1S7Z
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![BU of 1s7z by Molmil](/molmil-images/mine/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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4FXJ
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4FXF
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3IS4
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![BU of 3is4 by Molmil](/molmil-images/mine/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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3FWT
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![BU of 3fwt by Molmil](/molmil-images/mine/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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1CTX
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5LUD
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![BU of 5lud by Molmil](/molmil-images/mine/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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5EI3
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![BU of 5ei3 by Molmil](/molmil-images/mine/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
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![BU of 5ekv by Molmil](/molmil-images/mine/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
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![BU of 5ehc by Molmil](/molmil-images/mine/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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1IJ9
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![BU of 1ij9 by Molmil](/molmil-images/mine/1ij9) | Highly Hydrated Human VCAM-1 Fragment | Descriptor: | VASCULAR CELL ADHESION PROTEIN 1 | Authors: | Taylor, P, Bilsland, M, Walkinshaw, M.D. | Deposit date: | 2001-04-25 | Release date: | 2001-05-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A new conformation of the integrin-binding fragment of human VCAM-1 crystallizes in a highly hydrated packing arrangement. Acta Crystallogr.,Sect.D, 57, 2001
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1IIP
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![BU of 1iip by Molmil](/molmil-images/mine/1iip) | Bovine Cyclophilin 40, Tetragonal Form | Descriptor: | Cyclophilin 40, GLYCEROL | Authors: | Taylor, P, Dornan, J, Carrello, A, Minchin, R.F, Ratajczak, T, Walkinshaw, M.D. | Deposit date: | 2001-04-24 | Release date: | 2001-05-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Two structures of cyclophilin 40: folding and fidelity in the TPR domains. Structure, 9, 2001
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4WJ8
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![BU of 4wj8 by Molmil](/molmil-images/mine/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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5EIR
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![BU of 5eir by Molmil](/molmil-images/mine/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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6GG5
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![BU of 6gg5 by Molmil](/molmil-images/mine/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
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![BU of 6gjj by Molmil](/molmil-images/mine/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
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![BU of 6gji by Molmil](/molmil-images/mine/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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6GG6
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![BU of 6gg6 by Molmil](/molmil-images/mine/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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6GG3
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6GJM
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![BU of 6gjm by Molmil](/molmil-images/mine/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
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![BU of 6gs6 by Molmil](/molmil-images/mine/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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6GJR
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![BU of 6gjr by Molmil](/molmil-images/mine/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
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![BU of 6gjy by Molmil](/molmil-images/mine/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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6GJP
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![BU of 6gjp by Molmil](/molmil-images/mine/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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6GJN
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![BU of 6gjn by Molmil](/molmil-images/mine/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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