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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
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
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
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
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
5NW8
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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
8Q0Y
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BU of 8q0y by Molmil
Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-085.1)
分子名称: (3~{R},5~{R})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q11
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BU of 8q11 by Molmil
Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-126)
分子名称: (3~{R},5~{R})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q13
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Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-amino-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-168)
分子名称: (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q0Z
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BU of 8q0z by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-089)
分子名称: (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q12
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Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-146.2)
分子名称: (3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q0W
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BU of 8q0w by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((allyl(methyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-086)
分子名称: (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q14
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BU of 8q14 by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitro-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-171)
分子名称: (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q4B
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BU of 8q4b by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-163.1)
分子名称: (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-08-05
公開日2024-08-14
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q0X
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BU of 8q0x by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(propyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-087)
分子名称: (3~{R},5~{R})-3-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8PXI
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Crystal structure of Endothiapepsin soaked with FRG283
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol, DIMETHYL SULFOXIDE, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-23
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q10
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BU of 8q10 by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-(hydroxymethyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-125)
分子名称: (3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q0V
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BU of 8q0v by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-073)
分子名称: (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
6EH0
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BU of 6eh0 by Molmil
Apo crystal structure of the Protein-Kinase A catalytic subunit from Criteculus
分子名称: 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 (1.49 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
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
6ESA
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BU of 6esa by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and AMP
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, beta-D-ribopyranose, ...
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2020-07-29
実験手法X-RAY DIFFRACTION (1.307 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
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
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
6EGW
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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

 

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