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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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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5EHC
 | | Co-crystal structure of eIF4E with nucleotide mimetic inhibitor. | | Descriptor: | 3-[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-chlorophenyl)methyl]-6-oxidanylidene-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione, Eukaryotic translation initiation factor 4 gamma 1, Eukaryotic translation initiation factor 4E | | Authors: | Nowicki, M.W, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2015-10-28 | | Release date: | 2016-09-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.
Eur.J.Med.Chem., 124, 2016
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5EI3
 | | Co-crystal structure of eIF4E with nucleotide mimetic inhibitor. | | Descriptor: | Eukaryotic translation initiation factor 4 gamma, Eukaryotic translation initiation factor 4E, SULFATE ION, ... | | Authors: | Nowicki, M.W, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2015-10-29 | | Release date: | 2016-09-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.
Eur.J.Med.Chem., 124, 2016
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5EKV
 | | Co-crystal structure of eIF4E with nucleotide mimetic inhibitor. | | Descriptor: | 3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione, Eukaryotic translation initiation factor 4E, Eukaryotic translation initiation factor 4E-binding protein 1 | | Authors: | Nowicki, M.W, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2015-11-04 | | Release date: | 2016-09-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.61 Å) | | Cite: | Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.
Eur.J.Med.Chem., 124, 2016
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5EIR
 | | Co-crystal structure of eIF4E with nucleotide mimetic inhibitor. | | Descriptor: | Eukaryotic translation initiation factor 4 gamma 1, Eukaryotic translation initiation factor 4E, SULFATE ION, ... | | Authors: | Nowicki, M.W, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2015-10-30 | | Release date: | 2016-09-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.
Eur.J.Med.Chem., 124, 2016
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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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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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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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1E8K
 | | Cyclophilin 3 Complexed With Dipeptide Ala-Pro | | Descriptor: | ALANINE, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE 3, PROLINE | | Authors: | Wu, S.Y, Dornan, J, Kontopidis, G, Taylor, P, Walkinshaw, M.D. | | Deposit date: | 2000-09-25 | | Release date: | 2001-09-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The First Direct Determination of a Ligand Binding Constant in Protein Crystals
Angew.Chem.Int.Ed.Engl., 40, 2001
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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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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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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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1OKV
 | | Cyclin A binding groove inhibitor H-Arg-Arg-Leu-Ile-Phe-NH2 | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, H-ARG-ARG-LEU-ILE-PHE-NH2 | | Authors: | Kontopidis, G, Andrews, M, McInnes, C, Cowan, A, Powers, H, Innes, L, Plater, A, Griffiths, G, Paterson, D, Zheleva, D, Lane, D, Green, S, Walkinshaw, M, Fischer, P. | | Deposit date: | 2003-07-30 | | Release date: | 2003-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Insights Into Cyclin Groove Recognition. Complex Crystal Structures and Inhibitor Design Through Ligand Exchange
Structure, 11, 2003
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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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1CWF
 | | HUMAN CYCLOPHILIN A COMPLEXED WITH 2-VAL CYCLOSPORIN | | Descriptor: | CYCLOSPORIN D, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A | | Authors: | Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D. | | Deposit date: | 1998-04-30 | | Release date: | 1998-07-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A.
J.Mol.Biol., 283, 1998
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1E3B
 | | CYCLOPHILIN 3 FROM C.ELEGANS COMPLEXED WITH AUP(ET)3 | | Descriptor: | CYCLOPHILIN 3, GOLD ION, TRIETHYLPHOSPHANE | | Authors: | Zou, J, Taylor, P, Dornan, J, Robinson, S.P, Walkinshaw, M.D, Sadler, P.J. | | Deposit date: | 2000-06-08 | | Release date: | 2000-10-22 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | First Crystal Structure of a Medicinally Relevant Gold Protein Complex:Unexpected Binding of [Au(Pet (3))](+) to Histidine
Angew.Chem.Int.Ed.Engl., 39, 2000
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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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