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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5ES3
 | | Co-crystal structure of LDH liganded with oxamate | | Descriptor: | L-lactate dehydrogenase A chain, OXAMIC ACID | | Authors: | Nowicki, M.W, Wear, M.A, McNae, I.W, Blackburn, E.A. | | Deposit date: | 2015-11-16 | | Release date: | 2016-01-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A Streamlined, Automated Protocol for the Production of Milligram Quantities of Untagged Recombinant Rat Lactate Dehydrogenase A Using AKTAxpressTM.
Plos One, 10, 2015
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3I2Z
 | | Structure of cold shock protein E from Salmonella typhimurium | | Descriptor: | RNA chaperone, negative regulator of cspA transcription | | Authors: | Morgan, H.P, McNae, I, Wear, M.A, Gallagher, M, Walkinshaw, M.D. | | Deposit date: | 2009-06-30 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystallization and X-ray structure of cold-shock protein E from Salmonella typhimurium
Acta Crystallogr.,Sect.F, 65, 2009
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2YNK
 | | Wzi, an Outer Membrane Protein Involved in Group 1 Capsule Assembly in Escherichia coli, is a Carbohydrate Binding Beta-Barrel | | Descriptor: | DODECANE, HEXANE, N-OCTANE, ... | | Authors: | Bushell, S.R, Mainprize, I.L, Wear, M.A, Lou, H, Kong, L, Davis, B, Bayley, H, Whitfield, C, Naismith, J.H. | | Deposit date: | 2012-10-16 | | Release date: | 2013-05-15 | | Last modified: | 2013-05-29 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Wzi is an Outer Membrane Lectin that Underpins Group 1 Capsule Assembly in Escherichia Coli.
Structure, 21, 2013
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3SRF
 | | Human M1 pyruvate kinase | | Descriptor: | GLYCEROL, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Morgan, H.P, O'Reilly, F, Palmer, R, McNae, I.W, Nowicki, M.W, Wear, M.A, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2011-07-07 | | Release date: | 2012-08-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.845 Å) | | Cite: | Allosetric regulation of M2 pyruvate kinase.
To be Published
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3SRH
 | | Human M2 pyruvate kinase | | Descriptor: | PHOSPHATE ION, Pyruvate kinase isozymes M1/M2 | | Authors: | Morgan, H.P, O'Reilly, F, Palmer, R, McNae, I.W, Nowicki, M.W, Wear, M.A, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2011-07-07 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Allosetric regulation of M2 pyruvate kinase.
To be Published
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3SRD
 | | Human M2 pyruvate kinase in complex with fructose 1-6 bisphosphate and Oxalate. | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Morgan, H.P, O'Reilly, F, Palmer, R, McNae, I.W, Nowicki, M.W, Wear, M.A, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2011-07-07 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.902 Å) | | Cite: | Allosetric regulation of M2 pyruvate kinase.
To be Published
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3SRK
 | | A new class of suicide inhibitor blocks nucleotide binding to pyruvate kinase | | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, POTASSIUM ION, Pyruvate kinase, ... | | Authors: | Morgan, H.P, Walsh, M, Blackburn, E.A, Wear, M.A, Boxer, M, Shen, M, McNae, I.W, Michels, P.A.M, Auld, D.S, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2011-07-07 | | Release date: | 2012-07-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A new class of suicide inhibitor blocks nucleotide binding to pyruvate kinase
To be Published
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2IGW
 | | CYCLOPHILIN 3 complexed with DIPEPTIDE GLY-PRO | | Descriptor: | GLYCINE, PROLINE, Peptidyl-prolyl cis-trans isomerase 3 | | Authors: | Kan, D. | | Deposit date: | 2006-09-25 | | Release date: | 2007-08-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Experimental Determination of van der Waals Energies in a Biological System.
Angew.Chem.Int.Ed.Engl., 46, 2007
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2IGV
 | | CYCLOPHILIN 3 Complexed with DIPEPTIDE SER-PRO | | Descriptor: | PROLINE, Peptidyl-prolyl cis-trans isomerase 3, SERINE | | Authors: | Kan, D. | | Deposit date: | 2006-09-25 | | Release date: | 2007-08-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Experimental Determination of van der Waals Energies in a Biological System.
Angew.Chem.Int.Ed.Engl., 46, 2007
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4FXF
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4FXJ
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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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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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4N1Q
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4N1N
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4N1P
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4N1S
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4N1O
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4N1R
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4N1M
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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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6GJJ
 | | Cyclophilin A complexed with tri-vector ligand 2. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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