8EGF
| 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
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8EGD
| 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
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8EGQ
| 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
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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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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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7EBB
| 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
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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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7EA0
| 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
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7EBH
| 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
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7EAS
| 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
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8F5F
| 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
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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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1Z5B
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1Z59
| 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
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1Z5A
| 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
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1Z5C
| 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
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2BU2
| 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
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2BU8
| 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
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2BU6
| 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
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2BU7
| 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
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2BTZ
| 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
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2BU5
| 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
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2E0A
| 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
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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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