5N3J
 
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Nitrobenzoic acid | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-NITROBENZOIC ACID, DIMETHYL SULFOXIDE, ... | | 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 (1.12 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
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5N1F
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4WIH
 | | Crystal structure of cAMP-dependent Protein Kinase A from Cricetulus griseus | | 分子名称: | cAMP Dependent Protein Kinase Inhibitor PKI-tide, cAMP-dependent protein kinase catalytic subunit alpha | | 著者 | Kudlinzki, D, Linhard, V.L, Saxena, K, Dreyer, M, Schwalbe, H. | | 登録日 | 2014-09-25 | | 公開日 | 2014-10-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.139 Å) | | 主引用文献 | High-resolution crystal structure of cAMP-dependent protein kinase from Cricetulus griseus.
Acta Crystallogr.,Sect.F, 71, 2015
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5N1G
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(2-Amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | | 著者 | Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2017-02-06 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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5N3I
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5N3S
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Hydroxybenzamide | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-HYDROXYBENZAMIDE, DIMETHYL SULFOXIDE, ... | | 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 (1.14 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
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5N3G
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (R)-1,4-oxazepan-6-ol | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6~{R})-1,4-oxazepan-6-ol, 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 (1.16 Å) | | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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5N1H
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5N3T
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5N3N
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule [(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylazanium | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, CARNITINE, DIMETHYL SULFOXIDE, ... | | 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 (1.224 Å) | | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A
To be Published
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5N3M
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6EM7
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ADP | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, UPF0418 protein FAM164A, ... | | 著者 | Mueller, J.M, Heine, A, Klebe, G. | | 登録日 | 2017-10-01 | | 公開日 | 2018-10-10 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.238 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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6EM2
 | | Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with Fasudil | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha | | 著者 | Mueller, J.M, Heine, A, Klebe, G. | | 登録日 | 2017-10-01 | | 公開日 | 2018-10-10 | | 最終更新日 | 2019-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.3 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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6ESA
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and AMP | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, beta-D-ribopyranose, ... | | 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 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.307 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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5N3Q
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-Aminobenzamide | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-aminobenzamide, DIMETHYL SULFOXIDE, ... | | 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 (1.31 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
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5N3O
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-(1,3-oxazol-5-yl)aniline | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(1,3-oxazol-5-yl)aniline, DIMETHYL SULFOXIDE, ... | | 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 (1.32 Å) | | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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5N3K
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6YPS
 | | Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine | | 分子名称: | 4-oxidanylbenzenecarboximidamide, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha | | 著者 | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2020-04-16 | | 公開日 | 2020-12-09 | | 最終更新日 | 2020-12-30 | | 実験手法 | X-RAY DIFFRACTION (1.35 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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5N3H
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5N3R
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5M6Y
 | | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Wienen-Schmidt, B, Heine, A, Klebe, G. | | 登録日 | 2016-10-26 | | 公開日 | 2018-06-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.367 Å) | | 主引用文献 | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with differently methylated Fasudil-derived ligands
To be Published
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6SPM
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzoic acid | | 分子名称: | 4-(trifluoromethyl)benzoic acid, DIMETHYL SULFOXIDE, METHANOL, ... | | 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 (1.37 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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7BAR
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5N7U
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Bromo-3,5-dimethyl-1H-pyrazole | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-bromanyl-3,5-dimethyl-1~{H}-pyrazole, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2017-02-21 | | 公開日 | 2018-03-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.371 Å) | | 主引用文献 | A crystallographic study with cAMP-dependent protein kinase A
to be published
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7PIH
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one, CHLORIDE ION, ... | | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | 登録日 | 2021-08-19 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.374 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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