6UVY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uvy by Molmil](/molmil-images/mine/6uvy) | BACE-1 in complex with compound #18 | 分子名称: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | 著者 | Hendle, J, Timm, D.E. | 登録日 | 2019-11-04 | 公開日 | 2019-12-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints. Bioorg.Med.Chem., 28, 2020
|
|
6V5N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v5n by Molmil](/molmil-images/mine/6v5n) | EGFR(T790M/V948R) in complex with LN2084 | 分子名称: | 3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol, CHLORIDE ION, Epidermal growth factor receptor | 著者 | Heppner, D.E, Eck, M.J. | 登録日 | 2019-12-04 | 公開日 | 2020-04-22 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
1P1V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1p1v by Molmil](/molmil-images/mine/1p1v) | Crystal Structure of FALS-associated human Copper-Zinc Superoxide Dismutase (CuZnSOD) Mutant D125H to 1.4A | 分子名称: | SULFATE ION, Superoxide dismutase [Cu-Zn], ZINC ION | 著者 | Elam, J.S, Malek, K, Rodriguez, J.A, Doucette, P.A, Taylor, A.B, Hayward, L.J, Cabelli, D.E, Valentine, J.S, Hart, P.J. | 登録日 | 2003-04-14 | 公開日 | 2003-08-26 | 最終更新日 | 2021-10-27 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | An Alternative Mechanism of Bicarbonate-mediated Peroxidation by Copper-Zinc Superoxide Dismutase: RATES ENHANCED VIA PROPOSED ENZYME-ASSOCIATED PEROXYCARBONATE INTERMEDIATE J.Biol.Chem., 278, 2003
|
|
1P74
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1p74 by Molmil](/molmil-images/mine/1p74) | CRYSTAL STRUCTURE OF SHIKIMATE DEHYDROGENASE (AROE) FROM HAEMOPHILUS INFLUENZAE | 分子名称: | Shikimate 5-dehydrogenase | 著者 | Ye, S, von Delft, F, Brooun, A, Knuth, M.W, Swanson, R.V, McRee, D.E. | 登録日 | 2003-04-30 | 公開日 | 2003-08-12 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | The crystal structure of shikimate dehydrogenase (AroE) reveals a unique NADPH binding mode J.Bacteriol., 185, 2003
|
|
6V6K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v6k by Molmil](/molmil-images/mine/6v6k) | EGFR(T790M/V948R) in complex with LN2057 | 分子名称: | CHLORIDE ION, Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | 著者 | Heppner, D.E, Eck, M.J. | 登録日 | 2019-12-05 | 公開日 | 2020-04-22 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
5AG2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ag2 by Molmil](/molmil-images/mine/5ag2) | SOD-3 azide complex | 分子名称: | ACETATE ION, AZIDE ION, MALONATE ION, ... | 著者 | Hunter, G.J, Trinh, C.H, Bonetta, R, Stewart, E.E, Cabelli, D.E, Hunter, T. | 登録日 | 2015-01-27 | 公開日 | 2016-01-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | The Structure of the Caenorhabditis Elegans Manganese Superoxide Dismutase Mnsod-3-Azide Complex. Protein Sci., 24, 2015
|
|
6VH4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vh4 by Molmil](/molmil-images/mine/6vh4) | Wild type EGFR in complex with LN2380 | 分子名称: | Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | 著者 | Heppner, D.E, Eck, M.J. | 登録日 | 2020-01-09 | 公開日 | 2020-04-22 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6V66
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v66 by Molmil](/molmil-images/mine/6v66) | EGFR(T790M/V948R) in complex with LN2899 | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Epidermal growth factor receptor, ... | 著者 | Heppner, D.E, Eck, M.J. | 登録日 | 2019-12-04 | 公開日 | 2020-04-22 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
1OJD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ojd by Molmil](/molmil-images/mine/1ojd) | |
4YBI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ybi by Molmil](/molmil-images/mine/4ybi) | Crystal structure of BACE with amino thiazine inhibitor LY2811376 | 分子名称: | (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL | 著者 | Timm, D.E. | 登録日 | 2015-02-18 | 公開日 | 2015-04-01 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Robust central reduction of amyloid-beta in humans with an orally available, non-peptidic beta-secretase inhibitor. J.Neurosci., 31, 2011
|
|
4MUB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mub by Molmil](/molmil-images/mine/4mub) | Schistosoma mansoni (Blood Fluke) Sulfotransferase/Oxamniquine Complex | 分子名称: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase, {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol | 著者 | Valentim, C.L.L, Cioli, D, Chevalier, F.D, Cao, X, Taylor, A.B, Holloway, S.P, Pica-Mattoccia, L, Guidi, A, Basso, A, Tsai, I.J, Berriman, M, Carvalho-Queiroz, C, Almeida, M, Aguilar, H, Frantz, D.E, Hart, P.J, Anderson, T.J.C, LoVerde, P.T. | 登録日 | 2013-09-21 | 公開日 | 2013-12-18 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Genetic and molecular basis of drug resistance and species-specific drug action in schistosome parasites. Science, 342, 2013
|
|
1N3L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1n3l by Molmil](/molmil-images/mine/1n3l) | Crystal structure of a human aminoacyl-tRNA synthetase cytokine | 分子名称: | GLYCEROL, SULFATE ION, tyrosyl-tRNA synthetase | 著者 | Yang, X.-L, Skene, R.J, McRee, D.E, Schimmel, P. | 登録日 | 2002-10-28 | 公開日 | 2002-11-20 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Crystal structure of a human aminoacyl-tRNA synthetase cytokine Proc.Natl.Acad.Sci.USA, 99, 2002
|
|
5IH9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ih9 by Molmil](/molmil-images/mine/5ih9) | MELK in complex with NVS-MELK8A | 分子名称: | 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine, Maternal embryonic leucine zipper kinase | 著者 | Sprague, E.R, Puleo, D.E. | 登録日 | 2016-02-29 | 公開日 | 2016-06-01 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight. J.Med.Chem., 59, 2016
|
|
1MZD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1mzd by Molmil](/molmil-images/mine/1mzd) | crystal structure of human pro-granzyme K | 分子名称: | pro-granzyme K | 著者 | Hink-Schauer, C, Estebanez-Perpina, E, Wilharm, E, Fuentes-Prior, P, Klinkert, W, Bode, W, Jenne, D.E. | 登録日 | 2002-10-07 | 公開日 | 2003-01-14 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | The 2.2-A Crystal Structure of Human Pro-granzyme K Reveals a Rigid Zymogen with Unusual Features J.BIOL.CHEM., 277, 2002
|
|
6V5P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v5p by Molmil](/molmil-images/mine/6v5p) | EGFR(T790M/V948R) in complex with LN2725 | 分子名称: | 4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine, CHLORIDE ION, Epidermal growth factor receptor | 著者 | Heppner, D.E, Eck, M.J. | 登録日 | 2019-12-04 | 公開日 | 2020-04-22 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6V6L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v6l by Molmil](/molmil-images/mine/6v6l) | Co-structure of human glycogen synthase kinase beta with 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one | 分子名称: | 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one, Glycogen synthase kinase-3 beta, PHOSPHATE ION | 著者 | Bussiere, D.E, Fang, E, Shu, W. | 登録日 | 2019-12-05 | 公開日 | 2020-01-15 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Discovery and optimization of novel pyridines as highly potent and selective glycogen synthase kinase 3 inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
|
|
5IH8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ih8 by Molmil](/molmil-images/mine/5ih8) | MELK in complex with NVS-MELK1 | 分子名称: | Maternal embryonic leucine zipper kinase, N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide | 著者 | Sprague, E.R, Puleo, D.E. | 登録日 | 2016-02-29 | 公開日 | 2016-06-01 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight. J.Med.Chem., 59, 2016
|
|
6VHN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vhn by Molmil](/molmil-images/mine/6vhn) | Wild type EGFR in complex with LN2057 | 分子名称: | Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | 著者 | Heppner, D.E, Eck, M.J. | 登録日 | 2020-01-10 | 公開日 | 2020-04-22 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
4XB6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xb6 by Molmil](/molmil-images/mine/4xb6) | Structure of the E. coli C-P lyase core complex | 分子名称: | Alpha-D-ribose 1-methylphosphonate 5-phosphate C-P lyase, Alpha-D-ribose 1-methylphosphonate 5-triphosphate synthase subunit PhnG, Alpha-D-ribose 1-methylphosphonate 5-triphosphate synthase subunit PhnH, ... | 著者 | Brodersen, D.E. | 登録日 | 2014-12-16 | 公開日 | 2015-08-19 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structural insights into the bacterial carbon-phosphorus lyase machinery. Nature, 525, 2015
|
|
4P2S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p2s by Molmil](/molmil-images/mine/4p2s) | Alanine Scanning Mutagenesis Identifies an Asparagine-Arginine-Lysine Triad Essential to Assembly of the Shell of the Pdu Microcompartment | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Putative propanediol utilization protein PduA, ... | 著者 | Sinha, S, Cheng, S, Sung, Y.W, McNamara, D.E, Sawaya, M.R, Yeates, T.O, Bobik, T.A. | 登録日 | 2014-03-03 | 公開日 | 2014-05-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Alanine Scanning Mutagenesis Identifies an Asparagine-Arginine-Lysine Triad Essential to Assembly of the Shell of the Pdu Microcompartment. J.Mol.Biol., 426, 2014
|
|
1N8C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1n8c by Molmil](/molmil-images/mine/1n8c) | Solution Structure of a Cis-Opened (10R)-N6-Deoxyadenosine Adduct of (9S,10R)-(9,10)-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a DNA Duplex | 分子名称: | (9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE, 5'-D(*CP*CP*TP*CP*GP*TP*GP*AP*CP*CP*G)-3', 5'-D(*CP*GP*GP*TP*CP*AP*CP*GP*AP*GP*G)-3' | 著者 | Volk, D.E, Thiviyanathan, V, Rice, J.S, Luxon, B.A, Shah, J.H, Yagi, H, Sayer, J.M, Yeh, H.J.C, Jerina, D.M, Gorenstein, D.G. | 登録日 | 2002-11-20 | 公開日 | 2003-02-14 | 最終更新日 | 2024-05-22 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution Structure of a Cis-Opened (10R)-N6-Deoxyadenosine Adduct of (9S,10R)-(9,10)-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a DNA Duplex Biochemistry, 42, 2003
|
|
5IQQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iqq by Molmil](/molmil-images/mine/5iqq) | |
4ZSM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zsm by Molmil](/molmil-images/mine/4zsm) | BACE crystal structure with bicyclic aminothiazine fragment | 分子名称: | (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine, Beta-secretase 1, GLYCEROL | 著者 | Timm, D.E. | 登録日 | 2015-05-13 | 公開日 | 2015-06-10 | 最終更新日 | 2015-06-17 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors. Bioorg.Med.Chem., 23, 2015
|
|
1LIS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1lis by Molmil](/molmil-images/mine/1lis) | THE CRYSTAL STRUCTURE OF A FERTILIZATION PROTEIN | 分子名称: | LYSIN | 著者 | Shaw, A, Mcree, D.E, Vacquier, V.D, Stout, C.D. | 登録日 | 1993-06-29 | 公開日 | 1993-10-31 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | The crystal structure of lysin, a fertilization protein. Science, 262, 1993
|
|
1LW6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1lw6 by Molmil](/molmil-images/mine/1lw6) | |