4V25
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4v25 by Molmil](/molmil-images/mine/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
|
|
8ZM1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8zm1 by Molmil](/molmil-images/mine/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
|
|
3EHH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ehh by Molmil](/molmil-images/mine/3ehh) | |
3EHF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ehf by Molmil](/molmil-images/mine/3ehf) | |
4V26
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4v26 by Molmil](/molmil-images/mine/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
|
|
1US7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1us7 by Molmil](/molmil-images/mine/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
|
|
1MU5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1mu5 by Molmil](/molmil-images/mine/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
|
|
1MX0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1mx0 by Molmil](/molmil-images/mine/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
|
|
7VBU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vbu by Molmil](/molmil-images/mine/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
|
|
7VBX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vbx by Molmil](/molmil-images/mine/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
|
|
7VBV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vbv by Molmil](/molmil-images/mine/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
|
|
1L0O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1l0o by Molmil](/molmil-images/mine/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
|
|
2Q8H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2q8h by Molmil](/molmil-images/mine/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
|
|
2Q8F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2q8f by Molmil](/molmil-images/mine/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
|
|
2Q8G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2q8g by Molmil](/molmil-images/mine/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
|
|
2Q2E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2q2e by Molmil](/molmil-images/mine/2q2e) | |
2HKJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hkj by Molmil](/molmil-images/mine/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
|
|
2E0A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2e0a by Molmil](/molmil-images/mine/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
|
|
6SWK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6swk by Molmil](/molmil-images/mine/6swk) | The kinase domain of GanS, a histidine kinase from Geobacillus stearothermophilus | Descriptor: | Histidine kinase | Authors: | Lansky, S, Shiradsky, M, Lavid, N, Shoham, Y, Shoham, G. | Deposit date: | 2019-09-22 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.742 Å) | Cite: | The kinase domain of GanS, a histidine kinase from Geobacillus stearothermophilus To Be Published
|
|
6TN0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tn0 by Molmil](/molmil-images/mine/6tn0) | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | Descriptor: | 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 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 (1.905 Å) | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Commun Chem, 2020
|
|
3GIG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3gig by Molmil](/molmil-images/mine/3gig) | Crystal structure of phosphorylated DesKC in complex with AMP-PCP | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Sensor histidine kinase desK | Authors: | Trajtenberg, F, Albanesi, D, Alzari, P.M, Buschiazzo, A, de Mendoza, D. | Deposit date: | 2009-03-05 | Release date: | 2009-09-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.502 Å) | Cite: | Structural plasticity and catalysis regulation of a thermosensor histidine kinase Proc.Natl.Acad.Sci.USA, 106, 2009
|
|
3GIF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3gif by Molmil](/molmil-images/mine/3gif) | Crystal structure of DesKC_H188E in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, Sensor histidine kinase desK | Authors: | Trajtenberg, F, Albanesi, D, Alzari, P.M, Buschiazzo, A, de Mendoza, D. | Deposit date: | 2009-03-05 | Release date: | 2009-09-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural plasticity and catalysis regulation of a thermosensor histidine kinase Proc.Natl.Acad.Sci.USA, 106, 2009
|
|
6TMQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tmq by Molmil](/molmil-images/mine/6tmq) | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | Descriptor: | DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{S})-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 (2.112 Å) | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Commun Chem, 2020
|
|
6TMZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tmz by Molmil](/molmil-images/mine/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
|
|
6TN2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tn2 by Molmil](/molmil-images/mine/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
|
|