5IDM
| Bifunctional histidine kinase CckA (domain, CA) in complex with c-di-GMP and AMPPNP/Mg2+ | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Cell cycle histidine kinase CckA, MAGNESIUM ION, ... | Authors: | Dubey, B.N, Schirmer, T. | Deposit date: | 2016-02-24 | Release date: | 2016-10-05 | Last modified: | 2022-09-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Cyclic di-GMP mediates a histidine kinase/phosphatase switch by noncovalent domain cross-linking. Sci Adv, 2, 2016
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5IDJ
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5IUJ
| Crystal structure of the DesK-DesR complex in the phosphotransfer state with low Mg2+ (20 mM) | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, POTASSIUM ION, ... | Authors: | Trajtenberg, F, Imelio, J.A, Larrieux, N, Buschiazzo, A. | Deposit date: | 2016-03-18 | Release date: | 2016-12-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Regulation of signaling directionality revealed by 3D snapshots of a kinase:regulator complex in action. Elife, 5, 2016
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5IUL
| Crystal structure of the DesK-DesR complex in the phosphotransfer state with high Mg2+ (150 mM) and BeF3 | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, POTASSIUM ION, ... | Authors: | Trajtenberg, F, Imelio, J.A, Larrieux, N, Buschiazzo, A. | Deposit date: | 2016-03-18 | Release date: | 2016-12-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.153 Å) | Cite: | Regulation of signaling directionality revealed by 3D snapshots of a kinase:regulator complex in action. Elife, 5, 2016
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5IUK
| Crystal structure of the DesK-DesR complex in the phosphotransfer state with high Mg2+ (150 mM) | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, POTASSIUM ION, ... | Authors: | Trajtenberg, F, Imelio, J.A, Larrieux, N, Buschiazzo, A. | Deposit date: | 2016-03-18 | Release date: | 2016-12-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Regulation of signaling directionality revealed by 3D snapshots of a kinase:regulator complex in action. Elife, 5, 2016
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5IUM
| 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
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5J6A
| 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
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5J71
| 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
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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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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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5MMP
| E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)-isoquinolin-3-yl]-urea | Descriptor: | 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea, DNA gyrase subunit B | Authors: | Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G. | Deposit date: | 2016-12-12 | Release date: | 2017-04-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem., 60, 2017
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5MMN
| E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[8-methyl-5-(2-methyl-pyridin-4-yl)-isoquinolin-3-yl]-urea | Descriptor: | 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea, DNA gyrase subunit B | Authors: | Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G. | Deposit date: | 2016-12-12 | Release date: | 2017-04-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem., 60, 2017
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5MMO
| E. coli DNA Gyrase B 24 kDa ATPase domain in complex with [3-(3-ethyl-ureido)-5-(pyridin-4-yl)-isoquinolin-8-yl-methyl]-carbamic acid prop-2-ynyl ester | Descriptor: | DNA gyrase subunit B, PHOSPHATE ION, prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate | Authors: | Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G. | Deposit date: | 2016-12-12 | Release date: | 2017-04-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem., 60, 2017
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5LFK
| Crystal structure of CpxAHDC (hemiphosphorylated form) | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, SULFATE ION, ... | Authors: | Mechaly, A.E, Alzari, P.M. | Deposit date: | 2016-07-01 | Release date: | 2017-06-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.094 Å) | Cite: | Structural Coupling between Autokinase and Phosphotransferase Reactions in a Bacterial Histidine Kinase. Structure, 25, 2017
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5J5Q
| AMP-PNP-stabilized ATPase domain of topoisomerase IV from Streptococcus pneumoniae, complex type II | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*AP*TP*AP*TP*AP*TP*AP*TP*GP*C)-3'), DNA topoisomerase 4 subunit B, MAGNESIUM ION, ... | Authors: | Laponogov, I, Pan, X.-S, Skamrova, G, Umrekar, T, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2016-04-03 | Release date: | 2017-07-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Trapping of the transport-segment DNA by the ATPase domains of a type II topoisomerase. Nat Commun, 9, 2018
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5J5P
| AMP-PNP-stabilized ATPase domain of topoisomerase IV from Streptococcus pneumoniae, complex type I | Descriptor: | DNA (5'-D(*GP*CP*GP*CP*GP*C)-3'), DNA topoisomerase 4 subunit B, MAGNESIUM ION, ... | Authors: | Laponogov, I, Pan, X.-S, Skamrova, G, Umrekar, T, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2016-04-03 | Release date: | 2017-07-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Trapping of the transport-segment DNA by the ATPase domains of a type II topoisomerase. Nat Commun, 9, 2018
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6BLK
| Mycobacterial sensor histidine kinase MprB | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Signal transduction histidine-protein kinase/phosphatase mprB | Authors: | Li, J, Korotkova, N, Korotkov, K.V. | Deposit date: | 2017-11-10 | Release date: | 2017-11-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.552 Å) | Cite: | Mycobacterial sensor histidine kinase MprB to be published
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6AZR
| Crystal structure of the T264A HK853cp-BeF3-RR468 complex | Descriptor: | Chemotaxis regulator-transmits chemoreceptor signals to flagelllar motor components CheY, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Rose, J, Zhou, P. | Deposit date: | 2017-09-11 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.628 Å) | Cite: | A pH-gated conformational switch regulates the phosphatase activity of bifunctional HisKA-family histidine kinases. Nat Commun, 8, 2017
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5UHT
| Structure of the Thermotoga maritima HK853-BeF3-RR468 complex at pH 5.0 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Liu, Y, Rose, J, Jiang, L, Zhou, P. | Deposit date: | 2017-01-12 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | A pH-gated conformational switch regulates the phosphatase activity of bifunctional HisKA-family histidine kinases. Nat Commun, 8, 2017
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6MI6
| STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH AN ADP ANALOG | Descriptor: | 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine, ADENOSINE-5'-DIPHOSPHATE, Chemotaxis protein CheA, ... | Authors: | Crane, B.R, Muok, A.R, Chua, T.K, Le, H. | Deposit date: | 2018-09-19 | Release date: | 2018-12-05 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Nucleotide Spin Labeling for ESR Spectroscopy of ATP-Binding Proteins. Appl.Magn.Reson., 49, 2018
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5Z9E
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5Z9N
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5Z9F
| Bacterial GyrB ATPase domain in complex with a chemical fragment | Descriptor: | 1H-benzimidazol-2-amine, 2-hydroxybenzonitrile, DNA gyrase subunit B, ... | Authors: | Huang, X, Zhou, H. | Deposit date: | 2018-02-03 | Release date: | 2018-12-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Identification of an auxiliary druggable pocket in the DNA gyrase ATPase domain using fragment probes Medchemcomm, 9, 2018
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