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7AC9
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BU of 7ac9 by Molmil
Thrombin in complex with D-arginine (j77)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-ARGININE, DIMETHYL SULFOXIDE, ...
著者Scanlan, W, Heine, A, Klebe, G, Abazi, N.
登録日2020-09-10
公開日2021-10-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.393 Å)
主引用文献Thrombin in complex with D-arginine (j77)
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
7APM
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BU of 7apm by Molmil
tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL.
分子名称: CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Nguyen, D, Heine, A, Klebe, G.
登録日2020-10-18
公開日2020-10-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.
Angew.Chem.Int.Ed.Engl., 60, 2021
6EM6
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BU of 6em6 by Molmil
Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, UPF0418 protein FAM164A, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-01
公開日2018-10-10
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.64 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
6EM2
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BU of 6em2 by Molmil
Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with Fasudil
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Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-01
公開日2018-10-10
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.3 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
6EMA
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BU of 6ema by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, beta-D-ribopyranose, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-01
公開日2018-10-10
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.88 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
7APL
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BU of 7apl by Molmil
tRNA-guanine transglycosylase G87C mutant spin-labeled with MTSL
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Nguyen, D, Heine, A, Klebe, G.
登録日2020-10-18
公開日2020-10-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.
Angew.Chem.Int.Ed.Engl., 60, 2021
7AZV
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BU of 7azv by Molmil
Crystal structure of a shortened IpgC variant in complex with 4-(trifluoromethyl)benzene-1-carboximidamide
分子名称: 4-(trifluoromethyl)benzenecarboximidamide, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2020-11-17
公開日2021-12-01
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with 4-(trifluoromethyl)benzene-1-carboximidamide
To be published
7AXY
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BU of 7axy by Molmil
Crystal structure of a shortened IpgC variant in complex with 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
分子名称: 5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, 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 (1.63 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
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
7AYW
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BU of 7ayw by Molmil
Crystal structure of a shortened IpgC variant in complex with 2H-isoindol-1-amine
分子名称: 1H-isoindol-3-amine, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2020-11-13
公開日2021-11-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with 2H-isoindol-1-amine
To be published
7B1U
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BU of 7b1u by Molmil
Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine
分子名称: 3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine, CHLORIDE ION, Chaperone protein IpgC, ...
著者Gardonyi, M, Heine, A, Klebe, G.
登録日2020-11-25
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine
To be published
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
6ZN0
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BU of 6zn0 by Molmil
Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, ISONICOTINAMIDINE, ...
著者Oebbeke, M, Heine, A, Klebe, G.
登録日2020-07-06
公開日2020-12-09
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.59 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
6FFB
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BU of 6ffb by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant S205 - mutant Q148A - in complex with a nonsteroidal inhibitor
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ...
著者Bertoletti, N, Heine, A, Klebe, G, Marchais-Oberwinkler, S.
登録日2018-01-05
公開日2019-01-30
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14.
J.Steroid Biochem.Mol.Biol., 189, 2019
6FJT
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BU of 6fjt by Molmil
4-chloro-benzamidine in complex with thrombin
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-chloranylbenzenecarboximidamide, DIMETHYL SULFOXIDE, ...
著者Abazi, N, Heine, A, Klebe, G.
登録日2018-01-23
公開日2019-02-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献4-chloro-benzamidine in complex with thrombin
To be published
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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BU of 6egw by Molmil
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
6EM7
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BU of 6em7 by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ADP
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, UPF0418 protein FAM164A, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-10-01
公開日2018-10-10
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.238 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
6EMM
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BU of 6emm by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with Salicylic acid
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, 2-HYDROXYBENZOIC ACID, DI(HYDROXYETHYL)ETHER, ...
著者Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
登録日2017-10-02
公開日2018-10-31
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.47 Å)
主引用文献X-ray Crystallographic Fragment screening and Hit Optimization
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

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件を2024-05-08に公開中

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