5M4N
 
 | | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, ... | | Authors: | Baker, L.M, Brough, P, Surgenor, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
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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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4V26
 | | VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context- dependent cytostasis in cancer cells | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE, ... | | Authors: | Moore, J.D, Staniszewska, A, Shaw, T, D'Alessandro, J, Davis, B, Surgenor, A, Baker, L, Matassova, N, Murray, J, Macias, A, Brough, P, Wood, M, Mahon, P.C. | | Deposit date: | 2014-10-06 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context-dependent cytostasis in cancer cells.
Oncotarget, 5, 2014
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4V25
 | | VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context- dependent cytostasis in cancer cells | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide, ... | | Authors: | Moore, J.D, Staniszewska, A, Shaw, T, D'Alessandro, J, Davis, B, Surgenor, A, Baker, L, Matassova, N, Murray, J, Macias, A, Brough, P, Wood, M, Mahon, P.C. | | Deposit date: | 2014-10-06 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context-dependent cytostasis in cancer cells.
Oncotarget, 5, 2014
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7VBU
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5 | | Descriptor: | 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7VBX
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20 | | Descriptor: | (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7VBV
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7 | | Descriptor: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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6TMZ
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN2
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.768 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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1JM6
 | | Pyruvate dehydrogenase kinase, isozyme 2, containing ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Pyruvate dehydrogenase kinase, ... | | Authors: | Steussy, C.N, Popov, K.M, Bowker-Kinley, M.M, Sloan, R.B, Harris, R.A, Hamilton, J.A. | | Deposit date: | 2001-07-17 | | Release date: | 2001-10-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of pyruvate dehydrogenase kinase. Novel folding pattern for a serine protein kinase.
J.Biol.Chem., 276, 2001
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1L0O
 | | Crystal Structure of the Bacillus stearothermophilus Anti-Sigma Factor SpoIIAB with the Sporulation Sigma Factor SigmaF | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Anti-sigma F factor, MAGNESIUM ION, ... | | Authors: | Campbell, E.A, Masuda, S, Sun, J.L, Muzzin, O, Olson, C.A, Wang, S, Darst, S.A. | | Deposit date: | 2002-02-12 | | Release date: | 2002-04-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the Bacillus stearothermophilus anti-sigma factor SpoIIAB with the sporulation sigma factor sigmaF.
Cell(Cambridge,Mass.), 108, 2002
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5M4K
 | | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | | Authors: | Baker, L.M, Brough, P, Surgenor, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
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5M4M
 | | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | | Authors: | Baker, L.M, Brough, P, Surgenor, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
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5M4P
 | | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | | Authors: | Baker, L.M, Brough, P, Surgenor, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
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2Q8H
 | | Structure of pyruvate dehydrogenase kinase isoform 1 in complex with dichloroacetate (DCA) | | Descriptor: | DICHLORO-ACETIC ACID, POTASSIUM ION, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 1 | | Authors: | Kato, M, Li, J, Chuang, J.L, Chuang, D.T. | | Deposit date: | 2007-06-10 | | Release date: | 2007-07-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Distinct Structural Mechanisms for Inhibition of Pyruvate Dehydrogenase Kinase Isoforms by AZD7545, Dichloroacetate, and Radicicol.
Structure, 15, 2007
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1MU5
 | | Structure of topoisomerase subunit | | Descriptor: | CALCIUM ION, Type II DNA topoisomerase VI Subunit B | | Authors: | Corbett, K.D, Berger, J.M. | | Deposit date: | 2002-09-23 | | Release date: | 2003-01-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the topoisomerase VI-B subunit: implications for type II topoisomerase mechanism and evolution
Embo J., 22, 2003
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1MX0
 | | Structure of topoisomerase subunit | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SODIUM ION, ... | | Authors: | Corbett, K.D, Berger, J.M. | | Deposit date: | 2002-10-01 | | Release date: | 2003-01-07 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of the topoisomerase VI-B subunit: implications for type II topoisomerase mechanism and evolution
Embo J., 22, 2003
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2Q8G
 | | Structure of pyruvate dehydrogenase kinase isoform 1 in complex with glucose-lowering drug AZD7545 | | Descriptor: | 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE, POTASSIUM ION, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 1 | | Authors: | Kato, M, Li, J, Chuang, J.L, Chuang, D.T. | | Deposit date: | 2007-06-10 | | Release date: | 2007-07-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Distinct Structural Mechanisms for Inhibition of Pyruvate Dehydrogenase Kinase Isoforms by AZD7545, Dichloroacetate, and Radicicol.
Structure, 15, 2007
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2Q2E
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2Q8F
 | | Structure of pyruvate dehydrogenase kinase isoform 1 | | Descriptor: | POTASSIUM ION, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 1 | | Authors: | Kato, M, Li, J, Chuang, J.L, Chuang, D.T. | | Deposit date: | 2007-06-10 | | Release date: | 2007-07-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Distinct Structural Mechanisms for Inhibition of Pyruvate Dehydrogenase Kinase Isoforms by AZD7545, Dichloroacetate, and Radicicol.
Structure, 15, 2007
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2HKJ
 | | Topoisomerase VI-B bound to radicicol | | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, RADICICOL, ... | | Authors: | Corbett, K.D, Berger, J.M. | | Deposit date: | 2006-07-04 | | Release date: | 2006-08-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for topoisomerase VI inhibition
by the anti-Hsp90 drug radicicol
Nucleic Acids Res., 34, 2006
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1US7
 | | Complex of Hsp90 and P50 | | Descriptor: | HEAT SHOCK PROTEIN HSP82, HSP90 CO-CHAPERONE CDC37 | | Authors: | Roe, S.M, Ali, M.M.U, Pearl, L.H. | | Deposit date: | 2003-11-20 | | Release date: | 2004-01-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Mechanism of Hsp90 Regulation by the Protein Kinase-Specific Cochaperone p50(Cdc37)
Cell(Cambridge,Mass.), 116, 2004
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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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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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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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