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PDB: 19 件
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
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
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
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
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
7PNS
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BU of 7pns by Molmil
Protein kinase A catalytic subunit in complex with PKI5-24 and EN081
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Glinca, S, Mueller, J.M, Ruf, M, Merkl, S.
登録日2021-09-07
公開日2022-09-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.855 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
8PXI
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BU of 8pxi by Molmil
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
8Q0V
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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
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
8Q10
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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
8Q12
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BU of 8q12 by Molmil
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
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
8Q13
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BU of 8q13 by Molmil
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
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
8Q0X
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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
8Q0Y
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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
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
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
7BB0
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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

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件を2024-09-11に公開中

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