8F5J
 
 | | human branched chain ketoacid dehydrogenase kinase in complex with inhibitors | | Descriptor: | 3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Liu, S, Roth Flach, R, Bollinger, E, Filipski, K. | | Deposit date: | 2022-11-14 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.545 Å) | | Cite: | Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023
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8F5S
 | | human branched chain ketoacid dehydrogenase kinase in complex with inhibitors | | Descriptor: | (2M)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Liu, S, Roth Flach, R, Bollinger, E, Filipski, K. | | Deposit date: | 2022-11-15 | | Release date: | 2023-07-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.793 Å) | | Cite: | Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023
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8F4Q
 | | rat branched chain ketoacid dehydrogenase kinase in complex with inhibtors | | Descriptor: | 3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid, ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, ... | | Authors: | Liu, S. | | Deposit date: | 2022-11-11 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | Discovery of branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors acting as stabilizers or destabilizers
To Be Published
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4MPN
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS10 | | Descriptor: | 2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2013-09-13 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket.
J.Biol.Chem., 289, 2014
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4MP2
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PA1 | | Descriptor: | (5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2013-09-12 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.751 Å) | | Cite: | Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket.
J.Biol.Chem., 289, 2014
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4MPE
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS8 | | Descriptor: | 4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2013-09-12 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.953 Å) | | Cite: | Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket.
J.Biol.Chem., 289, 2014
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4MPC
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS2 | | Descriptor: | 4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2013-09-12 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket.
J.Biol.Chem., 289, 2014
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4MP7
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PA7 | | Descriptor: | 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2013-09-12 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket.
J.Biol.Chem., 289, 2014
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4R39
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4XIV
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3D2R
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 4 in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Kato, M, Wynn, R.M, Chuang, L.C, Tso, S.-C, Li, J, Chuang, D.T. | | Deposit date: | 2008-05-08 | | Release date: | 2008-08-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Pyruvate Dehydrogenase Kinase-4 Structures Reveal a Metastable Open Conformation Fostering Robust Core-free Basal Activity.
J.Biol.Chem., 283, 2008
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6SWJ
 | | The kinase domain of GanS, a histidine kinase from Geobacillus stearothermophilus (with Pt) | | Descriptor: | Histidine kinase, PLATINUM (II) ION | | Authors: | Lansky, S, Shiradski, M, Lavid, N, Shoham, Y, Shoham, G. | | Deposit date: | 2019-09-22 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.762 Å) | | Cite: | The kinase domain of GanS, a histidine kinase from Geobacillus stearothermophilus (with Pt)
To Be Published
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3EHJ
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2ZDY
 | | Inhibitor-bound structures of human pyruvate dehydrogenase kinase 4 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Kawamoto, M, Shiromizu, I, Kukimoto-Niino, M, Tokmakov, A, Terada, T, Shirouzu, M, Matsusue, T, Yokoyama, S. | | Deposit date: | 2007-12-01 | | Release date: | 2008-12-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Inhibitor-bound structures of human pyruvate dehydrogenase kinase 4.
Acta Crystallogr.,Sect.D, 67, 2011
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2ZBK
 | | Crystal structure of an intact type II DNA topoisomerase: insights into DNA transfer mechanisms | | Descriptor: | RADICICOL, Type 2 DNA topoisomerase 6 subunit B, Type II DNA topoisomerase VI subunit A | | Authors: | Graille, M, Cladiere, L, Durand, D, Lecointe, F, Forterre, P, van Tilbeurgh, H, Paris-Sud Yeast Structural Genomics (YSG) | | Deposit date: | 2007-10-22 | | Release date: | 2008-02-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.56 Å) | | Cite: | Crystal Structure of an Intact Type II DNA Topoisomerase: Insights into DNA Transfer Mechanisms
Structure, 16, 2008
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2ZKJ
 | | Crystal structure of human PDK4-ADP complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Kato, M, Wynn, R.M, Chuang, J.L, Tso, S.-C, Li, J, Chuang, D.T. | | Deposit date: | 2008-03-25 | | Release date: | 2008-08-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pyruvate Dehydrogenase Kinase-4 Structures Reveal a Metastable Open Conformation Fostering Robust Core-free Basal Activity
J.Biol.Chem., 283, 2008
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2ZDX
 | | Inhibitor-bound structures of human pyruvate dehydrogenase kinase 4 | | Descriptor: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Pyruvate dehydrogenase kinase isozyme 4 | | Authors: | Kawamoto, M, Shiromizu, I, Kukimoto-niino, M, Tokmakov, A, Terada, T, Shirouzu, M, Matsusue, T, Yokoyama, S. | | Deposit date: | 2007-11-30 | | Release date: | 2008-12-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Inhibitor-bound structures of human pyruvate dehydrogenase kinase 4.
Acta Crystallogr.,Sect.D, 67, 2011
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4E02
 | | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(S)-2-chloro-3-phenylpropanoic acid complex with AMPPNP | | Descriptor: | (S)-2-chloro-3-phenylpropanoic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | | Deposit date: | 2012-03-02 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1547 Å) | | Cite: | Structures of branched-chain alpha-ketoacid dehydrogenase kinase-inhibitor complexes
To be Published
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4E01
 | | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/3,6-dichlorobenzo[b]thiophene-2-carboxylic acid complex with AMPPNP | | Descriptor: | 3,6-dichloro-1-benzothiophene-2-carboxylic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | | Deposit date: | 2012-03-02 | | Release date: | 2013-03-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structures of branched-chain alpha-ketoacid dehydrogenase kinase-inhibitor complexes
To be Published
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4E00
 | | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/3,6-dichlorobenzo[b]thiophene-2-carboxylic acid complex with ADP | | Descriptor: | 3,6-dichloro-1-benzothiophene-2-carboxylic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | | Deposit date: | 2012-03-01 | | Release date: | 2013-03-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/3,6-dichlorobenzo[b]thiophene-2-carboxylic acid complex with ADP
To be Published
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4H81
 | | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(R)-2-chloro-3-phenylpropanoic acid complex with ADP | | Descriptor: | (2R)-2-chloro-3-phenylpropanoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | | Deposit date: | 2012-09-21 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4H7Q
 | | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase in complex with alpha-ketoisocaproic acid and ADP | | Descriptor: | 2-OXO-4-METHYLPENTANOIC ACID, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | | Deposit date: | 2012-09-20 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4H85
 | | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(R)-alpha-chloroisocaproate complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALPHA-CHLOROISOCAPROIC ACID, MAGNESIUM ION, ... | | Authors: | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | | Deposit date: | 2012-09-21 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase.
Proc.Natl.Acad.Sci.USA, 110, 2013
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7EAT
 | | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 1 | | Descriptor: | 1,3-dihydro-2H-indol-2-one, SULFATE ION, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | Deposit date: | 2021-03-08 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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7EBG
 | | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 7 | | Descriptor: | 3,3-dimethyl-7-(methylamino)-1H-indol-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | Deposit date: | 2021-03-09 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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