3PP7
 
 | | Crystal structure of Leishmania mexicana pyruvate kinase in complex with the drug suramin, an inhibitor of glycolysis. | | Descriptor: | 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID, GLYCEROL, POTASSIUM ION, ... | | Authors: | Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2010-11-24 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
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5OFU
 | | Crystal structure of Leishmania major fructose-1,6-bisphosphatase in T-state. | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, CHLORIDE ION, ... | | Authors: | Yuan, M, Vasquez-Valdivieso, M.G, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2017-07-11 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.62 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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5OEY
 | | Crystal structure of Leishmania major fructose-1,6-bisphosphatase in holo form. | | Descriptor: | CITRIC ACID, FBP protein, MANGANESE (II) ION, ... | | 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 (2.8 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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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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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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1YIK
 | | Structure of Hen egg white lysozyme soaked with Cu-cyclam | | Descriptor: | 1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II), ACETATE ION, CHLORIDE ION, ... | | Authors: | Hunter, T.M, McNae, I.W, Liang, X, Bella, J, Parsons, S, Walkinshaw, M.D, Sadler, P.J. | | Deposit date: | 2005-01-12 | | Release date: | 2005-02-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Protein recognition of macrocycles: binding of anti-HIV metallocyclams to lysozyme
Proc.Natl.Acad.Sci.Usa, 102, 2005
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1YIL
 | | Structure of Hen egg white lysozyme soaked with Cu2-Xylylbicyclam | | Descriptor: | 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETRADECANE]CU(II)2, CHLORIDE ION, Lysozyme C, ... | | Authors: | Hunter, T.M, McNae, I.W, Liang, X, Bella, J, Parsons, S, Walkinshaw, M.D, Sadler, P.J. | | Deposit date: | 2005-01-12 | | Release date: | 2005-02-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Protein recognition of macrocycles: binding of anti-HIV metallocyclams to lysozyme
Proc.Natl.Acad.Sci.Usa, 102, 2005
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2A0C
 | | Human CDK2 in complex with olomoucine II, a novel 2,6,9-trisubstituted purine cyclin-dependent kinase inhibitor | | Descriptor: | 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPYL-9H-PURIN-6-YL)AMINO]METHYL}PHENOL, Cell division protein kinase 2 | | Authors: | Krystof, V, McNae, I.W, Walkinshaw, M.D, Fischer, P.M, Muller, P, Vojtesek, B, Orsag, M, Havlicek, L, Strnad, M. | | Deposit date: | 2005-06-16 | | Release date: | 2006-01-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Antiproliferative activity of olomoucine II, a novel 2,6,9-trisubstituted purine cyclin-dependent kinase inhibitor
Cell.Mol.Life Sci., 62, 2005
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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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3IGY
 | | Crystal structures of Leishmania mexicana phosphoglycerate mutase at high cobalt concentrations | | Descriptor: | 2-PHOSPHOGLYCERIC ACID, 3-PHOSPHOGLYCERIC ACID, COBALT (II) ION, ... | | Authors: | Nowicki, M.W, Kuaprasert, B, McNae, I.W, Morgan, H.P, Harding, M.M, Michels, P.A, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2009-07-29 | | Release date: | 2009-10-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | Crystal structures of Leishmania mexicana phosphoglycerate mutase suggest a one-metal mechanism and a new enzyme subclass
J.Mol.Biol., 394, 2009
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3IGZ
 | | Crystal structures of Leishmania mexicana phosphoglycerate mutase at low cobalt concentration | | Descriptor: | 2-PHOSPHOGLYCERIC ACID, 3-PHOSPHOGLYCERIC ACID, COBALT (II) ION, ... | | Authors: | Nowicki, M.W, Kuaprasert, B, McNae, I.W, Morgan, H.P, Harding, M.M, Michels, P.A, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2009-07-29 | | Release date: | 2009-10-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of Leishmania mexicana phosphoglycerate mutase suggest a one-metal mechanism and a new enzyme subclass
J.Mol.Biol., 394, 2009
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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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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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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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5NOQ
 | | Structure of cyclophilin A in complex with 3-chloropyridin-2-amine | | Descriptor: | 3-chloranylpyridin-2-amine, 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 (1.6 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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5NOU
 | | Structure of cyclophilin A in complex with hexahydropyrimidin-2-one | | Descriptor: | 1,3-diazinan-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 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 (1.3 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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5NOS
 | | Structure of cyclophilin A in complex with 3-amino-1H-pyridin-2-one | | Descriptor: | 5-azanyl-3~{H}-pyridin-6-one, 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 (1.35 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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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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5NOR
 | | Structure of cyclophilin A in complex with 3-methylpyridin-2-amine | | Descriptor: | 3-methylpyridin-2-amine, 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 (1.8 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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5NOY
 | | Structure of cyclophilin A in complex with 3,4-diaminobenzamide | | Descriptor: | 3,4-bis(azanyl)benzamide, 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 (1.43 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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5NOT
 | | Structure of cyclophilin A in complex with 4-chloropyrimidin-5-amine | | Descriptor: | 4-chloranylpyrimidin-5-amine, 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 (1.45 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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5NOX
 | | Structure of cyclophilin A in complex with 2-chloropyridin-3-amine | | Descriptor: | 2-chloranylpyridin-3-amine, 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 (1.49 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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