6JQR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jqr by Molmil](/molmil-images/mine/6jqr) | Crystal structure of FLT3 in complex with gilteritinib | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide, GLYCEROL, ... | Authors: | Amano, Y. | Deposit date: | 2019-04-01 | Release date: | 2019-11-20 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Effect of Fms-like tyrosine kinase 3 (FLT3) ligand (FL) on antitumor activity of gilteritinib, a FLT3 inhibitor, in mice xenografted with FL-overexpressing cells. Oncotarget, 10, 2019
|
|
5X60
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5x60 by Molmil](/molmil-images/mine/5x60) | Crystal structure of LSD1-CoREST in complex with peptide 9 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ... | Authors: | Kikuchi, M, Amano, Y, Sato, S, Yokoyama, S, Umezawa, N, Higuchi, T, Umehara, T. | Deposit date: | 2017-02-20 | Release date: | 2017-04-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Development and crystallographic evaluation of histone H3 peptide with N-terminal serine substitution as a potent inhibitor of lysine-specific demethylase 1. Bioorg. Med. Chem., 25, 2017
|
|
5XUI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xui by Molmil](/molmil-images/mine/5xui) | Crystal structure of PDE10A in complex with 2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)et hyl]pyrazolo[1,5-a]pyrimidin-7-ol | Descriptor: | 2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2017-06-23 | Release date: | 2018-03-14 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Fragment-Based Discovery of Pyrimido[1,2-b]indazole PDE10A Inhibitors. Chem. Pharm. Bull., 66, 2018
|
|
5XUJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xuj by Molmil](/molmil-images/mine/5xuj) | Crystal structure of PDE10A in complex with 7-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine | Descriptor: | 7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2017-06-23 | Release date: | 2018-03-14 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Fragment-Based Discovery of Pyrimido[1,2-b]indazole PDE10A Inhibitors. Chem. Pharm. Bull., 66, 2018
|
|
6KDX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kdx by Molmil](/molmil-images/mine/6kdx) | Crystal structure of PDE10A in complex with a triazolopyrimidine inhibitor | Descriptor: | MAGNESIUM ION, N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2019-07-03 | Release date: | 2019-08-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Synthesis, SAR study, and biological evaluation of novel 2,3-dihydro-1H-imidazo[1,2-a]benzimidazole derivatives as phosphodiesterase 10A inhibitors. Bioorg.Med.Chem., 27, 2019
|
|
6KDZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6kdz by Molmil](/molmil-images/mine/6kdz) | Crystal structure of PDE10A in complex with a triazolopyrimidine inhibitor | Descriptor: | 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2019-07-03 | Release date: | 2019-08-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Synthesis, SAR study, and biological evaluation of novel 2,3-dihydro-1H-imidazo[1,2-a]benzimidazole derivatives as phosphodiesterase 10A inhibitors. Bioorg.Med.Chem., 27, 2019
|
|
6KE0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ke0 by Molmil](/molmil-images/mine/6ke0) | Crystal structure of PDE10A in complex with a triazolopyrimidine inhibitor | Descriptor: | 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2019-07-03 | Release date: | 2019-08-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Synthesis, SAR study, and biological evaluation of novel 2,3-dihydro-1H-imidazo[1,2-a]benzimidazole derivatives as phosphodiesterase 10A inhibitors. Bioorg.Med.Chem., 27, 2019
|
|
3WS8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ws8 by Molmil](/molmil-images/mine/3ws8) | Crystal structure of PDE10A in complex with a benzimidazole inhibitor | Descriptor: | 8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2014-03-04 | Release date: | 2014-06-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Novel benzimidazole derivatives as phosphodiesterase 10A (PDE10A) inhibitors with improved metabolic stability. Bioorg.Med.Chem., 22, 2014
|
|
3WS9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ws9 by Molmil](/molmil-images/mine/3ws9) | Crystal structure of PDE10A in complex with a benzimdazole inhibitor | Descriptor: | 7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y, Honbou, K. | Deposit date: | 2014-03-04 | Release date: | 2014-06-04 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Novel benzimidazole derivatives as phosphodiesterase 10A (PDE10A) inhibitors with improved metabolic stability. Bioorg.Med.Chem., 22, 2014
|
|
3WI2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3wi2 by Molmil](/molmil-images/mine/3wi2) | Crystal structure of PDE10A in complex with inhibitor | Descriptor: | 2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline, MAGNESIUM ION, ZINC ION, ... | Authors: | Amano, Y. | Deposit date: | 2013-09-04 | Release date: | 2013-12-11 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Design and synthesis of novel benzimidazole derivatives as phosphodiesterase 10A inhibitors with reduced CYP1A2 inhibition. Bioorg.Med.Chem., 21, 2013
|
|
5C2I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5c2i by Molmil](/molmil-images/mine/5c2i) | Crystal structure of Anabaena sp. DyP-type peroxidese (AnaPX) | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Alr1585 protein, ... | Authors: | Yoshida, T, Amano, Y, Tsuge, H, Sugano, Y. | Deposit date: | 2015-06-16 | Release date: | 2015-12-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Anabaena sp. DyP-type peroxidase is a tetramer consisting of two asymmetric dimers. Proteins, 84, 2016
|
|
7DHL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dhl by Molmil](/molmil-images/mine/7dhl) | Crystal structure of FGFR3 in complex with pyrimidine derivative | Descriptor: | 5-[2-(3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine, Fibroblast growth factor receptor 3 | Authors: | Echizen, Y, Tateishi, Y, Amano, Y. | Deposit date: | 2020-11-16 | Release date: | 2021-02-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Synthesis and structure-activity relationships of pyrimidine derivatives as potent and orally active FGFR3 inhibitors with both increased systemic exposure and enhanced in vitro potency. Bioorg.Med.Chem., 33, 2021
|
|
6LVM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lvm by Molmil](/molmil-images/mine/6lvm) | Crystal structure of FGFR3 in complex with pyrimidine derivative | Descriptor: | 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-N-ethyl-benzenesulfonamide, Fibroblast growth factor receptor 3 | Authors: | Echizen, Y, Tateishi, Y, Amano, Y. | Deposit date: | 2020-02-04 | Release date: | 2020-04-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2. Bioorg.Med.Chem., 28, 2020
|
|
6LVL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lvl by Molmil](/molmil-images/mine/6lvl) | Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative | Descriptor: | Fibroblast growth factor receptor 2, N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide, SULFATE ION | Authors: | Echizen, Y, Tateishi, Y, Amano, Y. | Deposit date: | 2020-02-04 | Release date: | 2020-04-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2. Bioorg.Med.Chem., 28, 2020
|
|
6LVK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lvk by Molmil](/molmil-images/mine/6lvk) | Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative | Descriptor: | Fibroblast growth factor receptor 2, N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide, SULFATE ION | Authors: | Echizen, Y, Amano, Y, Tateishi, Y. | Deposit date: | 2020-02-04 | Release date: | 2020-04-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2. Bioorg.Med.Chem., 28, 2020
|
|
3A5I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3a5i by Molmil](/molmil-images/mine/3a5i) | |
7VES
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ves by Molmil](/molmil-images/mine/7ves) | Crystal Structure of nucleotide-free Irgb6 | Descriptor: | T-cell-specific guanine nucleotide triphosphate-binding protein 2 | Authors: | Saijo-Hamano, Y, Sakai, N, Nitta, R. | Deposit date: | 2021-09-10 | Release date: | 2021-11-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis of membrane recognition of Toxoplasma gondii vacuole by Irgb6. Life Sci Alliance, 5, 2022
|
|
7VEX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vex by Molmil](/molmil-images/mine/7vex) | Crystal Structure of GTP-bound Irgb6 | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, T-cell-specific guanine nucleotide triphosphate-binding protein 2 | Authors: | Saijo-Hamano, Y, Sakai, N, Nitta, R. | Deposit date: | 2021-09-10 | Release date: | 2021-11-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Structural basis of membrane recognition of Toxoplasma gondii vacuole by Irgb6. Life Sci Alliance, 5, 2022
|
|
5H72
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h72 by Molmil](/molmil-images/mine/5h72) | Structure of the periplasmic domain of FliP | Descriptor: | Flagellar biosynthetic protein FliP | Authors: | Fukumura, T, Kawaguchi, T, Saijo-Hamano, Y, Namba, K, Minamino, T, Imada, K. | Deposit date: | 2016-11-16 | Release date: | 2017-08-02 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Assembly and stoichiometry of the core structure of the bacterial flagellar type III export gate complex PLoS Biol., 15, 2017
|
|
8H4O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h4o by Molmil](/molmil-images/mine/8h4o) | Crystal Structure of nucleotide-free Irgb6_T95D mutant | Descriptor: | T-cell-specific guanine nucleotide triphosphate-binding protein 2 | Authors: | Saijo-Hamano, Y, Okuma, H, Sakai, N, Kato, T, Imasaki, T, Nitta, R. | Deposit date: | 2022-10-11 | Release date: | 2023-10-18 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural basis of Irgb6 inactivation by Toxoplasma gondii through the phosphorylation of switch I. Genes Cells, 29, 2024
|
|
8H4M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h4m by Molmil](/molmil-images/mine/8h4m) | Crystal Structure of GTP-bound Irgb6_T95D mutant | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, T-cell-specific guanine nucleotide triphosphate-binding protein 2 | Authors: | Saijo-Hamano, Y, Okuma, H, Sakai, N, Kato, T, Imasaki, T, Nitta, R. | Deposit date: | 2022-10-10 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Structural basis of Irgb6 inactivation by Toxoplasma gondii through the phosphorylation of switch I To Be Published
|
|
5YGX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ygx by Molmil](/molmil-images/mine/5ygx) | Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Nakahara, K, Fuchino, K, Komano, K, Asada, N, Tadano, G, Hasegawa, T, Yamamoto, T, Sako, Y, Ogawa, M, Unemura, C, Hosono, M, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | Deposit date: | 2017-09-27 | Release date: | 2018-08-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization J. Med. Chem., 61, 2018
|
|
5YGY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ygy by Molmil](/molmil-images/mine/5ygy) | Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | Deposit date: | 2017-09-27 | Release date: | 2018-05-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain J. Med. Chem., 61, 2018
|
|
7WEW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7wew by Molmil](/molmil-images/mine/7wew) | Structure of adenylation domain of epsilon-poly-L-lysine synthase | Descriptor: | ADENOSINE-5'-[LYSYL-PHOSPHATE], Epsilon-poly-L-lysine synthase, GLYCEROL, ... | Authors: | Okamoto, T, Yamanaka, K, Hamano, Y, Nagano, S, Hino, T. | Deposit date: | 2021-12-24 | Release date: | 2022-02-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the adenylation domain from an epsilon-poly-l-lysine synthetase provides molecular mechanism for substrate specificity Biochem.Biophys.Res.Commun., 596, 2022
|
|
6JT3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jt3 by Molmil](/molmil-images/mine/6jt3) | Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tadano, G, Komano, K, Yoshida, S, Suzuki, S, Nakahara, K, Fuchino, K, Fujimoto, K, Matsuoka, E, Yamamoto, T, Asada, N, Ito, H, Sakaguchi, G, Kanegawa, N, Kido, Y, Ando, S, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Bergh, A.V.D, Austin, N, Gijsen, H.J.M, Yamano, Y, Iso, Y, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2019-10-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of an Extremely Potent Thiazine-Based beta-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at a Low Projected Human Dose. J.Med.Chem., 62, 2019
|
|