5JFD
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![BU of 5jfd by Molmil](/molmil-images/mine/5jfd) | Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide | 分子名称: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Sandner, A, Heine, A, Klebe, G. | 登録日 | 2016-04-19 | 公開日 | 2017-05-24 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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6ZQ2
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![BU of 6zq2 by Molmil](/molmil-images/mine/6zq2) | |
6GBW
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![BU of 6gbw by Molmil](/molmil-images/mine/6gbw) | Thrombin in complex with MI2100 ((S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-L-arginyl)pyrrolidine-2-carboxamide) | 分子名称: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Sandner, A, Heine, A, Klebe, G. | 登録日 | 2018-04-16 | 公開日 | 2019-04-24 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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6ROT
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![BU of 6rot by Molmil](/molmil-images/mine/6rot) | Thrombin in complex with MI2105 | 分子名称: | (2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Sandner, A, Heine, A, Klebe, G. | 登録日 | 2019-05-13 | 公開日 | 2019-11-27 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.339 Å) | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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6Y02
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![BU of 6y02 by Molmil](/molmil-images/mine/6y02) | Thrombin in complex with 13k | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Sandner, A, Heine, A, Klebe, G, Abazi, N. | 登録日 | 2020-02-06 | 公開日 | 2021-02-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Thrombin in complex with 13k To be published
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6Y9H
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![BU of 6y9h by Molmil](/molmil-images/mine/6y9h) | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2), DIMETHYL SULFOXIDE, ... | 著者 | Sandner, A, Heine, A, Klebe, G, Abazi, N. | 登録日 | 2020-03-09 | 公開日 | 2021-03-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2) To be published
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6YB6
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![BU of 6yb6 by Molmil](/molmil-images/mine/6yb6) | Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative, DIMETHYL SULFOXIDE, ... | 著者 | Sandner, A, Heine, A, Klebe, G, Abazi, N. | 登録日 | 2020-03-16 | 公開日 | 2021-03-31 | 最終更新日 | 2024-07-24 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c) To be published
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6YHG
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![BU of 6yhg by Molmil](/molmil-images/mine/6yhg) | Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a) | 分子名称: | 1-(3-methoxyphenyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, D-PHENYLALANINE, ... | 著者 | Sandner, A, Heine, A, Klebe, G, Collins, C. | 登録日 | 2020-03-29 | 公開日 | 2021-04-07 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a) To be published
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6YHJ
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![BU of 6yhj by Molmil](/molmil-images/mine/6yhj) | Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e) | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Sandner, A, Heine, A, Klebe, G, Collins, C. | 登録日 | 2020-03-30 | 公開日 | 2021-04-14 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e) To be published
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6SYW
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![BU of 6syw by Molmil](/molmil-images/mine/6syw) | |
6ZGO
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![BU of 6zgo by Molmil](/molmil-images/mine/6zgo) | |
6TUC
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![BU of 6tuc by Molmil](/molmil-images/mine/6tuc) | |
6TUF
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![BU of 6tuf by Molmil](/molmil-images/mine/6tuf) | Human Aldose Reductase in complex with ALR43 | 分子名称: | 2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Sandner, A, Heine, A, Klebe, G. | 登録日 | 2020-01-07 | 公開日 | 2021-01-27 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Human Aldose Reductase in complex with SAR25 To Be Published
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5JZY
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![BU of 5jzy by Molmil](/molmil-images/mine/5jzy) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ... | 著者 | Sandner, A, Heine, A, Klebe, G. | 登録日 | 2016-05-17 | 公開日 | 2017-06-07 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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5LCE
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![BU of 5lce by Molmil](/molmil-images/mine/5lce) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Sandner, A, Heine, A, Klebe, G. | 登録日 | 2016-06-21 | 公開日 | 2017-07-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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5LPD
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![BU of 5lpd by Molmil](/molmil-images/mine/5lpd) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide | 分子名称: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Sandner, A, Heine, A, Klebe, G. | 登録日 | 2016-08-12 | 公開日 | 2017-07-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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6T8A
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![BU of 6t8a by Molmil](/molmil-images/mine/6t8a) | Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl 2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | 著者 | Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O. | 登録日 | 2019-10-24 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl-2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492) to be published
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5MLS
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![BU of 5mls by Molmil](/molmil-images/mine/5mls) | Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(3-chlorobenzyl)pyrrolidine-2-carboxamide | 分子名称: | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Marca, A, Sandner, A, Heine, A, Klebe, G. | 登録日 | 2016-12-07 | 公開日 | 2017-12-20 | 最終更新日 | 2018-06-13 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Thrombin Mutante A190S in complex with (S)-1-((R)-2-amino-3,3-diphenylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide to be published
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5MJT
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![BU of 5mjt by Molmil](/molmil-images/mine/5mjt) | Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, Hirudin variant-2, ... | 著者 | Marca, A, Sandner, A, Heine, A, Klebe, G. | 登録日 | 2016-12-01 | 公開日 | 2017-12-20 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide to be published
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5MM6
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![BU of 5mm6 by Molmil](/molmil-images/mine/5mm6) | Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | 分子名称: | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Marca, A, Sandner, A, Heine, A, Klebe, G. | 登録日 | 2016-12-08 | 公開日 | 2017-12-20 | 最終更新日 | 2018-06-27 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide to be published
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6YDY
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![BU of 6ydy by Molmil](/molmil-images/mine/6ydy) | |
5MNY
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![BU of 5mny by Molmil](/molmil-images/mine/5mny) | Neutron structure of cationic trypsin in complex with aniline | 分子名称: | CALCIUM ION, Cationic trypsin, phenylazanium | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | 登録日 | 2016-12-13 | 公開日 | 2017-05-24 | 最終更新日 | 2024-01-17 | 実験手法 | NEUTRON DIFFRACTION (1.43 Å) | 主引用文献 | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
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5MON
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![BU of 5mon by Molmil](/molmil-images/mine/5mon) | Joint X-ray/neutron structure of cationic trypsin in complex with 2-aminopyridine | 分子名称: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | 登録日 | 2016-12-14 | 公開日 | 2017-05-24 | 最終更新日 | 2024-05-01 | 実験手法 | NEUTRON DIFFRACTION (0.939 Å), X-RAY DIFFRACTION | 主引用文献 | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
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5MNX
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![BU of 5mnx by Molmil](/molmil-images/mine/5mnx) | Neutron structure of cationic trypsin in complex with 2-aminopyridine | 分子名称: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | 登録日 | 2016-12-13 | 公開日 | 2017-05-24 | 最終更新日 | 2024-01-17 | 実験手法 | NEUTRON DIFFRACTION (1.42 Å) | 主引用文献 | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
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5MOO
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![BU of 5moo by Molmil](/molmil-images/mine/5moo) | Joint X-ray/neutron structure of cationic trypsin in complex with aniline | 分子名称: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | 登録日 | 2016-12-14 | 公開日 | 2017-05-24 | 最終更新日 | 2024-05-01 | 実験手法 | NEUTRON DIFFRACTION (1.441 Å), X-RAY DIFFRACTION | 主引用文献 | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
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