5MO1
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![BU of 5mo1 by Molmil](/molmil-images/mine/5mo1) | Neutron structure of cationic trypsin in complex with benzylamine | 分子名称: | (phenylmethyl)azanium, 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 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | NEUTRON DIFFRACTION (1.491 Å) | 主引用文献 | Neutron structure of cationic trypsin in complex with benzylamine to be published
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5MOQ
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![BU of 5moq by Molmil](/molmil-images/mine/5moq) | Joint X-ray/neutron structure of cationic trypsin in complex with benzamidine | 分子名称: | BENZAMIDINE, 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 | 2018-02-28 | 最終更新日 | 2024-05-01 | 実験手法 | NEUTRON DIFFRACTION (0.93 Å), X-RAY DIFFRACTION | 主引用文献 | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MNB
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![BU of 5mnb by Molmil](/molmil-images/mine/5mnb) | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 295 K) | 分子名称: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | 著者 | Schiebel, J, 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 | X-RAY DIFFRACTION (0.939 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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6YFX
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![BU of 6yfx by Molmil](/molmil-images/mine/6yfx) | |
6YRY
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![BU of 6yry by Molmil](/molmil-images/mine/6yry) | |
5MNF
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![BU of 5mnf by Molmil](/molmil-images/mine/5mnf) | |
6YGL
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![BU of 6ygl by Molmil](/molmil-images/mine/6ygl) | |
5MNL
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![BU of 5mnl by Molmil](/molmil-images/mine/5mnl) | |
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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5MZL
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![BU of 5mzl by Molmil](/molmil-images/mine/5mzl) | |
5N4O
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![BU of 5n4o by Molmil](/molmil-images/mine/5n4o) | |
6Y03
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5N4U
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![BU of 5n4u by Molmil](/molmil-images/mine/5n4u) | Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 5-(2-amino-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one | 分子名称: | 5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one, Pimtide, Serine/threonine-protein kinase pim-1 | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-11 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.202 Å) | 主引用文献 | A crystallographic fragment study with human Pim-1 kinase to be published
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6Y1P
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![BU of 6y1p by Molmil](/molmil-images/mine/6y1p) | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) | 分子名称: | 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ... | 著者 | Hubert, L.-S, Ley, M, Heine, A, Klebe, G. | 登録日 | 2020-02-13 | 公開日 | 2021-02-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) To Be Published
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5N5M
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6YDY
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5N52
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5N4N
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![BU of 5n4n by Molmil](/molmil-images/mine/5n4n) | Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-dimethyl-5-(1H-1,2,4-triazol-3-yl)thiophene-2-carbonitrile | 分子名称: | 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile, Pimtide, Serine/threonine-protein kinase pim-1 | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-11 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | A crystallographic fragment study with human Pim-1 kinase to be published
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5MO0
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![BU of 5mo0 by Molmil](/molmil-images/mine/5mo0) | Neutron structure of cationic trypsin in complex with benzamidine | 分子名称: | BENZAMIDINE, 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 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | NEUTRON DIFFRACTION (1.502 Å) | 主引用文献 | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5N51
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5N4X
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5N4V
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![BU of 5n4v by Molmil](/molmil-images/mine/5n4v) | Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 2-cyclopropyl-4,5-dimethylthieno[5,4-d]pyrimidine-6-carboxylic acid | 分子名称: | 2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid, GLYCEROL, Pimtide, ... | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-11 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | A crystallographic fragment study with human Pim-1 kinase to be published
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7ADN
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![BU of 7adn by Molmil](/molmil-images/mine/7adn) | apo tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant | 分子名称: | FORMIC ACID, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Nguyen, D, You, S, Heine, A, Klebe, G. | 登録日 | 2020-09-15 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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5OG7
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![BU of 5og7 by Molmil](/molmil-images/mine/5og7) | Endothiapepsin in complex with hydrazide fragment | 分子名称: | 3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide, DIMETHYL SULFOXIDE, Endothiapepsin | 著者 | Metz, A, Klauser, P.C, Heine, A, Klebe, G. | 登録日 | 2017-07-12 | 公開日 | 2018-08-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.823 Å) | 主引用文献 | Endothiapepsin in complex with hydrazide fragment To Be Published
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5MOP
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![BU of 5mop by Molmil](/molmil-images/mine/5mop) | Joint X-ray/neutron structure of cationic trypsin in its apo form | 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 | 2018-01-17 | 最終更新日 | 2024-05-01 | 実験手法 | NEUTRON DIFFRACTION (0.99 Å), X-RAY DIFFRACTION | 主引用文献 | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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