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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2024-11-06
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
8OZ2
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BU of 8oz2 by Molmil
Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Klee, L.-S, Heine, A, Klebe, G.
登録日2023-05-08
公開日2024-05-15
実験手法X-RAY DIFFRACTION (1.04 Å)
主引用文献Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
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2024-11-20
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
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2024-11-06
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
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2024-10-16
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
6ERV
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BU of 6erv by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor
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2024-11-06
実験手法X-RAY DIFFRACTION (2.06 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
3OOG
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BU of 3oog by Molmil
human cAMP-dependent protein kinase in complex with a small fragment
分子名称: 1-(4-hydroxy-3-methylphenyl)ethanone, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Koester, H, Heine, A, Klebe, G.
登録日2010-08-31
公開日2011-08-31
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Fragment based drug design on human PKA
To be Published
6ERT
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BU of 6ert by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp193 and RKp117
分子名称: [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor
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2024-10-16
実験手法X-RAY DIFFRACTION (1.8 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
1PXG
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BU of 1pxg by Molmil
Crystal structure of the mutated tRNA-guanine transglycosylase (TGT) D280E complexed with preQ1
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Kittendorf, J.D, Sgraja, T, Reuter, K, Klebe, G, Garcia, G.A.
登録日2003-07-04
公開日2003-09-09
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献An essential role for aspartate 264 in catalysis by tRNA-guanine transglycosylase from Escherichia coli.
J.Biol.Chem., 278, 2003
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
最終更新日2024-10-16
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
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2024-10-16
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
4E2V
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BU of 4e2v by Molmil
tRNA-guanine transglycosylase Y106F, C158V mutant in complex with preQ1
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Schmidt, I, Reuter, K, Klebe, G, Heine, A, Tidten, N.
登録日2012-03-09
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
4E7R
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BU of 4e7r by Molmil
Thrombin in complex with 3-amidinophenylalanine inhibitor
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide, GLYCEROL, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2012-03-19
公開日2012-06-20
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献New 3-amidinophenylalanine-derived inhibitors of matriptase
MEDCHEMCOMM, 3, 2012
4DY1
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BU of 4dy1 by Molmil
tRNA-guanine transglycosylase F92C C158S C281S mutant
分子名称: CHLORIDE ION, Queuine tRNA-ribosyltransferase, ZINC ION
著者Jakobi, S, Heine, A, Klebe, G.
登録日2012-02-28
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.045 Å)
主引用文献What Glues a Homodimer Together: Systematic Analysis of the Stabilizing Effect of an Aromatic Hot Spot in the Protein-Protein Interface of the tRNA-Modifying Enzyme Tgt.
Acs Chem.Biol., 10, 2015
4D91
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BU of 4d91 by Molmil
Thermolysin In Complex With DMSO And Acetate
分子名称: ACETATE ION, CALCIUM ION, DIMETHYL SULFOXIDE, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2012-01-11
公開日2013-01-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Thermolysin Inhibition
To be Published
4FRC
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BU of 4frc by Molmil
Carbonic Anhydrase II in complex with N'-sulfamoylpyrrolidine-1-carboximidamide
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, MERCURIBENZOIC ACID, ...
著者Di Pizio, A, Heine, A, Klebe, G.
登録日2012-06-26
公開日2013-07-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders
To be Published
4D9W
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BU of 4d9w by Molmil
Thermolysin In Complex With UBTLN32
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2012-01-12
公開日2013-01-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.381 Å)
主引用文献Thermolysin Inhibition
To be Published
4FPS
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BU of 4fps by Molmil
tRNA-Guanine Transglycosylase in complex with adamantyl-substituted lin-benzoguanine ligand
分子名称: 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Immekus, F, Klebe, G.
登録日2012-06-22
公開日2013-07-24
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Studies on TGT homodimer interface
To be Published
4FR6
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BU of 4fr6 by Molmil
tRNA-Guanine Transglycosylase cocrystallized with pyridyl-alkine-substituted lin-benzoguanine ligand
分子名称: 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION
著者Immekus, F, Klebe, G.
登録日2012-06-26
公開日2013-07-24
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Studies on TGT homodimer interface
To be Published
4DXX
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BU of 4dxx by Molmil
TGT K52M mutant crystallized at pH 8.5
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Jakobi, S, Ritschel, T, Heine, A, Klebe, G.
登録日2012-02-28
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Hot-spot analysis to dissect the functional protein-protein interface of a tRNA-modifying enzyme.
Proteins, 82, 2014
4FR1
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BU of 4fr1 by Molmil
tRNA-Guanine Transglycosylase cocrystallized with alkine-substituted lin-benzoguanine ligand
分子名称: 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION
著者Immekus, F, Klebe, G.
登録日2012-06-26
公開日2013-07-24
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Studies on TGT homodimer interface
To be Published
4FSA
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BU of 4fsa by Molmil
tRNA-Guanine Transglycosylase soaked with pyridyl-alkine-substituted lin-benzoguanine ligand
分子名称: 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Immekus, F, Klebe, G.
登録日2012-06-27
公開日2013-07-24
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Studies on TGT homodimer interface
To be Published
4FVN
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BU of 4fvn by Molmil
Carbonic Anhydrase II in complex with N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, MERCURIBENZOIC ACID, ...
著者Di Pizio, A, Heine, A, Klebe, G.
登録日2012-06-29
公開日2013-07-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献HIgh resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders
To be Published
4FPT
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BU of 4fpt by Molmil
Carbonic Anhydrase II in complex with ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Di Pizio, A, Heine, A, Klebe, G.
登録日2012-06-22
公開日2013-07-03
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders
To be Published

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件を2025-07-23に公開中

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