6SOX
| Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-carbamoylbenzoic acid | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-aminocarbonylbenzoic acid, DIMETHYL SULFOXIDE, ... | 著者 | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | 登録日 | 2019-08-30 | 公開日 | 2020-09-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.38 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
|
|
5N3L
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, Noradrenaline, ... | 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 (1.38 Å) | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
6Z44
| Crystal structure of the cAMP-dependent protein kinase A in complex with phenol | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, PHENOL, ... | 著者 | Oebbeke, M, Heine, A, Klebe, G. | 登録日 | 2020-05-22 | 公開日 | 2020-12-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.38 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
|
|
6SPU
| Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 3-aminobenzoic acid | 分子名称: | 3-AMINOBENZOIC ACID, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha | 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 (1.39 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
|
|
7PIF
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile, 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 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.395 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
|
|
6SNX
| Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzamide | 分子名称: | BENZAMIDE, cAMP-dependent protein kinase catalytic subunit alpha | 著者 | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | 登録日 | 2019-08-27 | 公開日 | 2020-09-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.4 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
|
|
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
|
|
5N3A
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-amine | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, 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 (1.404 Å) | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
5N1N
| |
5M6V
| |
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
|
|
5LCQ
| |
7PIE
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | 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 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.427 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
|
|
5LCP
| |
5N33
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(trifluoromethyl)-1H-pyridin-2-one | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one, 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 (1.434 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
|
|
5N1M
| |
5N39
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidine | 分子名称: | (2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium, (4S)-2-METHYL-2,4-PENTANEDIOL, 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 (1.45 Å) | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
5OUC
| |
5M0L
| |
6YNA
| Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) | 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 | 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 (1.47 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
|
|
5M71
| |
5MHI
| |
5N1L
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2,5-dimethyl-N-pyridin-4-ylfuran-3-carboxamide | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, ... | 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 (1.489 Å) | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
6EH0
| |
6SQ1
| Crystal structure of cAMP-dependent Protein Kinase A (CHO PKA) in complex with Aminofasudil | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, DIMETHYL SULFOXIDE, ... | 著者 | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | 登録日 | 2019-09-03 | 公開日 | 2020-09-30 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | A crystallographic study of cAMP-dependent Protein Kinase A in complex with different Fasudil-derivatives To Be Published
|
|