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8EGF
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BU of 8egf by Molmil
Branched chain ketoacid dehydrogenase kinase in complex with inhibitor
Descriptor: (5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole, ADENOSINE-5'-DIPHOSPHATE, POTASSIUM ION, ...
Authors:Liu, S.
Deposit date:2022-09-12
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
8EGD
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BU of 8egd by Molmil
Branched chain ketoacid dehydrogenase kinase in complex with inhibitor
Descriptor: 5-(4-methoxyphenyl)-1H-tetrazole, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Liu, S.
Deposit date:2022-09-12
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.047 Å)
Cite:Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
8EGQ
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BU of 8egq by Molmil
Branched chain ketoacid dehydrogenase kinase complexes
Descriptor: (2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine, ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, ...
Authors:Liu, S.
Deposit date:2022-09-13
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.955 Å)
Cite:Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
8F5J
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BU of 8f5j by Molmil
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
7EBG
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BU of 7ebg by Molmil
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
7EBB
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BU of 7ebb by Molmil
Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 2
Descriptor: 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, 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 (1.9 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
7EAT
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BU of 7eat by Molmil
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
7EA0
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BU of 7ea0 by Molmil
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 1
Descriptor: 1,3-dihydro-2H-indol-2-one, ACETATE ION, CHLORIDE ION, ...
Authors:Orita, T, Doi, S, Iwanaga, T, Adachi, T.
Deposit date:2021-03-05
Release date:2021-08-04
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.34 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
7EBH
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BU of 7ebh by Molmil
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 13
Descriptor: 5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine, ACETATE ION, CHLORIDE 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 (1.96 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
7EAS
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BU of 7eas by Molmil
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 2
Descriptor: 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ACETATE ION, CHLORIDE ION, ...
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 (1.97 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
8F5F
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BU of 8f5f by Molmil
human branched chain ketoacid dehydrogenase kinase in complex with inhibitors
Descriptor: (2P)-2-[(4P)-4-{6-[(1-ethylcyclopropyl)methoxy]pyridin-3-yl}-1,3-thiazol-2-yl]benzoic 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 (3.149 Å)
Cite:Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023
8F5S
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BU of 8f5s by Molmil
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
8F4Q
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BU of 8f4q by Molmil
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
1Z5B
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BU of 1z5b by Molmil
Topoisomerase VI-B, ADP AlF4- bound dimer form
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, SULFATE ION, ...
Authors:Corbett, K.D, Berger, J.M.
Deposit date:2005-03-17
Release date:2005-06-14
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural dissection of ATP turnover in the prototypical GHL ATPase TopoVI.
Structure, 13, 2005
1Z59
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BU of 1z59 by Molmil
Topoisomerase VI-B, ADP-bound monomer form
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Type II DNA topoisomerase VI subunit B
Authors:Corbett, K.D, Berger, J.M.
Deposit date:2005-03-17
Release date:2005-06-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural dissection of ATP turnover in the prototypical GHL ATPase TopoVI.
Structure, 13, 2005
1Z5A
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BU of 1z5a by Molmil
Topoisomerase VI-B, ADP-bound dimer form
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Type II DNA topoisomerase VI subunit B
Authors:Corbett, K.D, Berger, J.M.
Deposit date:2005-03-17
Release date:2005-06-14
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural dissection of ATP turnover in the prototypical GHL ATPase TopoVI.
Structure, 13, 2005
1Z5C
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BU of 1z5c by Molmil
Topoisomerase VI-B, ADP Pi bound dimer form
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Corbett, K.D, Berger, J.M.
Deposit date:2005-03-17
Release date:2005-06-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural dissection of ATP turnover in the prototypical GHL ATPase TopoVI.
Structure, 13, 2005
2BU2
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BU of 2bu2 by Molmil
crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BU8
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BU of 2bu8 by Molmil
crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: ADENOSINE-5'-DIPHOSPHATE, DICHLORO-ACETIC ACID, MAGNESIUM ION, ...
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BU6
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BU of 2bu6 by Molmil
crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE, PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BU7
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BU of 2bu7 by Molmil
crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BTZ
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BU of 2btz by Molmil
crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BU5
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BU of 2bu5 by Molmil
crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands
Descriptor: 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE, PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2
Authors:Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2E0A
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BU of 2e0a by Molmil
Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with AMPPNP
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Pyruvate dehydrogenase kinase isozyme 4
Authors:Kukimoto-Niino, M, Tokmakov, A, Terada, T, Shiromizu, I, Kawamoto, M, Matsusue, T, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2006-10-03
Release date:2007-10-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Inhibitor-bound structures of human pyruvate dehydrogenase kinase 4.
Acta Crystallogr.,Sect.D, 67, 2011
4DZY
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BU of 4dzy by Molmil
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

217705

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