6QU5
| Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb12 | Descriptor: | 1-[(3,4-dichlorophenyl)methyl]imidazole, ATP-dependent 6-phosphofructokinase, CITRIC ACID, ... | Authors: | McNae, I.W, Dornan, J, Walkinshaw, M.D. | Deposit date: | 2019-02-26 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice. Nat Commun, 12, 2021
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6QU3
| Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb360 | Descriptor: | 1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one, ATP-dependent 6-phosphofructokinase, CITRIC ACID, ... | Authors: | McNae, I.W, Dornan, J, Walkinshaw, M.D. | Deposit date: | 2019-02-26 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice. Nat Commun, 12, 2021
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6QU4
| Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb405 | Descriptor: | 1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one, ATP-dependent 6-phosphofructokinase, CITRIC ACID, ... | Authors: | McNae, I.W, Dornan, J, Walkinshaw, M.D. | Deposit date: | 2019-02-26 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice. Nat Commun, 12, 2021
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6SY7
| Structure of Trypanosome Brucei Phosphofructokinase in complex with AMP. | Descriptor: | ADENOSINE MONOPHOSPHATE, ATP-dependent 6-phosphofructokinase, BENZENE, ... | Authors: | McNae, I.W, Vasquez-Valdivieso, M.G, Walkinshaw, M.D. | Deposit date: | 2019-09-27 | Release date: | 2019-12-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Kinetic and structural studies of Trypanosoma and Leishmania phosphofructokinases show evolutionary divergence and identify AMP as a switch regulating glycolysis versus gluconeogenesis. Febs J., 287, 2020
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2F7T
| Crystal structure of the catalytic domain of Mos1 mariner transposase | Descriptor: | MAGNESIUM ION, Mos1 transposase | Authors: | Richardson, J.M, Dawson, A, Taylor, P, Finnegan, D.J, Walkinshaw, M.D. | Deposit date: | 2005-12-01 | Release date: | 2006-03-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Mechanism of Mos1 transposition: insights from structural analysis Embo J., 25, 2006
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3C2I
| The Crystal Structure of Methyl-CpG Binding Domain of Human MeCP2 in Complex with a Methylated DNA Sequence from BDNF | Descriptor: | DNA (5'-D(*DAP*DTP*DAP*DGP*DAP*DAP*DGP*DAP*DAP*DTP*DTP*DCP*(5CM)P*DGP*DTP*DTP*DCP*DCP*DAP*DG)-3'), DNA (5'-D(*DTP*DCP*DTP*DGP*DGP*DAP*DAP*(5CM)P*DGP*DGP*DAP*DAP*DTP*DTP*DCP*DTP*DTP*DCP*DTP*DA)-3'), Methyl-CpG-binding protein 2 | Authors: | Ho, K.L, McNae, I.W, Schmiedeberg, L, Klose, R.J, Bird, A.P, Walkinshaw, M.D. | Deposit date: | 2008-01-25 | Release date: | 2008-05-13 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | MeCP2 binding to DNA depends upon hydration at methyl-CpG Mol.Cell, 29, 2008
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2H9J
| Structure of Hen egg white lysozyme soaked with Ni2-Xylylbicyclam | Descriptor: | 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE]NI(II), CHLORIDE ION, Lysozyme C, ... | Authors: | McNae, I.W, Hunter, T.M, Sadler, P.J, Walkinshaw, M.D. | Deposit date: | 2006-06-10 | Release date: | 2007-04-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Configurations of nickel-cyclam antiviral complexes and protein recognition. Chemistry, 13, 2007
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2H9K
| Structure of Hen egg white lysozyme soaked with Ni-cyclam | Descriptor: | CHLORIDE ION, Lysozyme C, NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE), ... | Authors: | McNae, I.W, Hunter, T.M, Sadler, P.J, Walkinshaw, M.D. | Deposit date: | 2006-06-10 | Release date: | 2007-04-10 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Configurations of nickel-cyclam antiviral complexes and protein recognition. Chemistry, 13, 2007
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2HIG
| Crystal Structure of Phosphofructokinase apoenzyme from Trypanosoma brucei. | Descriptor: | 6-phospho-1-fructokinase, SODIUM ION | Authors: | Martinez-Oyanedel, J, McNae, I.W, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2006-06-29 | Release date: | 2007-02-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The First Crystal Structure of Phosphofructokinase from a Eukaryote: Trypanosoma brucei. J.Mol.Biol., 366, 2007
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4HYV
| Pyruvate kinase (PYK) from Trypanosoma brucei in the presence of Magnesium, PEP and F26BP | Descriptor: | 2,6-di-O-phosphono-beta-D-fructofuranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Zhong, W, Morgan, H.P, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2012-11-14 | Release date: | 2013-09-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | `In crystallo' substrate binding triggers major domain movements and reveals magnesium as a co-activator of Trypanosoma brucei pyruvate kinase. Acta Crystallogr.,Sect.D, 69, 2013
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4HYW
| Pyruvate kinase (PYK) from Trypanosoma brucei in the presence of Magnesium and F26BP | Descriptor: | 2,6-di-O-phosphono-beta-D-fructofuranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Zhong, W, Morgan, H.P, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2012-11-14 | Release date: | 2013-09-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | `In crystallo' substrate binding triggers major domain movements and reveals magnesium as a co-activator of Trypanosoma brucei pyruvate kinase. Acta Crystallogr.,Sect.D, 69, 2013
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3E0W
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3E0V
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3EFR
| Biotin protein ligase R40G mutant from Aquifex aeolicus in complex with biotin | Descriptor: | BIOTIN, Biotin [acetyl-CoA-carboxylase] ligase, SULFATE ION | Authors: | Tron, C.M, McNae, I.W, Walkinshaw, M.D, Baxter, R.L, Campopiano, D.J. | Deposit date: | 2008-09-10 | Release date: | 2009-06-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural and functional studies of the biotin protein ligase from Aquifex aeolicus reveal a critical role for a conserved residue in target specificity. J.Mol.Biol., 387, 2009
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3EFS
| Biotin protein ligase from Aquifex aeolicus in complex with biotin and ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, BIOTIN, Biotin [acetyl-CoA-carboxylase] ligase, ... | Authors: | Tron, C.M, McNae, I.W, Walkinshaw, M.D, Baxter, R.L, Campopiano, D.J. | Deposit date: | 2008-09-10 | Release date: | 2009-06-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and functional studies of the biotin protein ligase from Aquifex aeolicus reveal a critical role for a conserved residue in target specificity. J.Mol.Biol., 387, 2009
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3FJP
| Apo structure of Biotin protein ligase from Aquifex aeolicus | Descriptor: | Biotin [acetyl-CoA-carboxylase] ligase, SULFATE ION | Authors: | McNae, I.W, Tron, C.M, Baxter, R.L, Walkinshaw, M.D, Campopiano, D.J. | Deposit date: | 2008-12-15 | Release date: | 2009-06-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and functional studies of the biotin protein ligase from Aquifex aeolicus reveal a critical role for a conserved residue in target specificity. J.Mol.Biol., 387, 2009
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4KCT
| Pyruvate kinase (PYK) from Trypanosoma brucei soaked with Oxaloacetate | Descriptor: | 2,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, MAGNESIUM ION, ... | Authors: | Zhong, W, Morgan, H.P, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2013-04-24 | Release date: | 2014-01-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Pyruvate kinases have an intrinsic and conserved decarboxylase activity. Biochem.J., 458, 2014
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4KCV
| Pyruvate kinase (PYK) from Trypanosoma brucei soaked with 2-oxoglutaric acid | Descriptor: | 2,6-di-O-phosphono-beta-D-fructofuranose, 2-OXOGLUTARIC ACID, GLYCEROL, ... | Authors: | Zhong, W, Morgan, H.P, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2013-04-24 | Release date: | 2014-01-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Pyruvate kinases have an intrinsic and conserved decarboxylase activity. Biochem.J., 458, 2014
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4KCU
| Pyruvate kinase (PYK) from Trypanosoma brucei soaked with D-Malate | Descriptor: | 2,6-di-O-phosphono-beta-D-fructofuranose, D-MALATE, MAGNESIUM ION, ... | Authors: | Zhong, W, Morgan, H.P, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2013-04-24 | Release date: | 2014-01-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Pyruvate kinases have an intrinsic and conserved decarboxylase activity. Biochem.J., 458, 2014
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3F5M
| Crystal Structure of ATP-Bound Phosphofructokinase from Trypanosoma brucei | Descriptor: | 6-phospho-1-fructokinase (ATP-dependent phosphofructokinase), ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ... | Authors: | McNae, I.W, Martinez-Oyanedel, J, Keillor, J.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2008-11-04 | Release date: | 2008-11-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The crystal structure of ATP-bound phosphofructokinase from Trypanosoma brucei reveals conformational transitions different from those of other phosphofructokinases. J.Mol.Biol., 385, 2009
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4KRZ
| Apo crystal structure of pyruvate kinase (PYK) from Trypanosoma cruzi | Descriptor: | GLYCEROL, POTASSIUM ION, Pyruvate kinase | Authors: | Zhong, W, Morgan, H.P, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2013-05-17 | Release date: | 2014-11-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of pyruvate kinases display evolutionarily divergent allosteric strategies. R Soc Open Sci, 1, 2014
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4KCW
| Pyruvate kinase (PYK) from Trypanosoma brucei soaked with oxalate | Descriptor: | 2,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, MAGNESIUM ION, ... | Authors: | Zhong, W, Morgan, H.P, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2013-04-24 | Release date: | 2014-01-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Pyruvate kinases have an intrinsic and conserved decarboxylase activity. Biochem.J., 458, 2014
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1CYN
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1DYW
| Biochemical and structural characterization of a divergent loop cyclophilin from Caenorhabditis elegans | Descriptor: | CYCLOPHILIN 3 | Authors: | Dornan, J, Page, A.P, Taylor, P, Wu, S.Y, Winter, A.D, Husi, H, Walkinshaw, M.D. | Deposit date: | 2000-02-10 | Release date: | 2000-06-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Biochemical and Structural Characterization of a Divergent Loop Cyclophilin from Caenorhabditis Elegans J.Biol.Chem., 274, 1999
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3PJ8
| Structure of CDK2 in complex with a Pyrazolo[4,3-d]pyrimidine Bioisostere of Roscovitine. | Descriptor: | (2R)-2-{[7-(benzylamino)-3-(propan-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino}butan-1-ol, Cell division protein kinase 2 | Authors: | McNae, I.W, Jorda, R, Havlicek, L, Strnad, M, Voller, J, Walkinshaw, M.D, Krystof, V. | Deposit date: | 2010-11-09 | Release date: | 2011-04-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Pyrazolo[4,3-d]pyrimidine Bioisostere of Roscovitine: Evaluation of a Novel Selective Inhibitor of Cyclin-Dependent Kinases with Antiproliferative Activity. J.Med.Chem., 54, 2011
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