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PDB: 123 件
6ERT
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BU of 6ert by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp193 and RKp117
分子名称: [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor
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2019-10-30
実験手法X-RAY DIFFRACTION (1.8 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
5N1O
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BU of 5n1o by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-chloro-4-(chloromethyl)-5-hydroxyphenyl)ethan-1-one
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone, cAMP-dependent protein kinase catalytic subunit alpha, ...
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 (1.8 Å)
主引用文献A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
5N1K
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BU of 5n1k by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-amino-1-(4-fluorophenyl)ethanol
分子名称: (1S)-2-amino-1-(4-fluorophenyl)ethanol, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ...
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 (1.8 Å)
主引用文献A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
6SNN
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BU of 6snn by Molmil
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
6I2C
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BU of 6i2c by Molmil
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
5N32
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BU of 5n32 by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-chlorobenzyl carbamimidothioate
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, [azanyl-[(4-chlorophenyl)methylsulfanyl]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 (1.833 Å)
主引用文献A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
7PNS
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BU of 7pns by Molmil
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
7AXT
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BU of 7axt by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline-5-carboxylic acid and PKI (5-24)
分子名称: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, isoquinoline-5-carboxylic acid
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 (1.86 Å)
主引用文献Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
6F14
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BU of 6f14 by Molmil
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
6EMA
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BU of 6ema by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, beta-D-ribopyranose, 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2020-07-29
実験手法X-RAY DIFFRACTION (1.88 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
6ERW
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BU of 6erw by Molmil
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
6YNR
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BU of 6ynr by Molmil
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
6I2D
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BU of 6i2d by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp117
分子名称: UPF0418 protein FAM164A, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, cAMP-dependent protein kinase catalytic subunit alpha
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2018-11-01
公開日2019-05-15
実験手法X-RAY DIFFRACTION (1.91 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
6Y2U
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BU of 6y2u by Molmil
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
6EH3
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BU of 6eh3 by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp190
分子名称: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor, ~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-09-12
公開日2018-10-10
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp190
To be published
6YOT
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BU of 6yot by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with N,N-dimethylisoquinoline-5-sulfonamide and PKI (5-24)
分子名称: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N},~{N}-dimethylisoquinoline-5-sulfonamide
著者Oebbeke, M, Heine, A, Klebe, G.
登録日2020-04-15
公開日2021-04-28
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
6I2B
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BU of 6i2b by Molmil
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
6Y2O
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BU of 6y2o by Molmil
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
5OT3
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BU of 5ot3 by Molmil
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
6ERV
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BU of 6erv by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor
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 (2.06 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
5NW8
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BU of 5nw8 by Molmil
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
6ERU
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BU of 6eru by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compound RKp120
分子名称: UPF0418 protein FAM164A, cAMP-dependent protein kinase catalytic subunit alpha
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2020-07-01
実験手法X-RAY DIFFRACTION (2.15 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
5OUS
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BU of 5ous by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp193
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-08-24
公開日2018-09-05
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (2.21 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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