5LCT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lct by Molmil](/molmil-images/mine/5lct) | |
6EM6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6em6 by Molmil](/molmil-images/mine/6em6) | |
5N3B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3b by Molmil](/molmil-images/mine/5n3b) | |
6SPS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6sps by Molmil](/molmil-images/mine/6sps) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzamide | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(trifluoromethyl)benzamide, DIMETHYL SULFOXIDE, ... | 著者 | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | 登録日 | 2019-09-02 | 公開日 | 2020-09-30 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
5M0U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5m0u by Molmil](/molmil-images/mine/5m0u) | |
6YQK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yqk by Molmil](/molmil-images/mine/6yqk) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) | 分子名称: | 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | 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 (1.67 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
|
|
5OUA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5oua by Molmil](/molmil-images/mine/5oua) | |
6I2H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i2h by Molmil](/molmil-images/mine/6i2h) | |
5N3F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3f by Molmil](/molmil-images/mine/5n3f) | |
7AXW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7axw by Molmil](/molmil-images/mine/7axw) | |
6Y05
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y05 by Molmil](/molmil-images/mine/6y05) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24) | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ADENINE, ... | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | 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 (1.7 Å) | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
|
|
6Y0B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y0b by Molmil](/molmil-images/mine/6y0b) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine and PKI (5-24) | 分子名称: | DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | 登録日 | 2020-02-07 | 公開日 | 2021-02-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
|
|
6YNB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ynb by Molmil](/molmil-images/mine/6ynb) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked) | 分子名称: | DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | 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 (1.72 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
|
|
5OTG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5otg by Molmil](/molmil-images/mine/5otg) | |
6YOU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6you by Molmil](/molmil-images/mine/6you) | |
5M0C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5m0c by Molmil](/molmil-images/mine/5m0c) | |
6EGW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6egw by Molmil](/molmil-images/mine/6egw) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp017 and RKp117 | 分子名称: | [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, alpha-D-ribofuranose, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Mueller, J.M, Heine, A, Klebe, G. | 登録日 | 2017-09-12 | 公開日 | 2018-10-10 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
|
|
7BB0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bb0 by Molmil](/molmil-images/mine/7bb0) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24) | 分子名称: | (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | 著者 | Oebbeke, M, Mueller, J, Glinca, S, Heine, A, Klebe, G. | 登録日 | 2020-12-16 | 公開日 | 2022-01-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24) To Be Published
|
|
6I2A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i2a by Molmil](/molmil-images/mine/6i2a) | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil | 分子名称: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ... | 著者 | Mueller, J.M, Heine, A, Klebe, G. | 登録日 | 2018-11-01 | 公開日 | 2019-05-15 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
|
|
6YPP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ypp by Molmil](/molmil-images/mine/6ypp) | |
6EH2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eh2 by Molmil](/molmil-images/mine/6eh2) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and AMP | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Mueller, J.M, Heine, A, Klebe, G. | 登録日 | 2017-09-12 | 公開日 | 2018-10-10 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
|
|
6Y8C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y8c by Molmil](/molmil-images/mine/6y8c) | |
5N3D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3d by Molmil](/molmil-images/mine/5n3d) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(trifluoromethyl)benzenecarboximidamide | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, [azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-08 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 2020
|
|
5N3C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3c by Molmil](/molmil-images/mine/5n3c) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Thiophene-3-Carboximidamide | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, [azanyl(thiophen-3-yl)methylidene]azanium, cAMP dependent protein kinase inhibitor alpha-like protein, ... | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-08 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.772 Å) | 主引用文献 | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 2020
|
|
7AXV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7axv by Molmil](/molmil-images/mine/7axv) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24) | 分子名称: | DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | 登録日 | 2020-11-10 | 公開日 | 2021-11-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
|
|