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PDB: 123 件
5LCT
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BU of 5lct by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a R-methyl-piperazine substituted Fasudil-derivative (Ligand 02)
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline, METHANOL, ...
著者Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2016-06-22
公開日2018-01-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.615 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
6EM6
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BU of 6em6 by Molmil
Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, 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 (1.64 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
5N3B
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BU of 5n3b by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(pyridin-3-yl)ethanamine
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-pyridin-3-ylethylazanium, 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 (1.64 Å)
主引用文献A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
6SPS
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BU of 6sps by Molmil
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
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BU of 5m0u by Molmil
Apostructure structure of cAMP-dependent Protein Kinase (PKA) from CHO cells with a peptidic inhibitor fragment
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2016-10-05
公開日2018-06-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.667 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA)
To Be Published
6YQK
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BU of 6yqk by Molmil
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
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BU of 5oua by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compound RKp017
分子名称: beta-D-ribopyranose, cAMP dependent protein kinase inhibitor, cAMP-dependent protein kinase catalytic subunit alpha
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-08-23
公開日2018-09-05
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.67 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
6I2H
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BU of 6i2h by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp190
分子名称: CHLORIDE ION, UPF0418 protein FAM164A, [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2018-11-01
公開日2019-11-20
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp190
To be published
5N3F
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BU of 5n3f by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-[3-(aminomethyl)phenyl]acetamide
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, N-[3-(aminomethyl)phenyl]acetamide, 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 (1.68 Å)
主引用文献A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
7AXW
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BU of 7axw by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1-aminoisoquinoline and PKI (5-24)
分子名称: ISOQUINOLIN-1-AMINE, 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 (1.69 Å)
主引用文献Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
6Y05
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BU of 6y05 by Molmil
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
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BU of 6y0b by Molmil
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
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BU of 6ynb by Molmil
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
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BU of 5otg by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp190
分子名称: [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-08-21
公開日2018-09-05
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp190
To be published
6YOU
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BU of 6you by Molmil
Crystal structure of the cAMP-dependent protein kinase A in complex with Pyrido[3,2-d]pyrimidin-4-amine (soaked)
分子名称: cAMP-dependent protein kinase catalytic subunit alpha, pyrido[3,2-d]pyrimidin-4-amine
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 (1.73 Å)
主引用文献Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
5M0C
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BU of 5m0c by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the Fasudil-fragment isoquinoline-5-sulfonamide
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2016-10-04
公開日2018-06-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.734 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To be Published
6EGW
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BU of 6egw by Molmil
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
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BU of 7bb0 by Molmil
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
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BU of 6i2a by Molmil
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
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BU of 6ypp by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with PKI (5-24). Soaking of aminofasudil and displacing it with the fragment isoquinoline.
分子名称: ISOQUINOLINE, 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2020-04-16
公開日2021-04-28
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Fluorescence-based displacement experiments
To Be Published
6EH2
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BU of 6eh2 by Molmil
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
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BU of 6y8c by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with ATP and PKI (5-24)
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, DIMETHYL SULFOXIDE, ...
著者Oebbeke, M, Heine, A, Klebe, G.
登録日2020-03-04
公開日2020-09-30
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献A crystallographic study of cAMP-dependent protein kinase A in complex with different Fasudil-derivatives
To Be Published
5N3D
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BU of 5n3d by Molmil
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
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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
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BU of 7axv by Molmil
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

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件を2024-09-11に公開中

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