |
8AU3
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![BU of 8au3 by Molmil](/molmil-images/mine/8au3) | c-MET Y1234E,Y1235E mutant in complex with Tepotinib | 分子名称: | 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile, DI(HYDROXYETHYL)ETHER, Hepatocyte growth factor receptor, ... | 著者 | Graedler, U, Lammens, A. | 登録日 | 2022-08-25 | 公開日 | 2023-09-06 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Biophysical and structural characterization of the impacts of MET phosphorylation on tepotinib binding. J.Biol.Chem., 299, 2023
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3RA7
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![BU of 3ra7 by Molmil](/molmil-images/mine/3ra7) | |
6TCU
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![BU of 6tcu by Molmil](/molmil-images/mine/6tcu) | Glycogen synthase kinase-3 beta (GSK3b) in complex with ligand 1 | 分子名称: | 5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide, ACETATE ION, Glycogen synthase kinase-3 beta | 著者 | Lammens, A, Krapp, S, Buonfiglio, R, Ombrato, R. | 登録日 | 2019-11-06 | 公開日 | 2020-09-16 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Optimization of Indazole-Based GSK-3 Inhibitors with Mitigated hERG Issue andIn VivoActivity in a Mood Disorder Model. Acs Med.Chem.Lett., 11, 2020
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2R8J
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![BU of 2r8j by Molmil](/molmil-images/mine/2r8j) | Structure of the Eukaryotic DNA Polymerase eta in complex with 1,2-d(GpG)-cisplatin containing DNA | 分子名称: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, Cisplatin, ... | 著者 | Carell, T, Alt, A, Lammens, K. | 登録日 | 2007-09-11 | 公開日 | 2007-12-11 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Bypass of DNA lesions generated during anticancer treatment with cisplatin by DNA polymerase eta Science, 318, 2007
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2R8K
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![BU of 2r8k by Molmil](/molmil-images/mine/2r8k) | Structure of the Eukaryotic DNA Polymerase eta in complex with 1,2-d(GpG)-cisplatin containing DNA | 分子名称: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 5'-D(*DGP*DTP*DGP*DGP*DTP*DGP*DAP*DGP*DC)-3', 5'-D(P*DGP*DGP*DCP*DTP*DCP*DAP*DCP*DCP*DAP*DC)-3', ... | 著者 | Carell, T, Alt, A, Lammens, K. | 登録日 | 2007-09-11 | 公開日 | 2007-12-11 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | 主引用文献 | Bypass of DNA lesions generated during anticancer treatment with cisplatin by DNA polymerase eta Science, 318, 2007
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8C8J
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![BU of 8c8j by Molmil](/molmil-images/mine/8c8j) | Long Interspersed Nuclear Element 1 (LINE-1) reverse transcriptase ternary complex with hybrid duplex and dTTP | 分子名称: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, CHLORIDE ION, ... | 著者 | Nichols, C.E, Walpole, T.B, Baldwin, E. | 登録日 | 2023-01-20 | 公開日 | 2023-12-20 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structures, functions and adaptations of the human LINE-1 ORF2 protein. Nature, 626, 2024
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8SXU
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![BU of 8sxu by Molmil](/molmil-images/mine/8sxu) | |
8SXT
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![BU of 8sxt by Molmil](/molmil-images/mine/8sxt) | Structure of LINE-1 ORF2p with template:primer hybrid | 分子名称: | DNA primer, LINE-1 retrotransposable element ORF2 protein, MAGNESIUM ION, ... | 著者 | van Eeuwen, T, Taylor, M.S, Rout, M.P. | 登録日 | 2023-05-24 | 公開日 | 2024-01-10 | 最終更新日 | 2024-02-14 | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | 主引用文献 | Structures, functions and adaptations of the human LINE-1 ORF2 protein. Nature, 626, 2024
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6AZW
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![BU of 6azw by Molmil](/molmil-images/mine/6azw) | IDO1/FXB-001116 crystal structure | 分子名称: | (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide, Indoleamine 2,3-dioxygenase 1 | 著者 | Lewis, H.A, Lammens, A, Steinbacher, S. | 登録日 | 2017-09-13 | 公開日 | 2018-03-21 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | 主引用文献 | Immune-modulating enzyme indoleamine 2,3-dioxygenase is effectively inhibited by targeting its apo-form. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6W39
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![BU of 6w39 by Molmil](/molmil-images/mine/6w39) | Structure of unphosphorylated IRE1 in complex with G-1749 | 分子名称: | Serine/threonine-protein kinase/endoribonuclease IRE1, ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate | 著者 | Ferri, E, Wang, W, Joachim, R, Mortara, K. | 登録日 | 2020-03-09 | 公開日 | 2020-12-09 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.736 Å) | 主引用文献 | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W3A
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![BU of 6w3a by Molmil](/molmil-images/mine/6w3a) | Structure of unphosphorylated IRE1 in complex with G-7658 | 分子名称: | Serine/threonine-protein kinase/endoribonuclease IRE1, ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide | 著者 | Ferri, E, Wang, W, Joachim, R, Mortara, K. | 登録日 | 2020-03-09 | 公開日 | 2020-12-09 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.606 Å) | 主引用文献 | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W3E
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![BU of 6w3e by Molmil](/molmil-images/mine/6w3e) | Structure of phosphorylated IRE1 in complex with G-0701 | 分子名称: | Serine/threonine-protein kinase/endoribonuclease IRE1, methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate | 著者 | Ferri, E, Wang, W, Joachim, R, Mortara, K. | 登録日 | 2020-03-09 | 公開日 | 2020-12-09 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.737 Å) | 主引用文献 | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W3C
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![BU of 6w3c by Molmil](/molmil-images/mine/6w3c) | Structure of phosphorylated apo IRE1 | 分子名称: | Serine/threonine-protein kinase/endoribonuclease IRE1 | 著者 | Wallweber, H, Mortara, K, Ferri, E, Wang, W, Rudolph, J. | 登録日 | 2020-03-09 | 公開日 | 2020-12-09 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W3B
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![BU of 6w3b by Molmil](/molmil-images/mine/6w3b) | Structure of apo unphosphorylated IRE1 | 分子名称: | Serine/threonine-protein kinase/endoribonuclease IRE1 | 著者 | Wallweber, H, Mortara, K, Ferri, E, Rudolph, J, Wang, W. | 登録日 | 2020-03-09 | 公開日 | 2020-12-09 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | 主引用文献 | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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7M63
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![BU of 7m63 by Molmil](/molmil-images/mine/7m63) | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-70099 | 分子名称: | (2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide, Indoleamine 2,3-dioxygenase 1 | 著者 | Leonard, P.G, Cross, J.B. | 登録日 | 2021-03-25 | 公開日 | 2021-09-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme. J.Med.Chem., 64, 2021
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7M7D
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![BU of 7m7d by Molmil](/molmil-images/mine/7m7d) | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-8968 | 分子名称: | (5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Leonard, P.G, Cross, J.B. | 登録日 | 2021-03-27 | 公開日 | 2021-09-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme. J.Med.Chem., 64, 2021
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6HZV
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![BU of 6hzv by Molmil](/molmil-images/mine/6hzv) | HUMAN JAK3 IN COMPLEX WITH LASW959 PROTEIN IN COMPLEX WITH LIGAND | 分子名称: | 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile, Tyrosine-protein kinase JAK3 | 著者 | Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M. | 登録日 | 2018-10-24 | 公開日 | 2019-10-23 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | 主引用文献 | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases. J.Med.Chem., 62, 2019
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6HZU
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![BU of 6hzu by Molmil](/molmil-images/mine/6hzu) | HUMAN JAK1 IN COMPLEX WITH LASW1393 | 分子名称: | 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1 | 著者 | Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M. | 登録日 | 2018-10-24 | 公開日 | 2019-10-23 | 最終更新日 | 2019-11-06 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases. J.Med.Chem., 62, 2019
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5OLB
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![BU of 5olb by Molmil](/molmil-images/mine/5olb) | crystal structure of autotaxin in complex with PF-8380 | 分子名称: | (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | 著者 | Hoerer, S, Lammens, A. | 登録日 | 2017-07-27 | 公開日 | 2018-01-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Discovery of BI-2545: A Novel Autotaxin Inhibitor That Significantly Reduces LPA Levels in Vivo. ACS Med Chem Lett, 8, 2017
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7ZW8
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![BU of 7zw8 by Molmil](/molmil-images/mine/7zw8) | |
7ZY6
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![BU of 7zy6 by Molmil](/molmil-images/mine/7zy6) | |
6TPE
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![BU of 6tpe by Molmil](/molmil-images/mine/6tpe) | Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity | 分子名称: | 2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1 | 著者 | Hansen, B.B, Jepsen, T.H, Larsen, M, Sindet, R, Vifian, T, Burhardt, M.N, Larsen, J, Seitzberg, J.G, Carnerup, M.A, Jerre, A, Molck, C, Rai, S, Nasipireddy, V.R, Jestel, A, Lammens, A, Ritzen, A. | 登録日 | 2019-12-13 | 公開日 | 2020-06-10 | 最終更新日 | 2020-07-22 | 実験手法 | X-RAY DIFFRACTION (2.87 Å) | 主引用文献 | Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity. J.Med.Chem., 63, 2020
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