8OYH
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![BU of 8oyh by Molmil](/molmil-images/mine/8oyh) | X-ray structure of furin (PCSK3) in complex with Guanidinomethyl-Phac-Can-Tle-Can-6-(aminomethyl)-3-amino-isoindol | 分子名称: | CALCIUM ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Dahms, S.O, Brandstetter, H. | 登録日 | 2023-05-04 | 公開日 | 2024-03-13 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors. Chemmedchem, 19, 2024
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4RYD
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![BU of 4ryd by Molmil](/molmil-images/mine/4ryd) | |
5ZOB
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![BU of 5zob by Molmil](/molmil-images/mine/5zob) | |
5ZMS
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![BU of 5zms by Molmil](/molmil-images/mine/5zms) | |
5ZMQ
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![BU of 5zmq by Molmil](/molmil-images/mine/5zmq) | |
5L7T
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![BU of 5l7t by Molmil](/molmil-images/mine/5l7t) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | 分子名称: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | 著者 | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | 登録日 | 2016-06-03 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.983 Å) | 主引用文献 | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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5L7Y
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![BU of 5l7y by Molmil](/molmil-images/mine/5l7y) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | 分子名称: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | 著者 | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | 登録日 | 2016-06-04 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.912 Å) | 主引用文献 | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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5L7W
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![BU of 5l7w by Molmil](/molmil-images/mine/5l7w) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | 著者 | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | 登録日 | 2016-06-04 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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5EN4
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![BU of 5en4 by Molmil](/molmil-images/mine/5en4) | Complex of 17-beta-hydroxysteroid dehydrogenase type 14 with inhibitor. | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | 著者 | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | 登録日 | 2015-11-09 | 公開日 | 2016-11-23 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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7THS
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![BU of 7ths by Molmil](/molmil-images/mine/7ths) | Macrocyclic plasmin inhibitor | 分子名称: | (2S)-butane-1,2-diol, (6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide, Plasminogen, ... | 著者 | Guojie, W. | 登録日 | 2022-01-12 | 公開日 | 2023-01-18 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors. Chemmedchem, 18, 2023
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7UAH
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![BU of 7uah by Molmil](/molmil-images/mine/7uah) | Macrocyclic plasmin inhibitor | 分子名称: | (2~{R})-butane-1,2-diol, (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide, Plasminogen, ... | 著者 | Guojie, W. | 登録日 | 2022-03-12 | 公開日 | 2023-03-15 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors. Chemmedchem, 18, 2023
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6EQX
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3RLY
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![BU of 3rly by Molmil](/molmil-images/mine/3rly) | Human Thrombin in complex with MI329 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | 著者 | Biela, A, Heine, A, Klebe, G. | 登録日 | 2011-04-20 | 公開日 | 2012-04-25 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RMN
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![BU of 3rmn by Molmil](/molmil-images/mine/3rmn) | Human Thrombin in complex with MI341 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | 著者 | Biela, A, Heine, A, Klebe, G. | 登録日 | 2011-04-21 | 公開日 | 2012-04-25 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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6EQW
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6EQV
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![BU of 6eqv by Molmil](/molmil-images/mine/6eqv) | |
3RLW
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![BU of 3rlw by Molmil](/molmil-images/mine/3rlw) | Human Thrombin in complex with MI328 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | 著者 | Biela, A, Heine, A, Klebe, G. | 登録日 | 2011-04-20 | 公開日 | 2012-04-25 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RM2
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![BU of 3rm2 by Molmil](/molmil-images/mine/3rm2) | Human Thrombin in complex with MI003 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | 著者 | Biela, A, Heine, A, Klebe, G. | 登録日 | 2011-04-20 | 公開日 | 2012-04-25 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | 主引用文献 | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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4E7R
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![BU of 4e7r by Molmil](/molmil-images/mine/4e7r) | Thrombin in complex with 3-amidinophenylalanine inhibitor | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide, GLYCEROL, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2012-03-19 | 公開日 | 2012-06-20 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | New 3-amidinophenylalanine-derived inhibitors of matriptase MEDCHEMCOMM, 3, 2012
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7VLI
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![BU of 7vli by Molmil](/molmil-images/mine/7vli) | Crystal structure of Zika NS2B-NS3 protease with compound MI2220 | 分子名称: | 1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine, NS3 protease, SULFATE ION, ... | 著者 | Quek, J.P. | 登録日 | 2021-10-02 | 公開日 | 2022-08-10 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.385 Å) | 主引用文献 | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
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7VLG
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![BU of 7vlg by Molmil](/molmil-images/mine/7vlg) | Crystal structure of Zika NS2B-NS3 protease with compound MI2201 | 分子名称: | 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, SULFATE ION, ... | 著者 | Quek, J.P. | 登録日 | 2021-10-02 | 公開日 | 2022-08-10 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.771 Å) | 主引用文献 | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
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7VLH
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![BU of 7vlh by Molmil](/molmil-images/mine/7vlh) | Crystal structure of Zika NS2B-NS3 protease with compound MI2219 | 分子名称: | 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine, NS3 protease, SULFATE ION, ... | 著者 | Quek, J.P. | 登録日 | 2021-10-02 | 公開日 | 2022-08-10 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.621 Å) | 主引用文献 | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
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3T5F
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![BU of 3t5f by Molmil](/molmil-images/mine/3t5f) | Human Thrombin In Complex With MI340 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | 著者 | Biela, A, Heine, A, Klebe, G. | 登録日 | 2011-07-27 | 公開日 | 2012-08-01 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RM0
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![BU of 3rm0 by Molmil](/molmil-images/mine/3rm0) | Human Thrombin in complex with MI354 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | 著者 | Biela, A, Heine, A, Klebe, G. | 登録日 | 2011-04-20 | 公開日 | 2012-04-25 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | 主引用文献 | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RMM
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![BU of 3rmm by Molmil](/molmil-images/mine/3rmm) | Human Thrombin in complex with MI332 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | 著者 | Biela, A, Heine, A, Klebe, G. | 登録日 | 2011-04-21 | 公開日 | 2012-04-25 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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