5J6A
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![BU of 5j6a by Molmil](/molmil-images/mine/5j6a) | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS46 | Descriptor: | (3S)-3-amino-4-[4-({2-[(2,4-dihydroxyphenyl)sulfonyl]-2H-isoindol-5-yl}amino)piperidin-1-yl]-4-oxobutanamide, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Wynn, R.M, Chuang, D.T. | Deposit date: | 2016-04-04 | Release date: | 2017-01-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.045 Å) | Cite: | Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors. J. Med. Chem., 60, 2017
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3D2R
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![BU of 3d2r by Molmil](/molmil-images/mine/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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1DTW
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![BU of 1dtw by Molmil](/molmil-images/mine/1dtw) | HUMAN BRANCHED-CHAIN ALPHA-KETO ACID DEHYDROGENASE | Descriptor: | BRANCHED-CHAIN ALPHA-KETO ACID DEHYDROGENASE ALPHA SUBUNIT, BRANCHED-CHAIN ALPHA-KETO ACID DEHYDROGENASE BETA SUBUNIT, MAGNESIUM ION, ... | Authors: | AEvarsson, A, Chuang, J.L, Wynn, R.M, Turley, S, Chuang, D.T, Hol, W.G.J. | Deposit date: | 2000-01-13 | Release date: | 2000-03-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of human branched-chain alpha-ketoacid dehydrogenase and the molecular basis of multienzyme complex deficiency in maple syrup urine disease. Structure Fold.Des., 8, 2000
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4DA1
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![BU of 4da1 by Molmil](/molmil-images/mine/4da1) | Crystal structure of branched-chain alpha-ketoacid dehydrogenase phosphatase with Mg (II) ions at the active site | Descriptor: | BETA-MERCAPTOETHANOL, MAGNESIUM ION, Protein phosphatase 1K, ... | Authors: | Brautigam, C.A, Chuang, J.L, Chuang, D.T. | Deposit date: | 2012-01-12 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.383 Å) | Cite: | Structural and biochemical characterization of human mitochondrial branched-chain alpha-ketoacid dehydrogenase phosphatase. J.Biol.Chem., 287, 2012
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4DZY
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![BU of 4dzy by Molmil](/molmil-images/mine/4dzy) | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(S)-2-chloro-3-phenylpropanoic acid complex with ADP | Descriptor: | (S)-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: | 2012-03-01 | Release date: | 2013-03-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.101 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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4E02
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![BU of 4e02 by Molmil](/molmil-images/mine/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
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![BU of 4e01 by Molmil](/molmil-images/mine/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
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![BU of 4e00 by Molmil](/molmil-images/mine/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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2II5
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![BU of 2ii5 by Molmil](/molmil-images/mine/2ii5) | Crystal structure of a cubic core of the dihydrolipoamide acyltransferase (E2b) component in the branched-chain alpha-ketoacid dehydrogenase complex (BCKDC), Isobutyryl-Coenzyme A-bound form | Descriptor: | ACETATE ION, CHLORIDE ION, ISOBUTYRYL-COENZYME A, ... | Authors: | Kato, M, Wynn, R.M, Chuang, J.L, Brautigam, C.A, Custorio, M, Chuang, D.T. | Deposit date: | 2006-09-27 | Release date: | 2006-12-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A synchronized substrate-gating mechanism revealed by cubic-core structure of the bovine branched-chain alpha-ketoacid dehydrogenase complex. Embo J., 25, 2006
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2IHW
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![BU of 2ihw by Molmil](/molmil-images/mine/2ihw) | Crystal structure of a cubic core of the dihydrolipoamide acyltransferase (E2b) component in the branched-chain alpha-ketoacid dehydrogenase complex (BCKDC), apo form | Descriptor: | ACETATE ION, CHLORIDE ION, Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex | Authors: | Kato, M, Wynn, R.M, Chuang, J.L, Brautigam, C.A, Custorio, M, Chuang, D.T. | Deposit date: | 2006-09-27 | Release date: | 2006-12-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A synchronized substrate-gating mechanism revealed by cubic-core structure of the bovine branched-chain alpha-ketoacid dehydrogenase complex. Embo J., 25, 2006
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2F60
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![BU of 2f60 by Molmil](/molmil-images/mine/2f60) | Crystal Structure of the Dihydrolipoamide Dehydrogenase (E3)-Binding Domain of Human E3-Binding Protein | Descriptor: | GLYCEROL, Pyruvate dehydrogenase protein X component | Authors: | Brautigam, C.A, Chuang, J.L, Wynn, R.M, Tomchick, D.R, Machius, M, Chuang, D.T. | Deposit date: | 2005-11-28 | Release date: | 2006-01-17 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural Insight into Interactions between Dihydrolipoamide Dehydrogenase (E3) and E3 Binding Protein of Human Pyruvate Dehydrogenase Complex. Structure, 14, 2006
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2F5Z
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![BU of 2f5z by Molmil](/molmil-images/mine/2f5z) | Crystal Structure of Human Dihydrolipoamide Dehydrogenase (E3) Complexed to the E3-Binding Domain of Human E3-Binding Protein | Descriptor: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, Pyruvate dehydrogenase protein X component, ... | Authors: | Brautigam, C.A, Chuang, J.L, Wynn, R.M, Tomchick, D.R, Machius, M, Chuang, D.T. | Deposit date: | 2005-11-28 | Release date: | 2006-01-17 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structural Insight into Interactions between Dihydrolipoamide Dehydrogenase (E3) and E3 Binding Protein of Human Pyruvate Dehydrogenase Complex. Structure, 14, 2006
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4H81
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![BU of 4h81 by Molmil](/molmil-images/mine/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
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![BU of 4h7q by Molmil](/molmil-images/mine/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
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![BU of 4h85 by Molmil](/molmil-images/mine/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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3EXH
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![BU of 3exh by Molmil](/molmil-images/mine/3exh) | Crystal structure of the pyruvate dehydrogenase (E1p) component of human pyruvate dehydrogenase complex | Descriptor: | GLYCEROL, MANGANESE (II) ION, POTASSIUM ION, ... | Authors: | Kato, M, Wynn, R.M, Chuang, J.L, Tso, S.-C, Machius, M, Li, J, Chuang, D.T. | Deposit date: | 2008-10-16 | Release date: | 2008-11-25 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.444 Å) | Cite: | Structural basis for inactivation of the human pyruvate dehydrogenase complex by phosphorylation: role of disordered phosphorylation loops. Structure, 16, 2008
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3EXE
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![BU of 3exe by Molmil](/molmil-images/mine/3exe) | Crystal structure of the pyruvate dehydrogenase (E1p) component of human pyruvate dehydrogenase complex | Descriptor: | GLYCEROL, MANGANESE (II) ION, POTASSIUM ION, ... | Authors: | Kato, M, Wynn, R.M, Chuang, J.L, Tso, S.-C, Machius, M, Li, J, Chuang, D.T. | Deposit date: | 2008-10-16 | Release date: | 2008-11-25 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.979 Å) | Cite: | Structural basis for inactivation of the human pyruvate dehydrogenase complex by phosphorylation: role of disordered phosphorylation loops. Structure, 16, 2008
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3EXI
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![BU of 3exi by Molmil](/molmil-images/mine/3exi) | Crystal structure of the pyruvate dehydrogenase (E1p) component of human pyruvate dehydrogenase complex with the subunit-binding domain (SBD) of E2p, but SBD cannot be modeled into the electron density | Descriptor: | CHLORIDE ION, POTASSIUM ION, Pyruvate dehydrogenase E1 component subunit alpha, ... | Authors: | Kato, M, Wynn, R.M, Chuang, J.L, Tso, S.-C, Machius, M, Li, J, Chuang, D.T. | Deposit date: | 2008-10-16 | Release date: | 2008-11-25 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for inactivation of the human pyruvate dehydrogenase complex by phosphorylation: role of disordered phosphorylation loops. Structure, 16, 2008
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5J71
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![BU of 5j71 by Molmil](/molmil-images/mine/5j71) | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS35 | Descriptor: | 4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2H-isoindol-2-yl}sulfonyl)benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Wynn, R.M, Chuang, D.T. | Deposit date: | 2016-04-05 | Release date: | 2017-01-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors. J. Med. Chem., 60, 2017
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3TZ5
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![BU of 3tz5 by Molmil](/molmil-images/mine/3tz5) | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/phenylbutyrate complex with ADP | Descriptor: | 4-PHENYL-BUTANOIC 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: | 2011-09-27 | Release date: | 2012-10-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 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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3TZ2
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![BU of 3tz2 by Molmil](/molmil-images/mine/3tz2) | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/phenylbutyrate complex | Descriptor: | 4-PHENYL-BUTANOIC ACID, [3-methyl-2-oxobutanoate dehydrogenase [lipoamide]] kinase, mitochondrial | Authors: | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | Deposit date: | 2011-09-26 | Release date: | 2012-10-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.85 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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3TZ0
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![BU of 3tz0 by Molmil](/molmil-images/mine/3tz0) | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/S-alpha-chloroisocaproate complex | Descriptor: | (2S)-2-chloro-4-methylpentanoic acid, [3-methyl-2-oxobutanoate dehydrogenase [lipoamide]] kinase, mitochondrial | Authors: | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | Deposit date: | 2011-09-26 | Release date: | 2012-10-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 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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3VAD
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![BU of 3vad by Molmil](/molmil-images/mine/3vad) | Crystal structure of I170F mutant branched-chain alpha-ketoacid dehydrogenase kinase in complex with 3,6-dichlorobenzo[b]thiophene-2-carboxylic acid | Descriptor: | 3,6-dichloro-1-benzothiophene-2-carboxylic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Ahmed, K, Gui, W.J, Tso, S.C, Chuang, J.L, Wynn, R.M, Chuang, D.T. | Deposit date: | 2011-12-29 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.602 Å) | Cite: | Crystal structure of I170F mutant branched-chain alpha-ketoacid dehydrogenase kinase in complex with 3,6-dichlorobenzo[b]thiophene-2-carboxylic acid To be Published
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3TZ4
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![BU of 3tz4 by Molmil](/molmil-images/mine/3tz4) | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/S-alpha-chloroisocaproate complex with ADP | Descriptor: | (2S)-2-chloro-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: | 2011-09-27 | Release date: | 2012-10-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.25 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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4MPN
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![BU of 4mpn by Molmil](/molmil-images/mine/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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