4FXJ
 
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4FXF
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1S7Z
 | | Structure of Ocr from Bacteriophage T7 | | Descriptor: | CESIUM ION, Gene 0.3 protein | | Authors: | Walkinshaw, M.D, Taylor, P, Sturrock, S.S, Atanasiu, C, Berg, T, Henderson, R.M, Edwardson, J.M, Dryden, D.T. | | Deposit date: | 2004-01-30 | | Release date: | 2004-02-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure of Ocr from Bacteriophage T7, a Protein that Mimics B-Form DNA
Mol.Cell, 9, 2002
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3FWT
 | | Crystal structure of Leishmania major MIF2 | | Descriptor: | Macrophage migration inhibitory factor-like protein | | Authors: | Walkinshaw, M.D, Richardson, J.M. | | Deposit date: | 2009-01-19 | | Release date: | 2009-03-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of Leishmania major orthologues of macrophage migration inhibitory factor
Biochem.Biophys.Res.Commun., 380, 2009
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3IS4
 | | Crystal structure of Leishmania mexicana pyruvate kinase (LmPYK)in complex with 1,3,6,8-pyrenetetrasulfonic acid | | Descriptor: | GLYCEROL, Pyruvate kinase, pyrene-1,3,6,8-tetrasulfonic acid | | Authors: | Walkinshaw, M.D, Morgan, H.P. | | Deposit date: | 2009-08-25 | | Release date: | 2010-03-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | An improved strategy for the crystallization of Leishmania mexicana pyruvate kinase
Acta Crystallogr.,Sect.F, 66, 2010
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3KTX
 | | Crystal structure of Leishmania mexicana pyruvate kinase (LmPYK)in complex with 1,3,6,8-pyrenetetrasulfonic acid | | Descriptor: | GLYCEROL, Pyruvate kinase, pyrene-1,3,6,8-tetrasulfonic acid | | Authors: | Morgan, H.P, Walkinshaw, M.D. | | Deposit date: | 2009-11-26 | | Release date: | 2010-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | An improved strategy for the crystallization of Leishmania mexicana pyruvate kinase.
Acta Crystallogr.,Sect.F, 66, 2010
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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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5NOV
 | | Structure of cyclophilin A in complex with hexahydropyrimidine-2-thione | | Descriptor: | 1,3-diazinane-2-thione, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | | Deposit date: | 2017-04-13 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders.
J. Mol. Biol., 429, 2017
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5NOZ
 | | Structure of cyclophilin A in complex with 3,4-diaminobenzohydrazide | | Descriptor: | 3,4-bis(azanyl)benzohydrazide, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | | Deposit date: | 2017-04-13 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders.
J. Mol. Biol., 429, 2017
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5NOW
 | | Structure of cyclophilin A in complex with pyridine-3,4-diamine | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, pyridine-3,4-diamine | | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | | Deposit date: | 2017-04-13 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders.
J. Mol. Biol., 429, 2017
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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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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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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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4WJ8
 | | Human Pyruvate Kinase M2 Mutant C424A | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Mitchell, T, Yuan, M, McNae, I, Morgan, H, Walkinshaw, M.D. | | Deposit date: | 2014-09-29 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Human Pyruvate Kinase M2 Mutant C424A
To Be Published
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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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6GJN
 | | Cyclophilin A complexed with tri-vector ligand 15. | | Descriptor: | 1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea, FORMIC ACID, GLYCEROL, ... | | 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 (1.7 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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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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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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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: | 2024-01-17 | | 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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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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6GJL
 | | Cyclophilin A complexed with tri-vector ligand 10. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)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 (1.16 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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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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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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