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8HX1	Focused cryo-EM map of MsDps2 from MsDps2-DNA complex of Mycobacterium smegmatis Descriptor: Putative starvation-induced DNA protecting protein/Ferritin and Dps Authors: Dutta, S, Garg, P. Deposit date: 2023-01-03 Release date: 2024-07-10 Method: ELECTRON MICROSCOPY (3.29 Å) Cite: Focused cryo-EM map of MsDps2 from MsDps2-DNA complex of Mycobacterium smegmatis To Be Published
8HX0	Cryo-EM structure of MsDps2 from Mycobacterium smegmatis Descriptor: Putative starvation-induced DNA protecting protein/Ferritin and Dps Authors: Garg, P, Dutta, S. Deposit date: 2023-01-03 Release date: 2024-07-10 Method: ELECTRON MICROSCOPY (2.9 Å) Cite: Cryo-EM structure of MsDps2 from Mycobacterium smegmatis To Be Published
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
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
8BK7	Cryo-EM structure of beta-galactosidase at 3.3 A resolution plunged 5 ms after mixing with apoferritin Descriptor: Beta-galactosidase Authors: Torino, S, Dhurandhar, M, Efremov, R. Deposit date: 2022-11-08 Release date: 2023-08-09 Last modified: 2023-09-13 Method: ELECTRON MICROSCOPY (3.3 Å) Cite: Time-resolved cryo-EM using a combination of droplet microfluidics with on-demand jetting. Nat.Methods, 20, 2023
8BKG	Cryo-EM structure of beta-galactosidase at 3.2 A resolution plunged 35 ms after mixing with apoferritin Descriptor: Beta-galactosidase Authors: Torino, S, Dhurandhar, M, Efremov, R. Deposit date: 2022-11-09 Release date: 2023-08-09 Last modified: 2023-09-13 Method: ELECTRON MICROSCOPY (3.2 Å) Cite: Time-resolved cryo-EM using a combination of droplet microfluidics with on-demand jetting. Nat.Methods, 20, 2023
8BK8	Cryo-EM structure of beta-galactosidase at 2.9 A resolution plunged 205 ms after mixing with apoferritin Descriptor: Beta-galactosidase Authors: Torino, S, Dhurandhar, M, Efremov, R. Deposit date: 2022-11-08 Release date: 2023-08-09 Last modified: 2023-09-13 Method: ELECTRON MICROSCOPY (2.9 Å) Cite: Time-resolved cryo-EM using a combination of droplet microfluidics with on-demand jetting. Nat.Methods, 20, 2023
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
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
3HJP	The crystal structure of Bcp4 from Sulfolobus Solfataricus Descriptor: CHLORIDE ION, Peroxiredoxin, bacterioferritin comigratory protein homolog (Bcp-4) Authors: D'Ambrosio, K, De Simone, G. Deposit date: 2009-05-22 Release date: 2010-05-26 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.55 Å) Cite: Exploring the catalytic mechanism of the first dimeric Bcp: functional, structural and docking analysis To be Published
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
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
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
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
3DRN	The crystal structure of Bcp1 from Sulfolobus Sulfataricus Descriptor: CITRIC ACID, GLYCEROL, Peroxiredoxin, ... Authors: D'Ambrosio, K, De Simone, G. Deposit date: 2008-07-11 Release date: 2009-04-14 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Insights into the catalytic mechanism of the Bcp family: functional and structural analysis of Bcp1 from Sulfolobus solfataricus Proteins, 76, 2009
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
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
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
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
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
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
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	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	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
6TMP	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 (2.076 Å) Cite: Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Commun Chem, 2020

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