4KRZ
| Apo crystal structure of pyruvate kinase (PYK) from Trypanosoma cruzi | Descriptor: | GLYCEROL, POTASSIUM ION, Pyruvate kinase | Authors: | Zhong, W, Morgan, H.P, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2013-05-17 | Release date: | 2014-11-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of pyruvate kinases display evolutionarily divergent allosteric strategies. R Soc Open Sci, 1, 2014
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4KCW
| Pyruvate kinase (PYK) from Trypanosoma brucei soaked with oxalate | 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: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Pyruvate kinases have an intrinsic and conserved decarboxylase activity. Biochem.J., 458, 2014
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4KS0
| Pyruvate kinase (PYK) from Trypanosoma cruzi in the presence of Magnesium, oxalate and F26BP | Descriptor: | 2,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | Authors: | Morgan, H.P, Zhong, W, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2013-05-17 | Release date: | 2014-11-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of pyruvate kinases display evolutionarily divergent allosteric strategies. R Soc Open Sci, 1, 2014
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4N1Q
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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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6GJI
| Cyclophilin A complexed with the tri-vector ligand 8. | Descriptor: | GLYCEROL, Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]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 (1.6 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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6GG3
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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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6GJM
| Cyclophilin A complexed with tri-vector ligand 4. | 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 (1.354 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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6GS6
| Cyclophilin A single mutant D66A in complex with an inhibitor. | Descriptor: | DIMETHYL SULFOXIDE, Peptidyl-prolyl cis-trans isomerase A, ethyl N-[(4-aminobenzyl)carbamoyl]glycinate | Authors: | Georgiou, C, De Simone, A, Juarez-Jimenez, J, Walkinshaw, M.D, Michel, J. | Deposit date: | 2018-06-13 | Release date: | 2019-06-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A Chem Sci, 2020
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6GJP
| Cyclophilin A complexed with tri-vector ligand 7. | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)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 (1.94 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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6GJR
| Cyclophilin A complexed with tri-vector ligand 9. | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]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 (1.69 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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6GJY
| Cyclophilin A complexed with tri-vector ligand 5. | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | Deposit date: | 2018-05-17 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.29 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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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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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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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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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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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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3QV9
| Crystal structure of Trypanosoma cruzi pyruvate kinase(TcPYK)in complex with ponceau S. | Descriptor: | 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid, PHOSPHATE ION, 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: | 2011-02-25 | Release date: | 2011-07-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 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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3QV7
| Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with ponceau S and acid blue 25. | Descriptor: | 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid, 9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid, 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: | 2011-02-25 | Release date: | 2011-06-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 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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3QV6
| Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with acid blue 80. | Descriptor: | 3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid, PHOSPHATE ION, 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: | 2011-02-25 | Release date: | 2011-06-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.85 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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3QV8
| Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with benzothiazole-2,5-disulfonic acid. | Descriptor: | 1,3-benzothiazole-2,5-disulfonic acid, PHOSPHATE ION, Pyruvate kinase | 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: | 2011-02-25 | Release date: | 2011-06-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.45 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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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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