8RI9
 
 | | Late alpha-Synuclein fibril structure from liquid-liquid phase separations. | | Descriptor: | Alpha-synuclein | | Authors: | De Simone, A, Barritt, J.D, Chen, S, Cascella, R, Cecchi, C, Bigi, A, Jarvis, J.A, Chiti, F, Dobson, C.M, Fusco, G. | | Deposit date: | 2023-12-18 | | Release date: | 2024-03-06 | | Last modified: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure-Toxicity Relationship in Intermediate Fibrils from alpha-Synuclein Condensates.
J.Am.Chem.Soc., 2024
|
|
2LPF
 | | R state structure of monomeric phospholamban (C36A, C41F, C46A) | | Descriptor: | Cardiac phospholamban | | Authors: | De Simone, A, Montalvao, R.W, Gustavsson, M, Shi, L, Veglia, G, Vendruscolo, M. | | Deposit date: | 2012-02-11 | | Release date: | 2013-02-13 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Structures of the Excited States of Phospholamban and Shifts in Their Populations upon Phosphorylation.
Biochemistry, 52, 2013
|
|
2LJ5
 | |
5E27
 | | The structure of Resuscitation Promoting Factor B from M. tuberculosis reveals unexpected ubiquitin-like domains | | Descriptor: | Resuscitation-promoting factor RpfB | | Authors: | Ruggiero, A, Squeglia, F, Romano, M, Vitagliano, L, De Simone, A, Berisio, R. | | Deposit date: | 2015-09-30 | | Release date: | 2015-11-18 | | Last modified: | 2015-12-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The structure of Resuscitation promoting factor B from M. tuberculosis reveals unexpected ubiquitin-like domains.
Biochim.Biophys.Acta, 1860, 2015
|
|
3ZPK
 | | Atomic-resolution structure of a quadruplet cross-beta amyloid fibril. | | Descriptor: | TRANSTHYRETIN | | Authors: | 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. | | Deposit date: | 2013-02-28 | | Release date: | 2013-12-04 | | Last modified: | 2023-06-14 | | Method: | ELECTRON MICROSCOPY, SOLID-STATE NMR | | Cite: | Atomic Structure and Hierarchical Assembly of a Cross-Beta Amyloid Fibril.
Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
4EMN
 | | Crystal structure of RpfB catalytic domain in complex with benzamidine | | Descriptor: | BENZAMIDINE, Probable resuscitation-promoting factor rpfB, SULFATE ION | | Authors: | Ruggiero, A, Marchant, J, Squeglia, F, Makarov, V, De Simone, A, Berisio, R. | | Deposit date: | 2012-04-12 | | Release date: | 2013-02-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Molecular determinants of inactivation of the resuscitation promoting factor B from Mycobacterium tuberculosis.
J.Biomol.Struct.Dyn., 31, 2013
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
2M5N
 | | Atomic-resolution structure of a cross-beta protofilament | | Descriptor: | Transthyretin | | Authors: | 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. | | Deposit date: | 2013-02-27 | | Release date: | 2013-07-17 | | Last modified: | 2023-06-14 | | Method: | SOLID-STATE NMR | | Cite: | Atomic structure and hierarchical assembly of a cross-{beta} amyloid fibril.
Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
2M5M
 | | Atomic-resolution structure of a triplet cross-beta amyloid fibril | | Descriptor: | Transthyretin | | Authors: | 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. | | Deposit date: | 2013-02-27 | | Release date: | 2013-12-04 | | Last modified: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (12.2 Å), SOLID-STATE NMR | | Cite: | Atomic structure and hierarchical assembly of a cross-beta amyloid fibril.
Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
2M5K
 | | Atomic-resolution structure of a doublet cross-beta amyloid fibril | | Descriptor: | Transthyretin | | Authors: | 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. | | Deposit date: | 2013-02-27 | | Release date: | 2013-12-04 | | Last modified: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (12.7 Å), SOLID-STATE NMR | | Cite: | Atomic structure and hierarchical assembly of a cross-beta amyloid fibril.
Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
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
|
|
