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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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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6LIN
| Crystal structure of human PDK2 complexed with GM10030 | Descriptor: | 4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Kang, J, Kim, J. | Deposit date: | 2019-12-12 | Release date: | 2020-09-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Structural basis for the inhibition of PDK2 by novel ATP- and lipoyl-binding site targeting compounds. Biochem.Biophys.Res.Commun., 527, 2020
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6LIO
| Crystal structure of human PDK2 complexed with GM67520 | Descriptor: | 4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylic acid, GLYCEROL, SULFATE ION, ... | Authors: | Kang, J, Kim, J. | Deposit date: | 2019-12-12 | Release date: | 2020-09-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural basis for the inhibition of PDK2 by novel ATP- and lipoyl-binding site targeting compounds. Biochem.Biophys.Res.Commun., 527, 2020
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1GKZ
| Branched-chain alpha-ketoacid dehydrogenase kinase (BCK) complxed with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Machius, M, Chuang, J.L, Wynn, R.M, Tomchick, D.R, Chuang, D.T. | Deposit date: | 2001-08-22 | Release date: | 2001-10-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of Rat Bckd Kinase: Nucleotide-Induced Domain Communication in a Mitochondrial Protein Kinase. Proc.Natl.Acad.Sci.USA, 98, 2001
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1GKX
| Branched-chain alpha-ketoacid dehydrogenase kinase (BCK) | Descriptor: | CHLORIDE ION, [3-METHYL-2-OXOBUTANOATE DEHYDROGENASE [LIPOAMIDE]] KINASE | Authors: | Machius, M, Chuang, J.L, Wynn, R.M, Tomchick, D.R, Chuang, D.T. | Deposit date: | 2001-08-21 | Release date: | 2001-10-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of Rat Bckd Kinase: Nucleotide-Induced Domain Communication in a Mitochondrial Protein Kinase. Proc.Natl.Acad.Sci.USA, 98, 2001
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1GJV
| Branched-chain alpha-ketoacid dehydrogenase kinase (BCK) complxed with ATP-gamma-S | Descriptor: | CHLORIDE ION, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ... | Authors: | Machius, M, Chuang, J.L, Wynn, M.R, Tomchick, D.R, Chuang, D.T. | Deposit date: | 2001-08-03 | Release date: | 2001-10-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of Rat Bckd Kinase: Nucleotide-Induced Domain Communication in a Mitochondrial Protein Kinase. Proc.Natl.Acad.Sci.USA, 98, 2001
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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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4R39
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4R3A
| Erythrobacter litoralis EL346 blue-light activated histidine kinase | Descriptor: | Blue-light-activated histidine kinase 2, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Tomchick, D.R, Rivera-Cancel, G, Gardner, K.H. | Deposit date: | 2014-08-14 | Release date: | 2014-12-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | Full-length structure of a monomeric histidine kinase reveals basis for sensory regulation. Proc.Natl.Acad.Sci.USA, 111, 2014
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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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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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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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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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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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8ZM1
| Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 6 | Descriptor: | (5~{R})-5-propan-2-ylindeno[1,2-b]pyridin-5-ol, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | Authors: | Akai, S, Orita, T, Nomura, A, Adachi, T. | Deposit date: | 2024-05-22 | Release date: | 2024-06-19 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase. Bioorg.Med.Chem.Lett., 109, 2024
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6LIL
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8ZM2
| Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 16 | Descriptor: | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, methyl (9~{R})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate | Authors: | Akai, S, Orita, T, Nomura, A, Adachi, T. | Deposit date: | 2024-05-22 | Release date: | 2024-06-19 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase. Bioorg.Med.Chem.Lett., 109, 2024
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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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