2HUO
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![BU of 2huo by Molmil](/molmil-images/mine/2huo) | Crystal structure of mouse myo-inositol oxygenase in complex with substrate | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, FE (III) ION, FORMIC ACID, ... | Authors: | Brown, P.M, Caradoc-Davies, T.T, Dickson, J.M.J, Cooper, G.J.S, Loomes, K.M, Baker, E.N. | Deposit date: | 2006-07-27 | Release date: | 2006-09-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a substrate complex of myo-inositol oxygenase, a di-iron oxygenase with a key role in inositol metabolism. Proc.Natl.Acad.Sci.Usa, 103, 2006
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3GI1
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![BU of 3gi1 by Molmil](/molmil-images/mine/3gi1) | Crystal Structure of the laminin-binding protein Lbp of Streptococcus pyogenes | Descriptor: | Laminin-binding protein of group A streptococci, ZINC ION | Authors: | Linke, C, Caradoc-Davies, T.T, Young, P.G, Proft, T, Baker, E.N. | Deposit date: | 2009-03-04 | Release date: | 2009-08-04 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | The laminin-binding protein Lbp from Streptococcus pyogenes is a zinc receptor J.Bacteriol., 191, 2009
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1RXS
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![BU of 1rxs by Molmil](/molmil-images/mine/1rxs) | E. coli uridine phosphorylase: 2'-deoxyuridine phosphate complex | Descriptor: | 2'-DEOXYURIDINE, META VANADATE, PHOSPHATE ION, ... | Authors: | Caradoc-Davies, T.T, Cutfield, S.M, Lamont, I.L, Cutfield, J.F. | Deposit date: | 2003-12-18 | Release date: | 2004-04-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structures of escherichia coli uridine phosphorylase in two native and three complexed forms reveal basis of substrate specificity, induced conformational changes and influence of potassium J.Mol.Biol., 337, 2004
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1RXU
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![BU of 1rxu by Molmil](/molmil-images/mine/1rxu) | E. coli uridine phosphorylase: thymidine phosphate complex | Descriptor: | PHOSPHATE ION, POTASSIUM ION, THYMIDINE, ... | Authors: | Caradoc-Davies, T.T, Cutfield, S.M, Lamont, I.L, Cutfield, J.F. | Deposit date: | 2003-12-18 | Release date: | 2004-04-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal structures of escherichia coli uridine phosphorylase in two native and three complexed forms reveal basis of substrate specificity, induced conformational changes and influence of potassium J.Mol.Biol., 337, 2004
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1RXC
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![BU of 1rxc by Molmil](/molmil-images/mine/1rxc) | E. COLI uridine phosphorylase: 5-fluorouracil ribose-1-phosphate complex | Descriptor: | 1-O-phosphono-alpha-D-ribofuranose, 5-FLUOROURACIL, 5-FLUOROURIDINE, ... | Authors: | Caradoc-Davies, T.T, Cutfield, S.M, Lamont, I.L, Cutfield, J.F. | Deposit date: | 2003-12-18 | Release date: | 2004-04-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal structures of escherichia coli uridine phosphorylase in two native and three complexed forms reveal basis of substrate specificity, induced conformational changes and influence of potassium J.Mol.Biol., 337, 2004
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6QA3
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![BU of 6qa3 by Molmil](/molmil-images/mine/6qa3) | ERK2 mini-fragment binding | Descriptor: | Mitogen-activated protein kinase 1, PYRAZOLE, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-18 | Release date: | 2019-06-26 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6QA1
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![BU of 6qa1 by Molmil](/molmil-images/mine/6qa1) | ERK2 mini-fragment binding | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-18 | Release date: | 2019-06-26 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6QAG
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![BU of 6qag by Molmil](/molmil-images/mine/6qag) | ERK2 mini-fragment binding | Descriptor: | 1~{H}-1,2,3-triazole, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-19 | Release date: | 2019-03-27 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6QA4
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![BU of 6qa4 by Molmil](/molmil-images/mine/6qa4) | ERK2 mini-fragment binding | Descriptor: | 1~{H}-pyridin-2-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-18 | Release date: | 2019-06-26 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6QAL
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![BU of 6qal by Molmil](/molmil-images/mine/6qal) | ERK2 mini-fragment binding | Descriptor: | 1,1-bis(oxidanylidene)thietan-3-ol, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-19 | Release date: | 2019-03-27 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6QAW
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![BU of 6qaw by Molmil](/molmil-images/mine/6qaw) | ERK2 mini-fragment binding | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-19 | Release date: | 2019-03-27 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6QAQ
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![BU of 6qaq by Molmil](/molmil-images/mine/6qaq) | ERK2 mini-fragment binding | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, thiophen-3-ylmethylazanium | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-19 | Release date: | 2019-03-27 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6QAH
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![BU of 6qah by Molmil](/molmil-images/mine/6qah) | ERK2 mini-fragment binding | Descriptor: | 1-azanylpropylideneazanium, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-19 | Release date: | 2019-06-26 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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1RXY
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![BU of 1rxy by Molmil](/molmil-images/mine/1rxy) | E. coli uridine phosphorylase: type-B native | Descriptor: | ACETATE ION, GLYCEROL, POTASSIUM ION, ... | Authors: | Caradoc-Davies, T.T, Cutfield, S.M, Lamont, I.L, Cutfield, J.F. | Deposit date: | 2003-12-18 | Release date: | 2004-04-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structures of escherichia coli uridine phosphorylase in two native and three complexed forms reveal basis of substrate specificity, induced conformational changes and influence of potassium J.Mol.Biol., 337, 2004
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1T0U
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![BU of 1t0u by Molmil](/molmil-images/mine/1t0u) | Crystal structure of E.coli uridine phosphorylase at 2.2 A resolution (Type-A Native) | Descriptor: | Uridine phosphorylase | Authors: | Caradoc-Davies, T.T, Cutfield, S.M, Lamont, I.L, Cutfield, J.F. | Deposit date: | 2004-04-13 | Release date: | 2004-04-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of escherichia coli uridine phosphorylase in two native and three complexed forms reveal basis of substrate specificity, induced conformational changes and influence of potassium J.Mol.Biol., 337, 2004
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3S48
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![BU of 3s48 by Molmil](/molmil-images/mine/3s48) | Human Alpha-Haemoglobin Complexed with the First NEAT Domain of IsdH from Staphylococcus aureus | Descriptor: | Hemoglobin subunit alpha, Iron-regulated surface determinant protein H, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Kumar, K.K, Jacques, D.A, Caradoc-Davies, T.T, Guss, J.M, Gell, D.A. | Deposit date: | 2011-05-19 | Release date: | 2012-05-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | The structure of alpha-haemoglobin in complex with a haemoglobin-binding domain from Staphylococcus aureus reveals the elusive alpha-haemoglobin dimerization interface ACTA CRYSTALLOGR.,SECT.F, 70, 2014
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6Q7K
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![BU of 6q7k by Molmil](/molmil-images/mine/6q7k) | ERK2 mini-fragment binding | Descriptor: | 1H-imidazol-2-amine, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-13 | Release date: | 2019-03-27 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6Q7T
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![BU of 6q7t by Molmil](/molmil-images/mine/6q7t) | ERK2 mini-fragment binding | Descriptor: | 1,2-oxazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-13 | Release date: | 2019-06-26 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6Q7S
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![BU of 6q7s by Molmil](/molmil-images/mine/6q7s) | ERK2 mini-fragment binding | Descriptor: | Mitogen-activated protein kinase 1, PHENOL, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-13 | Release date: | 2019-06-26 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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4CXJ
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![BU of 4cxj by Molmil](/molmil-images/mine/4cxj) | BTB domain of KEAP1 C151W mutant | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | Deposit date: | 2014-04-07 | Release date: | 2014-06-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo. Plos One, 9, 2014
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4CXT
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![BU of 4cxt by Molmil](/molmil-images/mine/4cxt) | BTB domain of KEAP1 in complex with CDDO | Descriptor: | (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | Deposit date: | 2014-04-08 | Release date: | 2014-06-18 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo. Plos One, 9, 2014
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2Z8L
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![BU of 2z8l by Molmil](/molmil-images/mine/2z8l) | Crystal Structure of the Staphylococcal superantigen-like protein SSL5 at pH 4.6 complexed with sialyl Lewis X | Descriptor: | Exotoxin 3, GLYCEROL, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Baker, H.M, Basu, I, Chung, M.C, Caradoc Davies, T, Fraser, J.D, Baker, E.N. | Deposit date: | 2007-09-06 | Release date: | 2007-11-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal structures of the staphylococcal toxin SSL5 in complex with sialyl Lewis X reveal a conserved binding site that shares common features with viral and bacterial sialic acid binding proteins J.Mol.Biol., 374, 2007
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2VO6
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![BU of 2vo6 by Molmil](/molmil-images/mine/2vo6) | Structure of PKA-PKB chimera complexed with 4-(4-Chlorobenzyl)-1-(7H- pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-ylamine | Descriptor: | 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | Deposit date: | 2008-02-08 | Release date: | 2008-04-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration. J.Med.Chem., 51, 2008
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2VNW
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![BU of 2vnw by Molmil](/molmil-images/mine/2vnw) | Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)methanamine | Descriptor: | 1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | Deposit date: | 2008-02-08 | Release date: | 2008-04-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration. J.Med.Chem., 51, 2008
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2VO3
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![BU of 2vo3 by Molmil](/molmil-images/mine/2vo3) | Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine | Descriptor: | 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | Deposit date: | 2008-02-08 | Release date: | 2008-04-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration. J.Med.Chem., 51, 2008
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