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PDB: 123 件
6SQ1
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BU of 6sq1 by Molmil
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
7PID
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BU of 7pid by Molmil
Protein kinase A catalytic subunit in complex with PKI5-24 and EN060
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(3R)-morpholin-3-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 (1.496 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
5O0E
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BU of 5o0e by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and Fasudil
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, RKp120, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-05-16
公開日2018-05-30
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.5 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
5N7P
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BU of 5n7p by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile, cAMP dependent protein kinase inhibitor alpha-like protein, ...
著者Siefker, C, Heine, A, Klebe, G.
登録日2017-02-21
公開日2018-03-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.501 Å)
主引用文献A crystallographic fragment study with cAMP-dependent protein kinase A
To be published
5M0B
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BU of 5m0b by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a short-chained N-(2-aminoethyl)isoquinoline-5-sulfonamide) Fasudil-derivative (Ligand 03)
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, METHANOL, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, ...
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 (1.506 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
6YNT
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BU of 6ynt by Molmil
Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24)
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, ...
著者Oebbeke, M, Gerber, H.-D, 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 (1.52 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
5N3E
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BU of 5n3e by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 6-dimethylaminopyridine-3-carboxylic acid
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(dimethylamino)pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, ...
著者Siefker, C, Heine, A, Klebe, G.
登録日2017-02-08
公開日2018-03-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.529 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
5N1E
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BU of 5n1e by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylacetamide
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 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2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.529 Å)
主引用文献A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
5M75
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BU of 5m75 by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a (S)-methyl substitued Fasudil-derivative
分子名称: 5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline, DIMETHYL SULFOXIDE, 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 (1.538 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
7BAQ
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BU of 7baq by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24)
分子名称: (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Oebbeke, M, 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 (1.54 Å)
主引用文献Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24)
To Be Published
7PIG
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BU of 7pig by Molmil
Protein kinase A catalytic subunit in complex with PKI5-24 and EN088
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]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 (1.553 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
5NTJ
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BU of 5ntj by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compound RKp032
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, beta-D-ribopyranose, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-04-28
公開日2018-05-30
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compound RKp032
To Be Published
6Y89
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BU of 6y89 by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with Methyl 5-isoquinolinecarboxylate and PKI (5-24)
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, METHANOL, ...
著者Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G.
登録日2020-03-04
公開日2021-03-31
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
5LCR
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BU of 5lcr by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative (Ligand 04)
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, 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 (1.565 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5LCU
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BU of 5lcu by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a S-methyl-piperazine substituted Fasudil-derivative (Ligand 01)
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE, 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 (1.579 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5N3P
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BU of 5n3p by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 1H-Indol-5-ol
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1H-indol-5-ol, 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 (1.58 Å)
主引用文献A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
6YQJ
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BU of 6yqj by Molmil
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked)
分子名称: 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, 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 (1.58 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
5OL3
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BU of 5ol3 by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 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2017-07-26
公開日2018-08-29
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.58 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
5N36
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BU of 5n36 by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3H-isoindol-2-ium-1-amine
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1H-isoindol-3-amine, 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 (1.58 Å)
主引用文献A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
5O5M
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BU of 5o5m by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp117
分子名称: CHLORIDE ION, RKp120, [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2017-06-02
公開日2018-06-13
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.583 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
5OK3
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BU of 5ok3 by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp241 and Fasudil
分子名称: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, cAMP-dependent protein kinase catalytic subunit alpha
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-07-25
公開日2018-08-08
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.588 Å)
主引用文献Diamondoid Amino Acid-Based Peptide Kinase A Inhibitor Analogues.
Chemmedchem, 14, 2019
5N37
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BU of 5n37 by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium, 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 (1.589 Å)
主引用文献A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
6ZN0
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BU of 6zn0 by Molmil
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, ISONICOTINAMIDINE, ...
著者Oebbeke, M, Heine, A, Klebe, G.
登録日2020-07-06
公開日2020-12-09
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.59 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
6SPY
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BU of 6spy by Molmil
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 6-(morpholin-4-yl)pyridine-3-carboxamide
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 6-morpholin-4-ylpyridine-3-carboxamide, 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 (1.6 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
5N1D
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BU of 5n1d by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-methyl-1-(5-pyridin-3-yloxyfuran-2-yl)methanamine
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, (5-pyridin-3-yloxyfuran-2-yl)methanamine, 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 (1.609 Å)
主引用文献A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published

222415

件を2024-07-10に公開中

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