4N1Q
 
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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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1UZ2
 | | The Cys121Ser Mutant of Beta-Lactoglobulin | | Descriptor: | BETA-LACTOGLOBULIN | | Authors: | McNae, I, Jayat, D, Haertle, T, Holt, C, Sawyer, L. | | Deposit date: | 2004-03-03 | | Release date: | 2004-05-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A recombinant C121S mutant of bovine beta-lactoglobulin is more susceptible to peptic digestion and to denaturation by reducing agents and heating.
Biochemistry, 43, 2004
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1T3P
 | | Half-sandwich arene ruthenium(II)-enzyme complex | | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | | Authors: | McNae, I.W, Fishburne, K, Habtemariam, A, Hunter, T.M, Melchart, M, Wang, F, Walkinshaw, M.D, Sadler, P.J. | | Deposit date: | 2004-04-27 | | Release date: | 2005-07-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Half-sandwich arene ruthenium(II)-enzyme complex
CHEM.COMMUN.(CAMB.), 16, 2004
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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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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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6GG3
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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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Configurations of nickel-cyclam antiviral complexes and protein recognition.
Chemistry, 13, 2007
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6GG5
 | | Crystal structure of M2 PYK in complex with Tryptophan. | | Descriptor: | PHOSPHATE ION, POTASSIUM ION, Pyruvate kinase PKM, ... | | Authors: | McNae, I.W, Yuan, M, Walkinshaw, M.D. | | Deposit date: | 2018-05-02 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | An allostatic mechanism for M2 pyruvate kinase as an amino-acid sensor.
Biochem. J., 475, 2018
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6GG6
 | | Crystal structure of M2 PYK in complex with Serine. | | Descriptor: | MAGNESIUM ION, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | McNae, I.W, Yuan, M, Walkinshaw, M.D. | | Deposit date: | 2018-05-02 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | An allostatic mechanism for M2 pyruvate kinase as an amino-acid sensor.
Biochem. J., 475, 2018
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6GG4
 | | Crystal structure of M2 PYK in complex with Phenyalanine. | | Descriptor: | PHENYLALANINE, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | McNae, I.W, Yuan, M, Walkinshaw, M.D. | | Deposit date: | 2018-05-02 | | Release date: | 2018-05-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | An allostatic mechanism for M2 pyruvate kinase as an amino-acid sensor.
Biochem. J., 475, 2018
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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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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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4N1S
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4N1O
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4N1N
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4N1P
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4N1R
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4N1M
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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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5LUD
 | | Structure of Cyclophilin A in complex with 2,3-Diaminopyridine | | Descriptor: | Peptidyl-prolyl cis-trans isomerase, pyridine-2,3-diamine | | Authors: | McNae, I.W, Nowicki, M.W, Blackburn, E.A, Wear, M.A, Walkinshaw, M.D. | | Deposit date: | 2016-09-08 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Thermo-kinetic analysis space expansion for cyclophilin-ligand interactions - identification of a new nonpeptide inhibitor using BiacoreTM T200.
FEBS Open Bio, 7, 2017
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5OEZ
 | | Crystal structure of Leishmania major fructose-1,6-bisphosphatase in apo form. | | Descriptor: | FBP protein | | Authors: | Yuan, M, Vasquez-Valdivieso, M.G, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2017-07-10 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structures of Leishmania Fructose-1,6-Bisphosphatase Reveal Species-Specific Differences in the Mechanism of Allosteric Inhibition.
J. Mol. Biol., 429, 2017
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2QIJ
 | | Hepatitis B Capsid Protein with an N-terminal extension modelled into 8.9 A data. | | Descriptor: | Core antigen | | Authors: | Tan, W.S, McNae, I.W, Ho, K.L, Walkinshaw, M.D. | | Deposit date: | 2007-07-04 | | Release date: | 2007-12-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (8.9 Å) | | Cite: | Crystallization and X-ray analysis of the T = 4 particle of hepatitis B capsid protein with an N-terminal extension.
Acta Crystallogr.,Sect.F, 63, 2007
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