2LPF
 
 | | R state structure of monomeric phospholamban (C36A, C41F, C46A) | | 分子名称: | Cardiac phospholamban | | 著者 | De Simone, A, Montalvao, R.W, Gustavsson, M, Shi, L, Veglia, G, Vendruscolo, M. | | 登録日 | 2012-02-11 | | 公開日 | 2013-02-13 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structures of the Excited States of Phospholamban and Shifts in Their Populations upon Phosphorylation.
Biochemistry, 52, 2013
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8RI9
 | | Late alpha-Synuclein fibril structure from liquid-liquid phase separations. | | 分子名称: | Alpha-synuclein | | 著者 | De Simone, A, Barritt, J.D, Chen, S, Cascella, R, Cecchi, C, Bigi, A, Jarvis, J.A, Chiti, F, Dobson, C.M, Fusco, G. | | 登録日 | 2023-12-18 | | 公開日 | 2024-03-06 | | 最終更新日 | 2024-05-01 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Structure-Toxicity Relationship in Intermediate Fibrils from alpha-Synuclein Condensates.
J.Am.Chem.Soc., 146, 2024
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2LJ5
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6GJJ
 | | Cyclophilin A complexed with tri-vector ligand 2. | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate | | 著者 | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | 登録日 | 2018-05-16 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | 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. | | 分子名称: | GLYCEROL, Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate | | 著者 | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | 登録日 | 2018-05-16 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | 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. | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate | | 著者 | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | 登録日 | 2018-05-16 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.354 Å) | | 主引用文献 | 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. | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate | | 著者 | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | 登録日 | 2018-05-16 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | 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. | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate | | 著者 | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | 登録日 | 2018-05-17 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | 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. | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate | | 著者 | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | 登録日 | 2018-05-16 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | 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. | | 分子名称: | 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, ... | | 著者 | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | 登録日 | 2018-05-16 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 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. | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate | | 著者 | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | 登録日 | 2018-05-16 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | 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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5E27
 | | The structure of Resuscitation Promoting Factor B from M. tuberculosis reveals unexpected ubiquitin-like domains | | 分子名称: | Resuscitation-promoting factor RpfB | | 著者 | Ruggiero, A, Squeglia, F, Romano, M, Vitagliano, L, De Simone, A, Berisio, R. | | 登録日 | 2015-09-30 | | 公開日 | 2015-11-18 | | 最終更新日 | 2015-12-23 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | The structure of Resuscitation promoting factor B from M. tuberculosis reveals unexpected ubiquitin-like domains.
Biochim.Biophys.Acta, 1860, 2015
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3ZPK
 | | Atomic-resolution structure of a quadruplet cross-beta amyloid fibril. | | 分子名称: | TRANSTHYRETIN | | 著者 | Fitzpatrick, A.W.P, Debelouchina, G.T, Bayro, M.J, Clare, D.K, Caporini, M.A, Bajaj, V.S, Jaroniec, C.P, Wang, L, Ladizhansky, V, Muller, S.A, MacPhee, C.E, Waudby, C.A, Mott, H.R, de Simone, A, Knowles, T.P.J, Saibil, H.R, Vendruscolo, M, Orlova, E.V, Griffin, R.G, Dobson, C.M. | | 登録日 | 2013-02-28 | | 公開日 | 2013-12-04 | | 最終更新日 | 2024-07-10 | | 実験手法 | ELECTRON MICROSCOPY, SOLID-STATE NMR | | 主引用文献 | Atomic Structure and Hierarchical Assembly of a Cross-Beta Amyloid Fibril.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4EMN
 | | Crystal structure of RpfB catalytic domain in complex with benzamidine | | 分子名称: | BENZAMIDINE, Probable resuscitation-promoting factor rpfB, SULFATE ION | | 著者 | Ruggiero, A, Marchant, J, Squeglia, F, Makarov, V, De Simone, A, Berisio, R. | | 登録日 | 2012-04-12 | | 公開日 | 2013-02-27 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Molecular determinants of inactivation of the resuscitation promoting factor B from Mycobacterium tuberculosis.
J.Biomol.Struct.Dyn., 31, 2013
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6GS6
 | | Cyclophilin A single mutant D66A in complex with an inhibitor. | | 分子名称: | DIMETHYL SULFOXIDE, Peptidyl-prolyl cis-trans isomerase A, ethyl N-[(4-aminobenzyl)carbamoyl]glycinate | | 著者 | Georgiou, C, De Simone, A, Juarez-Jimenez, J, Walkinshaw, M.D, Michel, J. | | 登録日 | 2018-06-13 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A
Chem Sci, 2020
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2M5N
 | | Atomic-resolution structure of a cross-beta protofilament | | 分子名称: | Transthyretin | | 著者 | Fitzpatrick, A.W.P, Debelouchina, G.T, Bayro, M.J, Clare, D.K, Caporini, M.A, Bajaj, V.S, Jaroniec, C.P, Wang, L, Ladizhansky, V, Muller, S, MacPhee, C.E, Waudby, C.A, Mott, H.R, de Simone, A, Knowles, T.P.J, Saibil, H.R, Vendruscolo, M, Orlova, E.V, Griffin, R.G, Dobson, C.M. | | 登録日 | 2013-02-27 | | 公開日 | 2013-07-17 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLID-STATE NMR | | 主引用文献 | Atomic structure and hierarchical assembly of a cross-{beta} amyloid fibril.
Proc.Natl.Acad.Sci.USA, 110, 2013
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2M5K
 | | Atomic-resolution structure of a doublet cross-beta amyloid fibril | | 分子名称: | Transthyretin | | 著者 | Fitzpatrick, A.W.P, Debelouchina, G.T, Bayro, M.J, Clare, D.K, Caporini, M.A, Bajaj, V.S, Jaroniec, C.P, Wang, L, Ladizhansky, V, Muller, S, MacPhee, C.E, Waudby, C.A, Mott, H.R, de Simone, A, Knowles, T.P.J, Saibil, H.R, Vendruscolo, M, Orlova, E.V, Griffin, R.G, Dobson, C.M. | | 登録日 | 2013-02-27 | | 公開日 | 2013-12-04 | | 最終更新日 | 2024-05-15 | | 実験手法 | ELECTRON MICROSCOPY (12.7 Å), SOLID-STATE NMR | | 主引用文献 | Atomic structure and hierarchical assembly of a cross-beta amyloid fibril.
Proc.Natl.Acad.Sci.USA, 110, 2013
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2M5M
 | | Atomic-resolution structure of a triplet cross-beta amyloid fibril | | 分子名称: | Transthyretin | | 著者 | Fitzpatrick, A.W.P, Debelouchina, G.T, Bayro, M.J, Clare, D.K, Caporini, M.A, Bajaj, V.S, Jaroniec, C.P, Wang, L, Ladizhansky, V, Muller, S, MacPhee, C.E, Waudby, C.A, Mott, H.R, de Simone, A, Knowles, T.P.J, Saibil, H.R, Vendruscolo, M, Orlova, E.V, Griffin, R.G, Dobson, C.M. | | 登録日 | 2013-02-27 | | 公開日 | 2013-12-04 | | 最終更新日 | 2024-05-15 | | 実験手法 | ELECTRON MICROSCOPY (12.2 Å), SOLID-STATE NMR | | 主引用文献 | Atomic structure and hierarchical assembly of a cross-beta amyloid fibril.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4W63
 | | TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | 著者 | Pesaresi, A, Samez, S, Lamba, D. | | 登録日 | 2014-08-20 | | 公開日 | 2015-09-09 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography.
J.Med.Chem., 59, 2016
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7MPA
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6I8C
 | | Crystal structure of the murine beta-2-microglobulin. | | 分子名称: | Beta-2-microglobulin, TRIETHYLENE GLYCOL | | 著者 | Achour, A, Sandalova, T, Ricagno, S, Sun, R. | | 登録日 | 2018-11-20 | | 公開日 | 2019-10-02 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Biochemical and biophysical comparison of human and mouse beta-2 microglobulin reveals the molecular determinants of low amyloid propensity.
Febs J., 287, 2020
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4KL7
 | | Crystal structure of the catalytic domain of RpfB from Mycobacterium tuberculosis | | 分子名称: | Resuscitation-promoting factor RpfB, SULFATE ION | | 著者 | Squeglia, F, Romano, M, Ruggiero, A, Berisio, R. | | 登録日 | 2013-05-07 | | 公開日 | 2013-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Carbohydrate Recognition by RpfB from Mycobacterium tuberculosis Unveiled by Crystallographic and Molecular Dynamics Analyses.
Biophys.J., 104, 2013
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4KPM
 | | Crystal structure of the catalytic domain of RpfB from Mycobacterium tuberculosis in complex with triNAG | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, Resuscitation-promoting factor RpfB, ... | | 著者 | Squeglia, F, Ruggiero, A, Berisio, R. | | 登録日 | 2013-05-14 | | 公開日 | 2013-06-26 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Carbohydrate Recognition by RpfB from Mycobacterium tuberculosis Unveiled by Crystallographic and Molecular Dynamics Analyses.
Biophys.J., 104, 2013
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2N59
 | | Solution Structure of R. palustris CsgH | | 分子名称: | Putative uncharacterized protein CsgH | | 著者 | Hawthorne, W.J, Taylor, J.D, Escalera-Maurer, A, Lambert, S, Koch, M, Scull, N, Sefer, L, Xu, Y, Matthews, S.J. | | 登録日 | 2015-07-13 | | 公開日 | 2016-05-11 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Electrostatically-guided inhibition of Curli amyloid nucleation by the CsgC-like family of chaperones.
Sci Rep, 6, 2016
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6STL
 | | Taurine ABC transporter substrate binding protein TauA from E. coli in complex with taurine | | 分子名称: | 2-AMINOETHANESULFONIC ACID, IODIDE ION, Taurine-binding periplasmic protein | | 著者 | Beis, K, Qu, F, Wagner, A, ElOmari, K. | | 登録日 | 2019-09-10 | | 公開日 | 2019-12-18 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Desolvation of the substrate-binding protein TauA dictates ligand specificity for the alkanesulfonate ABC importer TauABC.
Biochem.J., 476, 2019
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