8E1U
 
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8ELL
 | | Apo human biliverdin reductase beta (cryogenic) | | Descriptor: | Flavin reductase (NADPH), SODIUM ION | | Authors: | McLeod, M.J, Eisenmesser, E.Z, Lee, E, Thorne, R.E. | | Deposit date: | 2022-09-26 | | Release date: | 2023-09-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Identifying structural and dynamic changes during the Biliverdin Reductase B catalytic cycle.
Front Mol Biosci, 10, 2023
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8ELM
 | | Apo human biliverdin reductase beta (293K) | | Descriptor: | Flavin reductase (NADPH), SODIUM ION | | Authors: | McLeod, M.J, Eisenmesser, E.Z, Lee, E, Thorne, R.E. | | Deposit date: | 2022-09-26 | | Release date: | 2023-09-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Identifying structural and dynamic changes during the Biliverdin Reductase B catalytic cycle.
Front Mol Biosci, 10, 2023
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6P5O
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8SBR
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8SG6
 | | SARS-CoV-2 Main Protease (Mpro) H163A Mutant Reduced with 20mM TCEP | | Descriptor: | 3C-like proteinase nsp5, GLYCEROL | | Authors: | Tran, N, McLeod, M.J, Barwell, S, Kalyaanamoorthy, S, Ganesan, A, Holyoak, T. | | Deposit date: | 2023-04-11 | | Release date: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.
Nat Commun, 14, 2023
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4YWD
 | | Structure of rat cytosolic pepck in complex with 2,3-Pyridine dicarboxylic acid | | Descriptor: | MANGANESE (II) ION, Phosphoenolpyruvate carboxykinase, cytosolic [GTP], ... | | Authors: | Balan, M.D, Johnson, T.A, Mcleod, M.J, Lotosky, W.R, Holyoak, T. | | Deposit date: | 2015-03-20 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Inhibition and Allosteric Regulation of Monomeric Phosphoenolpyruvate Carboxykinase by 3-Mercaptopicolinic Acid.
Biochemistry, 54, 2015
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4YW8
 | | Structure of rat cytosolic pepck in complex with 3-mercaptopicolinic acid | | Descriptor: | 1,2-ETHANEDIOL, 3-sulfanylpyridine-2-carboxylic acid, MANGANESE (II) ION, ... | | Authors: | Balan, M.D, Johnson, T.A, Mcleod, M.J, Lotosky, W.R, Holyoak, T. | | Deposit date: | 2015-03-20 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Inhibition and Allosteric Regulation of Monomeric Phosphoenolpyruvate Carboxykinase by 3-Mercaptopicolinic Acid.
Biochemistry, 54, 2015
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4YW9
 | | Structure of rat cytosolic pepck in complex with 3-mercaptopicolinic acid and GTP | | Descriptor: | 3-sulfanylpyridine-2-carboxylic acid, GUANOSINE-5'-TRIPHOSPHATE, MANGANESE (II) ION, ... | | Authors: | Balan, M.D, Johnson, T.A, Mcleod, M.J, Lotosky, W.R, Holyoak, T. | | Deposit date: | 2015-03-20 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Inhibition and Allosteric Regulation of Monomeric Phosphoenolpyruvate Carboxykinase by 3-Mercaptopicolinic Acid.
Biochemistry, 54, 2015
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4YWB
 | | Structure of rat cytosolic pepck in complex with 3-mercaptopicolinic acid and oxalic acid | | Descriptor: | 3-sulfanylpyridine-2-carboxylic acid, CHLORIDE ION, MANGANESE (II) ION, ... | | Authors: | Balan, M.D, Johnson, T.A, Lotosky, W.R, Mcleod, M.J, Holyoak, T. | | Deposit date: | 2015-03-20 | | Release date: | 2015-09-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Inhibition and Allosteric Regulation of Monomeric Phosphoenolpyruvate Carboxykinase by 3-Mercaptopicolinic Acid.
Biochemistry, 54, 2015
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7L36
 | | PEPCK steady-state structure with Mn and GTP | | Descriptor: | CHLORIDE ION, GUANOSINE-5'-TRIPHOSPHATE, MANGANESE (II) ION, ... | | Authors: | Clinger, J.A, Moreau, D.W, McLeod, M.J, Holyoak, T, Thorne, R.E. | | Deposit date: | 2020-12-17 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Millisecond mix-and-quench crystallography (MMQX) enables time-resolved studies of PEPCK with remote data collection.
Iucrj, 8, 2021
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7L3V
 | | PEPCK MMQX structure 120ms post-mixing with oxaloacetic acid | | Descriptor: | CARBON DIOXIDE, GUANOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, ... | | Authors: | Clinger, J.A, Moreau, D.W, McLeod, M.J, Holyoak, T, Thorne, R.E. | | Deposit date: | 2020-12-18 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Millisecond mix-and-quench crystallography (MMQX) enables time-resolved studies of PEPCK with remote data collection.
Iucrj, 8, 2021
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7L3M
 | | PEPCK MMQX structure 40ms post-mixing with oxaloacetic acid | | Descriptor: | CARBON DIOXIDE, GUANOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, ... | | Authors: | Clinger, J.A, Moreau, D.W, McLeod, M.J, Holyoak, T, Thorne, R.E. | | Deposit date: | 2020-12-18 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Millisecond mix-and-quench crystallography (MMQX) enables time-resolved studies of PEPCK with remote data collection.
Iucrj, 8, 2021
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8FV6
 | | E coli. CTP synthase in complex with dF-dCTP | | Descriptor: | 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate), CTP synthase, MALONIC ACID, ... | | Authors: | Holyoak, T, McLeod, M.J, Tran, N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A metal-dependent conformational change provides a structural basis for the inhibition of CTP synthase by gemcitabine-5'-triphosphate.
Protein Sci., 32, 2023
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8FV8
 | | E coli. CTP synthase in complex with dF-dCTP + ADP | | Descriptor: | 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate), ADENOSINE-5'-DIPHOSPHATE, CTP synthase, ... | | Authors: | Holyoak, T, McLeod, M.J, Tran, N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-05-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | A metal-dependent conformational change provides a structural basis for the inhibition of CTP synthase by gemcitabine-5'-triphosphate.
Protein Sci., 32, 2023
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8FVD
 | | E coli. CTP synthase in complex with dF-dCTP (potassium malonate + 100 mM MgCl2) | | Descriptor: | 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate), CTP synthase, MAGNESIUM ION, ... | | Authors: | Holyoak, T, McLeod, M.J, Tran, N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-05-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | A metal-dependent conformational change provides a structural basis for the inhibition of CTP synthase by gemcitabine-5'-triphosphate.
Protein Sci., 32, 2023
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8FVA
 | | E coli. CTP synthase in complex with F-araCTP | | Descriptor: | 4-amino-1-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one, CTP synthase, MALONIC ACID, ... | | Authors: | Holyoak, T, McLeod, M.J, Tran, N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-05-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A metal-dependent conformational change provides a structural basis for the inhibition of CTP synthase by gemcitabine-5'-triphosphate.
Protein Sci., 32, 2023
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8FV9
 | | E coli. CTP synthase in complex with F-dCTP | | Descriptor: | 2'-deoxy-2'-fluorocytidine 5'-(tetrahydrogen triphosphate), CTP synthase, MALONIC ACID | | Authors: | Holyoak, T, McLeod, M.J, Tran, N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-05-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.991 Å) | | Cite: | A metal-dependent conformational change provides a structural basis for the inhibition of CTP synthase by gemcitabine-5'-triphosphate.
Protein Sci., 32, 2023
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8FVB
 | | E coli. CTP synthase in complex with CTP | | Descriptor: | CTP synthase, CYTIDINE-5'-TRIPHOSPHATE, MALONIC ACID | | Authors: | Holyoak, T, McLeod, M.J, Tran, N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-05-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | A metal-dependent conformational change provides a structural basis for the inhibition of CTP synthase by gemcitabine-5'-triphosphate.
Protein Sci., 32, 2023
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8FVE
 | | E coli. CTP synthase in complex with CTP (potassium malonate + 100 mM MgCl2) | | Descriptor: | CTP synthase, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Holyoak, T, McLeod, M.J, Tran, N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A metal-dependent conformational change provides a structural basis for the inhibition of CTP synthase by gemcitabine-5'-triphosphate.
Protein Sci., 32, 2023
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8FVC
 | | E coli. CTP synthase in complex with dF-dCTP (potassium malonate + 5 mM MgCl2) | | Descriptor: | 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate), CTP synthase, MALONIC ACID | | Authors: | Holyoak, T, McLeod, M.J, Tran, N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.281 Å) | | Cite: | A metal-dependent conformational change provides a structural basis for the inhibition of CTP synthase by gemcitabine-5'-triphosphate.
Protein Sci., 32, 2023
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8FV7
 | | E coli. CTP synthase in complex with dF-dCTP + ATP | | Descriptor: | 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate), ADENOSINE-5'-TRIPHOSPHATE, CTP synthase, ... | | Authors: | Holyoak, T, McLeod, M.J, Tran, N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-05-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | A metal-dependent conformational change provides a structural basis for the inhibition of CTP synthase by gemcitabine-5'-triphosphate.
Protein Sci., 32, 2023
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8DDL
 | | SARS-CoV-2 Main Protease (Mpro) H163A Mutant Apo Structure | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ORF1a polyprotein, ... | | Authors: | Tran, N, McLeod, M.J, Kalyaanamoorthy, S, Ganesan, A, Holyoak, T. | | Deposit date: | 2022-06-18 | | Release date: | 2023-06-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.
Nat Commun, 14, 2023
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8DD6
 | | SARS-CoV-2 Main Protease (Mpro) H163A Mutant in Complex with GC376 | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, DIMETHYL SULFOXIDE, ORF1a polyprotein | | Authors: | Tran, N, McLeod, M.J, Kalyaanamoorthy, S, Ganesan, A, Holyoak, T. | | Deposit date: | 2022-06-17 | | Release date: | 2023-09-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.
Nat Commun, 14, 2023
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