5Z5S
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![BU of 5z5s by Molmil](/molmil-images/mine/5z5s) | Crystal structure of the PPARgamma-LBD complexed with compound 13ab | 分子名称: | 3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid, CHLORIDE ION, Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, ... | 著者 | Matsui, Y, Hanzawa, H. | 登録日 | 2018-01-19 | 公開日 | 2018-10-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of DS-6930, a potent selective PPAR gamma modulator. Part I: Lead identification. Bioorg. Med. Chem., 26, 2018
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6FVZ
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![BU of 6fvz by Molmil](/molmil-images/mine/6fvz) | Crystal structure of human monoamine oxidase B (MAO B) in complex with dimethylphenyl-chromone-carboxamide | 分子名称: | Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | 著者 | Reis, J, Manzella, N, Cagide, F, Mialet-Perez, J, Uriarte, E, Parini, A, Borges, F, Binda, C. | 登録日 | 2018-03-05 | 公開日 | 2018-04-25 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Tight-Binding Inhibition of Human Monoamine Oxidase B by Chromone Analogs: A Kinetic, Crystallographic, and Biological Analysis. J. Med. Chem., 61, 2018
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5ZNL
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![BU of 5znl by Molmil](/molmil-images/mine/5znl) | Crystal structure of PDE10A catalytic domain complexed with LHB-6 | 分子名称: | MAGNESIUM ION, N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine, ZINC ION, ... | 著者 | Li, Z, Huang, Y, Zhan, C.G, Luo, H.B. | 登録日 | 2018-04-09 | 公開日 | 2019-02-20 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Absolute Binding Free Energy Calculation and Design of a Subnanomolar Inhibitor of Phosphodiesterase-10. J. Med. Chem., 62, 2019
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6GFG
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![BU of 6gfg by Molmil](/molmil-images/mine/6gfg) | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with D-chiro-IP6 and ADP | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, D-chiro inositol hexakisphosphate, Inositol-pentakisphosphate 2-kinase, ... | 著者 | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | 登録日 | 2018-04-30 | 公開日 | 2018-09-12 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase. J. Med. Chem., 61, 2018
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7KX5
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![BU of 7kx5 by Molmil](/molmil-images/mine/7kx5) | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with noncovalent inhibitor Jun8-76-3A | 分子名称: | 3C-like proteinase, GLYCEROL, N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide | 著者 | Sacco, M, Wang, J, Chen, Y. | 登録日 | 2020-12-03 | 公開日 | 2020-12-16 | 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 Di- and Trihaloacetamides as Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity. J.Am.Chem.Soc., 143, 2021
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5W6E
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![BU of 5w6e by Molmil](/molmil-images/mine/5w6e) | PDE1b complexed with compound 3S | 分子名称: | 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | 著者 | Vajdos, F.F. | 登録日 | 2017-06-16 | 公開日 | 2018-05-30 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of Potent and Selective Periphery-Restricted Quinazoline Inhibitors of the Cyclic Nucleotide Phosphodiesterase PDE1. J. Med. Chem., 61, 2018
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6GFH
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![BU of 6gfh by Molmil](/molmil-images/mine/6gfh) | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with neo-IP5 and ATP | 分子名称: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-TRIPHOSPHATE, ... | 著者 | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | 登録日 | 2018-04-30 | 公開日 | 2018-09-12 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase. J. Med. Chem., 61, 2018
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5ZC5
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![BU of 5zc5 by Molmil](/molmil-images/mine/5zc5) | uPA-NU-09F | 分子名称: | 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide, Urokinase-type plasminogen activator chain B | 著者 | Jiang, L.G, Buckley, B.J, Huang, M.D, Kelso, M.J, Ranson, M. | 登録日 | 2018-02-15 | 公開日 | 2018-12-19 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | 6-Substituted Hexamethylene Amiloride (HMA) Derivatives as Potent and Selective Inhibitors of the Human Urokinase Plasminogen Activator for Use in Cancer. J. Med. Chem., 61, 2018
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4FA5
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4YSW
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![BU of 4ysw by Molmil](/molmil-images/mine/4ysw) | Structure of rat xanthine oxidoreductase, C-terminal deletion protein variant, NADH bound form | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, BICARBONATE ION, CALCIUM ION, ... | 著者 | Nishino, T, Okamoto, K, Kawaguchi, Y, Matsumura, T, Eger, B.T, Pai, E.F. | 登録日 | 2015-03-17 | 公開日 | 2015-04-22 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | The C-terminal peptide plays a role in the formation of an intermediate form during the transition between xanthine dehydrogenase and xanthine oxidase. Febs J., 282, 2015
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4YTZ
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![BU of 4ytz by Molmil](/molmil-images/mine/4ytz) | Rat xanthine oxidoreductase, C-terminal deletion protein variant, crystal grown without dithiothreitol | 分子名称: | BICARBONATE ION, CALCIUM ION, FE2/S2 (INORGANIC) CLUSTER, ... | 著者 | Nishino, T, Okamoto, K, Kawaguchi, Y, Matsumura, T, Eger, B.T, Pai, E.F, Nishino, T. | 登録日 | 2015-03-18 | 公開日 | 2015-04-22 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | The C-terminal peptide plays a role in the formation of an intermediate form during the transition between xanthine dehydrogenase and xanthine oxidase Febs J., 282, 2015
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6U9K
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![BU of 6u9k by Molmil](/molmil-images/mine/6u9k) | MLL1 SET N3861I/Q3867L bound to inhibitor 18 (TC-5153) | 分子名称: | 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | 著者 | Petrunak, E.M, Stuckey, J.A. | 登録日 | 2019-09-09 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase. Acs Med.Chem.Lett., 11, 2020
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4YRW
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![BU of 4yrw by Molmil](/molmil-images/mine/4yrw) | rat xanthine oxidoreductase, C-terminal deletion protein variant | 分子名称: | BICARBONATE ION, CALCIUM ION, FE2/S2 (INORGANIC) CLUSTER, ... | 著者 | Okamoto, K. | 登録日 | 2015-03-16 | 公開日 | 2015-04-29 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | The C-terminal peptide plays a role in the formation of an intermediate form during the transition between xanthine dehydrogenase and xanthine oxidase Febs J., 282, 2015
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6I9Y
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![BU of 6i9y by Molmil](/molmil-images/mine/6i9y) | The 2.14 A X-ray crystal structure of Sporosarcina pasteurii urease in complex with Au(I) ions | 分子名称: | 1,2-ETHANEDIOL, GOLD ION, HYDROXIDE ION, ... | 著者 | Mazzei, L, Cianci, M, Ciurli, S. | 登録日 | 2018-11-26 | 公開日 | 2019-05-01 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Inhibition Mechanism of Urease by Au(III) Compounds Unveiled by X-ray Diffraction Analysis. Acs Med.Chem.Lett., 10, 2019
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4FAN
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7OYN
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![BU of 7oyn by Molmil](/molmil-images/mine/7oyn) | Carbonic anhydrase II in complex with Hit3 (MH57) | 分子名称: | Carbonic anhydrase 2, Hit3 (MH57), ZINC ION | 著者 | Kugler, M, Brynda, J, Rezacova, P. | 登録日 | 2021-06-24 | 公開日 | 2023-01-18 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (0.98 Å) | 主引用文献 | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study. Rsc Med Chem, 14, 2023
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7OYP
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![BU of 7oyp by Molmil](/molmil-images/mine/7oyp) | Carbonic anhydrase II in complex with Hit3-t1 (MH172) | 分子名称: | (2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide, 4-methylbenzenesulfonamide, Carbonic anhydrase 2, ... | 著者 | Kugler, M, Brynda, J, Rezacova, P. | 登録日 | 2021-06-24 | 公開日 | 2023-01-18 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study. Rsc Med Chem, 14, 2023
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7OYR
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![BU of 7oyr by Molmil](/molmil-images/mine/7oyr) | Carbonic anhydrase II in complex with Hit3-t4 (MH181) | 分子名称: | Carbonic anhydrase 2, Hit3-t4 (MH181), ZINC ION | 著者 | Kugler, M, Brynda, J, Rezacova, P. | 登録日 | 2021-06-24 | 公開日 | 2023-01-18 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study. Rsc Med Chem, 14, 2023
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7OYQ
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![BU of 7oyq by Molmil](/molmil-images/mine/7oyq) | Carbonic anhydrase II in complex with Hit3-t2 (MH174) | 分子名称: | Carbonic anhydrase 2, Hit3-t2 (MH174), ZINC ION | 著者 | Kugler, M, Brynda, J, Rezacova, P. | 登録日 | 2021-06-24 | 公開日 | 2023-01-18 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study. Rsc Med Chem, 14, 2023
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7OYM
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![BU of 7oym by Molmil](/molmil-images/mine/7oym) | Carbonic anhydrase II in complex with Hit2 (MH65) | 分子名称: | Carbonic anhydrase 2, Hit2 (MH65), ZINC ION | 著者 | Kugler, M, Brynda, J, Rezacova, P. | 登録日 | 2021-06-24 | 公開日 | 2023-01-18 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (0.98 Å) | 主引用文献 | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study. Rsc Med Chem, 14, 2023
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7OYO
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![BU of 7oyo by Molmil](/molmil-images/mine/7oyo) | Carbonic anhydrase II in complex with Hit4 (MH70) | 分子名称: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ... | 著者 | Kugler, M, Brynda, J, Rezacova, P. | 登録日 | 2021-06-24 | 公開日 | 2023-01-18 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | 主引用文献 | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study. Rsc Med Chem, 14, 2023
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3CRG
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![BU of 3crg by Molmil](/molmil-images/mine/3crg) | Crystal structure of human fibroblast growth factor-1 with mutations Glu81Ala, Glu82Asn and Lys101Ala | 分子名称: | FORMIC ACID, GLYCEROL, Heparin-binding growth factor 1, ... | 著者 | Meher, A.K, Honjo, E, Kuroki, R, Lee, J, Somasundaram, T, Blaber, M. | 登録日 | 2008-04-07 | 公開日 | 2009-02-17 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Engineering an improved crystal contact across a solvent-mediated interface of human fibroblast growth factor 1. Acta Crystallogr.,Sect.F, 65, 2009
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6U9N
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![BU of 6u9n by Molmil](/molmil-images/mine/6u9n) | MLL1 SET N3861I/Q3867L bound to inhibitor 14 (TC-5139) | 分子名称: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | 著者 | Petrunak, E.M, Stuckey, J.A. | 登録日 | 2019-09-09 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase. Acs Med.Chem.Lett., 11, 2020
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6U9R
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![BU of 6u9r by Molmil](/molmil-images/mine/6u9r) | MLL1 SET N3861I/Q3867L bound to inhibitor 12 (TC-5140) | 分子名称: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | 著者 | Petrunak, E.M, Stuckey, J.A. | 登録日 | 2019-09-09 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase. Acs Med.Chem.Lett., 11, 2020
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6I82
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![BU of 6i82 by Molmil](/molmil-images/mine/6i82) | Crystal structure of partially phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018412 | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, FORMIC ACID, ... | 著者 | Burschowsky, D, Seewooruthun, C, Bayliss, R, Carr, M.D, Echalier, A, Jordan, A.M. | 登録日 | 2018-11-19 | 公開日 | 2020-03-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804MKinase. Acs Med.Chem.Lett., 11, 2020
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