6ERT
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5N1O
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5N1K
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6SNN
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![BU of 6snn by Molmil](/molmil-images/mine/6snn) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzoic acid | 分子名称: | BENZOIC ACID, cAMP-dependent protein kinase catalytic subunit alpha | 著者 | Oebbeke, M, Merkl, S, Siefker, C, Heine, A, Klebe, G. | 登録日 | 2019-08-27 | 公開日 | 2020-09-09 | 最終更新日 | 2020-12-30 | 実験手法 | X-RAY DIFFRACTION (1.817 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
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6I2C
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![BU of 6i2c by Molmil](/molmil-images/mine/6i2c) | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 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 (1.82 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
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5N32
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7PNS
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![BU of 7pns by Molmil](/molmil-images/mine/7pns) | Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | 登録日 | 2021-09-07 | 公開日 | 2022-09-21 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.855 Å) | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7AXT
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6F14
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![BU of 6f14 by Molmil](/molmil-images/mine/6f14) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | 登録日 | 2017-11-21 | 公開日 | 2018-12-12 | 実験手法 | X-RAY DIFFRACTION (1.867 Å) | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6EMA
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6ERW
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![BU of 6erw by Molmil](/molmil-images/mine/6erw) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and Fasudil | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, ... | 著者 | Mueller, J.M, Heine, A, Klebe, G. | 登録日 | 2017-10-19 | 公開日 | 2018-10-31 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (1.89 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
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6YNR
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![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
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6I2D
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6Y2U
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![BU of 6y2u by Molmil](/molmil-images/mine/6y2u) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with aminofasudil and PKI (5-24) | 分子名称: | 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | 著者 | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | 登録日 | 2020-02-17 | 公開日 | 2021-03-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6EH3
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6YOT
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6I2B
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![BU of 6i2b by Molmil](/molmil-images/mine/6i2b) | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and RKp117 | 分子名称: | UPF0418 protein FAM164A, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, 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 | 2021-03-17 | 実験手法 | X-RAY DIFFRACTION (1.97 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
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6Y2O
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![BU of 6y2o by Molmil](/molmil-images/mine/6y2o) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1,7-Naphthyridin-8-amine and PKI (5-24) | 分子名称: | 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Oebbeke, M, Heine, A, Klebe, G. | 登録日 | 2020-02-17 | 公開日 | 2020-09-30 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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5OT3
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![BU of 5ot3 by Molmil](/molmil-images/mine/5ot3) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp191 and RKp117 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, ... | 著者 | Mueller, J.M, Heine, A, Klebe, G. | 登録日 | 2017-08-19 | 公開日 | 2018-09-05 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.04 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
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6ERV
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5NW8
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![BU of 5nw8 by Molmil](/molmil-images/mine/5nw8) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and Fasudil | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, ... | 著者 | Mueller, J.M, Heine, A, Klebe, G. | 登録日 | 2017-05-05 | 公開日 | 2018-05-30 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.086 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
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6ERU
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5OUS
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