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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
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
7BAR
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BU of 7bar by Molmil
Crystal structure of the cAMP-dependent protein kinase A with a chiral ligand (S- and E-configuration, soaked)
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
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 (1.37 Å)
主引用文献Crystal structure of the cAMP-dependent protein kinase A with a chiral ligand (S- and E-configuration, soaked)
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
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
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
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
6SOX
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BU of 6sox by Molmil
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
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
6SPM
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BU of 6spm by Molmil
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzoic acid
分子名称: 4-(trifluoromethyl)benzoic acid, DIMETHYL SULFOXIDE, METHANOL, ...
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 (1.37 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
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BU of 6spu by Molmil
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
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
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
6SNX
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BU of 6snx by Molmil
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
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
6YPS
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BU of 6yps by Molmil
Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine
分子名称: 4-oxidanylbenzenecarboximidamide, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha
著者Oebbeke, M, Siefker, C, Heine, A, Klebe, G.
登録日2020-04-16
公開日2020-12-09
最終更新日2020-12-30
実験手法X-RAY DIFFRACTION (1.35 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
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
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
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
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
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
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
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
6Z44
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BU of 6z44 by Molmil
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
6Z08
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BU of 6z08 by Molmil
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-Nitrophenol
分子名称: P-NITROPHENOL, cAMP-dependent protein kinase catalytic subunit alpha
著者Oebbeke, M, Siefker, C, Heine, A, Klebe, G.
登録日2020-05-08
公開日2020-12-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.49 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

 

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