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4V25
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BU of 4v25 by Molmil
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
4V26
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BU of 4v26 by Molmil
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
1MU5
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BU of 1mu5 by Molmil
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
1MX0
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BU of 1mx0 by Molmil
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
1GKZ
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BU of 1gkz by Molmil
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
1GKX
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BU of 1gkx by Molmil
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
1GJV
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BU of 1gjv by Molmil
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
7VBU
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BU of 7vbu by Molmil
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
7VBX
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BU of 7vbx by Molmil
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
7VBV
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BU of 7vbv by Molmil
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
4XIV
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BU of 4xiv by Molmil
Kinase and Dimerization (P3P4) of the Thermotoga maritima CheA kinase
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Chemotaxis protein CheA, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER
Authors:Greenswag, A.R, Crane, B.R.
Deposit date:2015-01-07
Release date:2015-11-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3 Å)
Cite:Conformational Transitions that Enable Histidine Kinase Autophosphorylation and Receptor Array Integration.
J.Mol.Biol., 427, 2015
4R39
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BU of 4r39 by Molmil
Histidine kinase domain from 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:2024-02-28
Method:X-RAY DIFFRACTION (2.603 Å)
Cite:Full-length structure of a monomeric histidine kinase reveals basis for sensory regulation.
Proc.Natl.Acad.Sci.USA, 111, 2014
4R3A
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BU of 4r3a by Molmil
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
2Q8H
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BU of 2q8h by Molmil
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
2Q8G
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BU of 2q8g by Molmil
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
2Q2E
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BU of 2q2e by Molmil
Crystal structure of the topoisomerase VI holoenzyme from Methanosarcina mazei
Descriptor: Type 2 DNA topoisomerase 6 subunit B, Type II DNA topoisomerase VI subunit A
Authors:Corbett, K.D, Benedetti, P, Berger, J.M.
Deposit date:2007-05-28
Release date:2007-07-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (4 Å)
Cite:Holoenzyme assembly and ATP-mediated conformational dynamics of topoisomerase VI
Nat.Struct.Mol.Biol., 14, 2007
2Q8F
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BU of 2q8f by Molmil
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
5J71
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BU of 5j71 by Molmil
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
5M4N
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BU of 5m4n by Molmil
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
5IUM
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BU of 5ium by Molmil
Crystal structure of phosphorylated DesKC
Descriptor: GLYCEROL, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ...
Authors:Trajtenberg, F, Buschiazzo, A.
Deposit date:2016-03-18
Release date:2016-12-21
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.162 Å)
Cite:Regulation of signaling directionality revealed by 3D snapshots of a kinase:regulator complex in action.
Elife, 5, 2016
5M4K
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BU of 5m4k by Molmil
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
5M4M
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BU of 5m4m by Molmil
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
2HKJ
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BU of 2hkj by Molmil
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
5J6A
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BU of 5j6a by Molmil
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
1US7
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BU of 1us7 by Molmil
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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