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PDB: 51 件
4DFX
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BU of 4dfx by Molmil
Crystal structure of myristoylated K7C catalytic subunit of cAMP-dependent protein kinase in complex with SP20 and AMP-PNP
分子名称: GLYCEROL, MAGNESIUM ION, MYRISTIC ACID, ...
著者Bastidas, A.C, Steichen, J.M, Taylor, S.S.
登録日2012-01-24
公開日2012-06-06
最終更新日2013-01-02
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Role of N-terminal myristylation in the structure and regulation of cAMP-dependent protein kinase.
J.Mol.Biol., 422, 2012
7PIH
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BU of 7pih by Molmil
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
7PIF
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BU of 7pif by Molmil
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
6YNC
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BU of 6ync by Molmil
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
6YQI
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BU of 6yqi by Molmil
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
7PIE
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BU of 7pie by Molmil
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
6YNA
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BU of 6yna by Molmil
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
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
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
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
4HPU
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BU of 4hpu by Molmil
Crystal structure of the catalytic subunit of cAMP-dependent protein kinase displaying partial phosphoryl transfer of AMP-PNP onto a substrate peptide
分子名称: MAGNESIUM ION, MYRISTIC ACID, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Bastidas, A.C, Steichen, J.M, Wu, J, Taylor, S.S.
登録日2012-10-24
公開日2013-03-20
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Phosphoryl transfer by protein kinase a is captured in a crystal lattice.
J.Am.Chem.Soc., 135, 2013
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
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
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
3FJQ
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BU of 3fjq by Molmil
Crystal structure of cAMP-dependent protein kinase catalytic subunit alpha in complex with peptide inhibitor PKI alpha (6-25)
分子名称: ADENOSINE-5'-TRIPHOSPHATE, MANGANESE (II) ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Kim, C.
登録日2008-12-15
公開日2009-08-04
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Comparative surface geometry of the protein kinase family.
Protein Sci., 18, 2009
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
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
3QAL
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BU of 3qal by Molmil
Crystal Structure of Arg280Ala mutant of Catalytic subunit of cAMP-dependent Protein Kinase
分子名称: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Protein kinase inhibitor, ...
著者Yang, J, Wu, J, Steichen, J, Taylor, S.S.
登録日2011-01-11
公開日2011-12-07
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献A conserved Glu-Arg salt bridge connects coevolved motifs that define the eukaryotic protein kinase fold.
J.Mol.Biol., 415, 2012
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
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
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
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
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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