4MHO
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![BU of 4mho by Molmil](/molmil-images/mine/4mho) | Crystal structure of Gpb in complex with S3, SUGAR (N-[(BIPHENYL-4-YLOXY)ACETYL]-BETA-D-GLUCOPYRANOSYLAMINE) | 分子名称: | Glycogen phosphorylase, muscle form, N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine | 著者 | Kantsadi, A.L, Chatzileontiadou, D.S.M, Leonidas, D.D. | 登録日 | 2013-08-30 | 公開日 | 2014-07-23 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-beta-d-glucopyranosylamines. Bioorg.Med.Chem., 22, 2014
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3INE
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![BU of 3ine by Molmil](/molmil-images/mine/3ine) | Bace1 with the aminohydantoin Compound S-34 | 分子名称: | (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | 著者 | Olland, A.M, Chopra, R. | 登録日 | 2009-08-12 | 公開日 | 2010-03-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.996 Å) | 主引用文献 | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors. J.Med.Chem., 53, 2010
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4MIC
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![BU of 4mic by Molmil](/molmil-images/mine/4mic) | Crystal structure of Gpb in complex with SUGAR (N-{(2E)-3-[4-(PROPAN-2-YL)PHENYL]PROP-2-ENOYL}-BETA-D-GLUCOPYRANOSYLAMINE) (S6) | 分子名称: | Glycogen phosphorylase, muscle form, N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine | 著者 | Kantsadi, A.L, Chatzileontiadou, D.S.M, Leonidas, D.D. | 登録日 | 2013-08-30 | 公開日 | 2014-07-23 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-beta-d-glucopyranosylamines. Bioorg.Med.Chem., 22, 2014
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3INF
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![BU of 3inf by Molmil](/molmil-images/mine/3inf) | Bace1 with the aminohydantoin Compound 37 | 分子名称: | (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | 著者 | Olland, A.M, Chopra, R. | 登録日 | 2009-08-12 | 公開日 | 2010-03-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.852 Å) | 主引用文献 | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors. J.Med.Chem., 53, 2010
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4HOE
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![BU of 4hoe by Molmil](/molmil-images/mine/4hoe) | Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111E) | 分子名称: | 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate reductase, GLYCEROL, ... | 著者 | Paulsen, J.L, Anderson, A.C. | 登録日 | 2012-10-22 | 公開日 | 2014-03-19 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Propargyl-Linked Antifolates are Dual Inhibitors of Candida albicans and Candida glabrata. J.Med.Chem., 57, 2014
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2XM8
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![BU of 2xm8 by Molmil](/molmil-images/mine/2xm8) | Co-crystal structure of a small molecule inhibitor bound to the kinase domain of Chk2 | 分子名称: | 2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL, SERINE/THREONINE-PROTEIN KINASE CHK2 | 著者 | Caldwell, J.J, Welsh, E.J, Matijssen, C, Anderson, V.E, Antoni, L, Boxall, K, Urban, F, Hayes, A, Raynaud, F.I, Rigoreau, L.J, Raynham, T, Aherne, G.W, Pearl, L.H, Oliver, A.W, Garrett, M.D, Collins, I. | 登録日 | 2010-07-26 | 公開日 | 2011-01-12 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | 主引用文献 | Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2. J.Med.Chem., 54, 2011
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4I06
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![BU of 4i06 by Molmil](/molmil-images/mine/4i06) | Crystal structure of human Arginase-2 complexed with inhibitor 14 | 分子名称: | Arginase-2, mitochondrial, BENZAMIDINE, ... | 著者 | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | 登録日 | 2012-11-16 | 公開日 | 2013-03-20 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury. J.Med.Chem., 56, 2013
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3INH
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![BU of 3inh by Molmil](/molmil-images/mine/3inh) | Bace1 with the aminohydantoin Compound R-58 | 分子名称: | (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | 著者 | Olland, A.M, Chopra, R. | 登録日 | 2009-08-12 | 公開日 | 2010-03-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors. J.Med.Chem., 53, 2010
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3SL0
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![BU of 3sl0 by Molmil](/molmil-images/mine/3sl0) | Crystal Structure of P. falciparum arginase complexed with 2-amino-6-borono-2-(difluoromethyl)hexanoic acid | 分子名称: | 2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine, Arginase, MANGANESE (II) ION | 著者 | Dowling, D.P, Ilies, M, Christianson, D.W. | 登録日 | 2011-06-23 | 公開日 | 2011-07-20 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.997 Å) | 主引用文献 | Binding of alpha , alpha-disubstituted amino acids to arginase suggests new avenues for inhibitor design. J.Med.Chem., 54, 2011
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2XBJ
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![BU of 2xbj by Molmil](/molmil-images/mine/2xbj) | Crystal Structure of Chk2 in complex with an inhibitor | 分子名称: | 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL, MAGNESIUM ION, NITRATE ION, ... | 著者 | Anderson, V.E, Walton, M.I, Eve, P.D, Caldwell, J.J, Pearl, L.H, Oliver, A.W, Collins, I, Garrett, M.D. | 登録日 | 2010-04-12 | 公開日 | 2011-01-12 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2. J.Med.Chem., 54, 2011
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4MI6
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![BU of 4mi6 by Molmil](/molmil-images/mine/4mi6) | Crystal structure of Gpb in complex with SUGAR (N-[4-(5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)BUTANOYL]-BETA-D-GLUCOPYRANOSYLAMINE) | 分子名称: | Glycogen phosphorylase, muscle form, N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyranosylamine | 著者 | Kantsadi, L.A, Chatzileontiadou, S.M.D, Leonidas, D.D. | 登録日 | 2013-08-30 | 公開日 | 2014-07-23 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-beta-d-glucopyranosylamines. Bioorg.Med.Chem., 22, 2014
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2XM9
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![BU of 2xm9 by Molmil](/molmil-images/mine/2xm9) | Structure of a small molecule inhibitor with the kinase domain of Chk2 | 分子名称: | 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol, NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | 著者 | Caldwell, J.J, Welsh, E.J, Matijssen, C, Anderson, V.E, Antoni, L, Boxall, K, Urban, F, Hayes, A, Raynaud, F.I, Rigoreau, L.J, Raynham, T, Aherne, G.W, Pearl, L.H, Oliver, A.W, Garrett, M.D, Collins, I. | 登録日 | 2010-07-26 | 公開日 | 2011-01-12 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2. J.Med.Chem., 54, 2011
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4H3J
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![BU of 4h3j by Molmil](/molmil-images/mine/4h3j) | Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile | 分子名称: | 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | 著者 | Strickland, C, Mandal, M. | 登録日 | 2012-09-13 | 公開日 | 2012-10-17 | 最終更新日 | 2012-11-21 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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2XN8
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![BU of 2xn8 by Molmil](/molmil-images/mine/2xn8) | X-RAY STRUCTURE OF THE SUBSTRATE-FREE MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P450 CYP125 | 分子名称: | PROTOPORPHYRIN IX CONTAINING FE, PUTATIVE CYTOCHROME P450 125, SULFATE ION | 著者 | Ouellet, H, Kells, P.M, Ortiz de Montellano, P.R, Podust, L.M. | 登録日 | 2010-07-30 | 公開日 | 2010-11-10 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | Reverse Type I Inhibitor of Mycobacteriumtuberculosis Cyp125A1. Bioorg.Med.Chem.Lett., 21, 2011
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3K39
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![BU of 3k39 by Molmil](/molmil-images/mine/3k39) | |
4GSF
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![BU of 4gsf by Molmil](/molmil-images/mine/4gsf) | The structure analysis of cysteine free insulin degrading enzyme (ide) with (s)-2-{2-[carboxymethyl-(3-phenyl-propionyl)-amino]-acetylamino}-3-(3h-imidazol-4-yl)-propionic acid methyl ester | 分子名称: | Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate | 著者 | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | 登録日 | 2012-08-27 | 公開日 | 2013-08-28 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure-activity relationships of imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, dual binders of human insulin-degrading enzyme. Eur.J.Med.Chem., 90, 2015
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4H3F
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![BU of 4h3f by Molmil](/molmil-images/mine/4h3f) | Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | 分子名称: | 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | 著者 | Strickland, C, Mandal, M. | 登録日 | 2012-09-13 | 公開日 | 2012-11-07 | 最終更新日 | 2012-11-21 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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4H3G
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![BU of 4h3g by Molmil](/molmil-images/mine/4h3g) | Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile | 分子名称: | 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | 著者 | Strickland, C, Mandal, M. | 登録日 | 2012-09-13 | 公開日 | 2012-11-07 | 最終更新日 | 2012-11-21 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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2YAT
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![BU of 2yat by Molmil](/molmil-images/mine/2yat) | Crystal structure of estradiol derived metal chelate and estrogen receptor-ligand binding domain complex | 分子名称: | ESTRADIOL-PYRIDINIUM TETRAACETIC ACID, ESTROGEN RECEPTOR, EUROPIUM ION, ... | 著者 | Li, M.J, Greenblatt, H.M, Dym, O, Albeck, S, Degani, H, Sussman, J.L. | 登録日 | 2011-02-24 | 公開日 | 2011-06-01 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.602 Å) | 主引用文献 | Structure of Estradiol Metal Chelate and Estrogen Receptor Complex: The Basis for Designing a New Class of Selective Estrogen Receptor Modulators. J.Med.Chem., 54, 2011
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2NO6
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![BU of 2no6 by Molmil](/molmil-images/mine/2no6) | C4S dCK variant of dCK in complex with FTC+ADP | 分子名称: | 4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE, ADENOSINE-5'-DIPHOSPHATE, deoxycytidine kinase | 著者 | Sabini, E, Hazra, S, Konrad, M, Burley, S.K, Lavie, A. | 登録日 | 2006-10-25 | 公開日 | 2007-07-03 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Nonenantioselectivity Property of Human Deoxycytidine Kinase Explained by Structures of the Enzyme in Complex with l- and d-Nucleosides. J.Med.Chem., 50, 2007
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4H3I
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![BU of 4h3i by Molmil](/molmil-images/mine/4h3i) | Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | 分子名称: | 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | 著者 | Strickland, C, Mandal, M. | 登録日 | 2012-09-13 | 公開日 | 2012-11-07 | 最終更新日 | 2012-11-21 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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3JY9
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![BU of 3jy9 by Molmil](/molmil-images/mine/3jy9) | Janus Kinase 2 Inhibitors | 分子名称: | (3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo[4,5]cycloocta[1,2,3-cd]inden-4(3H)-one, SODIUM ION, Tyrosine-protein kinase JAK2 | 著者 | Zuccola, H.J, Ledeboer, M.W, Pierce, A.C. | 登録日 | 2009-09-21 | 公開日 | 2009-12-01 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Janus kinase 2 inhibitors. Synthesis and characterization of a novel polycyclic azaindole. J.Med.Chem., 52, 2009
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4IVB
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![BU of 4ivb by Molmil](/molmil-images/mine/4ivb) | JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE | 分子名称: | Tyrosine-protein kinase JAK1, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | 著者 | Eigenbrot, C, Steffek, M. | 登録日 | 2013-01-22 | 公開日 | 2013-05-22 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4IVC
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![BU of 4ivc by Molmil](/molmil-images/mine/4ivc) | JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE | 分子名称: | (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile, Tyrosine-protein kinase JAK1 | 著者 | Eigenbrot, C, Shia, S. | 登録日 | 2013-01-22 | 公開日 | 2013-05-22 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4J0P
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![BU of 4j0p by Molmil](/molmil-images/mine/4j0p) | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-01-31 | 公開日 | 2013-12-25 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | beta-Secretase (BACE1) inhibitors with high in vivo efficacy suitable for clinical evaluation in Alzheimer's disease. J.Med.Chem., 56, 2013
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