6I2H
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![BU of 6i2h by Molmil](/molmil-images/mine/6i2h) | |
6I2A
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![BU of 6i2a by Molmil](/molmil-images/mine/6i2a) | 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
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6I2D
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6I2B
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![BU of 6i2b by Molmil](/molmil-images/mine/6i2b) | 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
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6I2C
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![BU of 6i2c by Molmil](/molmil-images/mine/6i2c) | 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
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5NW8
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![BU of 5nw8 by Molmil](/molmil-images/mine/5nw8) | 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
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8Q0Y
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![BU of 8q0y by Molmil](/molmil-images/mine/8q0y) | 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
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8Q11
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![BU of 8q11 by Molmil](/molmil-images/mine/8q11) | 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
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8Q13
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![BU of 8q13 by Molmil](/molmil-images/mine/8q13) | 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
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8Q0Z
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![BU of 8q0z by Molmil](/molmil-images/mine/8q0z) | 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
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8Q12
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![BU of 8q12 by Molmil](/molmil-images/mine/8q12) | 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
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8Q0W
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![BU of 8q0w by Molmil](/molmil-images/mine/8q0w) | 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
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8Q14
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![BU of 8q14 by Molmil](/molmil-images/mine/8q14) | 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
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8Q4B
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![BU of 8q4b by Molmil](/molmil-images/mine/8q4b) | 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
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8Q0X
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![BU of 8q0x by Molmil](/molmil-images/mine/8q0x) | 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
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8PXI
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![BU of 8pxi by Molmil](/molmil-images/mine/8pxi) | 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
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8Q10
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![BU of 8q10 by Molmil](/molmil-images/mine/8q10) | 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
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8Q0V
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![BU of 8q0v by Molmil](/molmil-images/mine/8q0v) | 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
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6EH0
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![BU of 6eh0 by Molmil](/molmil-images/mine/6eh0) | |
6ERW
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![BU of 6erw by Molmil](/molmil-images/mine/6erw) | 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
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6EH3
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![BU of 6eh3 by Molmil](/molmil-images/mine/6eh3) | |
6ESA
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![BU of 6esa by Molmil](/molmil-images/mine/6esa) | 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
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6EH2
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![BU of 6eh2 by Molmil](/molmil-images/mine/6eh2) | 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
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6ERU
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![BU of 6eru by Molmil](/molmil-images/mine/6eru) | |
6EGW
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![BU of 6egw by Molmil](/molmil-images/mine/6egw) | 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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