2V8Y
 
 | | Crystallographic and mass spectrometric characterisation of eIF4E with N7-cap derivatives | | Descriptor: | EUKARYOTIC TRANSLATION INITIATION FACTOR 4E, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E-BINDING PROTEIN 1, P-FLUORO-7-BENZYL GUANINE MONOPHOSPHATE | | Authors: | Brown, C.J, Mcnae, I, Fischer, P.M, Walkinshaw, M.D. | | Deposit date: | 2007-08-16 | | Release date: | 2007-08-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystallographic and Mass Spectrometric Characterisation of Eif4E with N(7)-Alkylated CAP Derivatives.
J.Mol.Biol., 372, 2007
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2V8X
 | | Crystallographic and mass spectrometric characterisation of eIF4E with N7-cap derivatives | | Descriptor: | 7-BENZYL GUANINE MONOPHOSPHATE, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E-BINDING PROTEIN 1 | | Authors: | Brown, C.J, Mcnae, I, Fischer, P.M, Walkinshaw, M.D. | | Deposit date: | 2007-08-16 | | Release date: | 2007-08-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystallographic and Mass Spectrometric Characterisation of Eif4E with N(7)-Alkylated CAP Derivatives.
J.Mol.Biol., 372, 2007
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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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2W82
 | | The structure of ArdA | | Descriptor: | ORF18 | | Authors: | McMahon, S.A, Roberts, G.A, Carter, L.G, Cooper, L.P, Liu, H, White, J.H, Johnson, K.A, Sanghvi, B, Oke, M, Walkinshaw, M.D, Blakely, G, Naismith, J.H, Dryden, D.T.F. | | Deposit date: | 2009-01-08 | | Release date: | 2009-01-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Extensive DNA Mimicry by the Arda Anti-Restriction Protein and its Role in the Spread of Antibiotic Resistance.
Nucleic Acids Res., 37, 2009
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1J3I
 | | Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Yuvaniyama, J, Chitnumsub, P, Kamchonwongpaisan, S, Vanichtanankul, J, Sirawaraporn, W, Taylor, P, Walkinshaw, M, Yuthavong, Y. | | Deposit date: | 2003-02-03 | | Release date: | 2003-05-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Insights into antifolate resistance from malarial DHFR-TS structures.
NAT.STRUCT.BIOL., 10, 2003
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1J3K
 | | Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Yuvaniyama, J, Chitnumsub, P, Kamchonwongpaisan, S, Vanichtanankul, J, Sirawaraporn, W, Taylor, P, Walkinshaw, M, Yuthavong, Y. | | Deposit date: | 2003-02-03 | | Release date: | 2003-05-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Insights into antifolate resistance from malarial DHFR-TS structures.
NAT.STRUCT.BIOL., 10, 2003
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1J3J
 | | Double mutant (C59R+S108N) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with pyrimethamine, NADPH, and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Yuvaniyama, J, Chitnumsub, P, Kamchonwongpaisan, S, Vanichtanankul, J, Sirawaraporn, W, Taylor, P, Walkinshaw, M, Yuthavong, Y. | | Deposit date: | 2003-02-03 | | Release date: | 2003-05-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Insights into antifolate resistance from malarial DHFR-TS structures.
NAT.STRUCT.BIOL., 10, 2003
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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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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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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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1CWB
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1CWA
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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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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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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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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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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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