5MOP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
5MNF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mnf by Molmil](/molmil-images/mine/5mnf) | |
7APM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7apm by Molmil](/molmil-images/mine/7apm) | tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL. | 分子名称: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Nguyen, D, Heine, A, Klebe, G. | 登録日 | 2020-10-18 | 公開日 | 2020-10-28 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
5MNE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mne by Molmil](/molmil-images/mine/5mne) | |
5MNN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mnn by Molmil](/molmil-images/mine/5mnn) | Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 100 K) | 分子名称: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | 著者 | Schiebel, J, Heine, A, Klebe, G. | 登録日 | 2016-12-13 | 公開日 | 2018-01-17 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (0.859 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
|
|
5MNQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mnq by Molmil](/molmil-images/mine/5mnq) | Cationic trypsin in complex with a derivative of N-amidinopiperidine | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | 著者 | Schiebel, J, Ngo, K, Heine, A, Klebe, G. | 登録日 | 2016-12-13 | 公開日 | 2018-01-17 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.337 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
|
|
5MO0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
5MO2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mo2 by Molmil](/molmil-images/mine/5mo2) | Neutron structure of cationic trypsin in complex with N-amidinopiperidine | 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 | 2016-12-13 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | NEUTRON DIFFRACTION (1.5 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
|
|
7APL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7apl by Molmil](/molmil-images/mine/7apl) | |
6RON
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ron by Molmil](/molmil-images/mine/6ron) | |
6SCV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6scv by Molmil](/molmil-images/mine/6scv) | Endothiapepsin in complex with ligand 69 | 分子名称: | Endothiapepsin, GLYCEROL, [(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane | 著者 | Magari, F, Heine, A, Klebe, G. | 登録日 | 2019-07-25 | 公開日 | 2020-08-26 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Endothiapepsin in complex with ligand 69 To Be Published
|
|
6YSJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ysj by Molmil](/molmil-images/mine/6ysj) | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-1-(4-bromophenyl)ethanone, DIMETHYL SULFOXIDE, ... | 著者 | Scanlan, W, Heine, A, Klebe, G, Abazi, N, Paulus, A. | 登録日 | 2020-04-22 | 公開日 | 2021-05-12 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10) To be published
|
|
5LCE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
5LPD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
4YU1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yu1 by Molmil](/molmil-images/mine/4yu1) | |
5MZL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mzl by Molmil](/molmil-images/mine/5mzl) | |
5N4O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n4o by Molmil](/molmil-images/mine/5n4o) | |
5N4U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
5MO1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
5MOR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mor by Molmil](/molmil-images/mine/5mor) | Joint X-ray/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 | 2016-12-14 | 公開日 | 2018-02-28 | 最終更新日 | 2024-05-01 | 実験手法 | NEUTRON DIFFRACTION (0.98 Å), X-RAY DIFFRACTION | 主引用文献 | Joint X-ray/neutron structure of cationic trypsin in complex with benzylamine to be published
|
|
6Y8C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y8c by Molmil](/molmil-images/mine/6y8c) | |
6YNC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ync by Molmil](/molmil-images/mine/6ync) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) | 分子名称: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-methylisoquinoline-5-sulfonamide | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | 登録日 | 2020-04-13 | 公開日 | 2020-10-14 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
|
|
6YQI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yqi by Molmil](/molmil-images/mine/6yqi) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) | 分子名称: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | 登録日 | 2020-04-17 | 公開日 | 2020-10-14 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
|
|
6YIY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yiy by Molmil](/molmil-images/mine/6yiy) | |
6YNR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ynr by Molmil](/molmil-images/mine/6ynr) | Crystal structure of the cAMP-dependent protein kinase A in complex with 1,7-Naphthyridin-8-amine (soaked) and PKI (5-24) | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, ... | 著者 | Oebbeke, M, Heine, A, Klebe, G. | 登録日 | 2020-04-14 | 公開日 | 2020-10-14 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
|
|