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3S64
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BU of 3s64 by Molmil
Saposin-like protein Ac-SLP-1
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, Saposin-like protein 1
Authors:Willis, C, Wang, C.K, Osman, A, Simon, A, Mulvenna, J, Pickering, D, Riboldi-Tunicliffe, A, Jones, M.K, Loukas, A, Hofmann, A.
Deposit date:2011-05-25
Release date:2012-01-18
Method:X-RAY DIFFRACTION (2.301 Å)
Cite:Insights into the membrane interactions of the saposin-like proteins Na-SLP-1 and Ac-SLP-1 from human and dog hookworm.
Plos One, 6, 2011
3S63
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BU of 3s63 by Molmil
Saposin-like protein Na-SLP-1
Descriptor: Saposin-like protein
Authors:Willis, C, Wang, C.K, Osman, A, Simon, A, Mulvenna, J, Pickering, D, Riboldi-Tunicliffe, A, Jones, M.K, Loukas, A, Hofmann, A.
Deposit date:2011-05-24
Release date:2012-01-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Insights into the membrane interactions of the saposin-like proteins Na-SLP-1 and Ac-SLP-1 from human and dog hookworm.
Plos One, 6, 2011
8RI9
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BU of 8ri9 by Molmil
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
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Structure-toxicity relationship in alpha-Synuclein fibrils from liquid-liquid phase separations.
To Be Published
5E27
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BU of 5e27 by Molmil
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
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BU of 3zpk by Molmil
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
6GS6
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BU of 6gs6 by Molmil
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
4EMN
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BU of 4emn by Molmil
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
2MM3
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BU of 2mm3 by Molmil
Solution NMR structure of the ternary complex of human ileal bile acid-binding protein with glycocholate and glycochenodeoxycholate
Descriptor: GLYCOCHENODEOXYCHOLIC ACID, GLYCOCHOLIC ACID, Gastrotropin
Authors:Horvath, G, Egyed, O, Bencsura, A, Simon, A, Tochtrop, G.P, DeKoster, G.T, Covey, D.F, Cistola, D.P, Toke, O.
Deposit date:2014-03-07
Release date:2014-05-07
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structural determinants of ligand binding in the ternary complex of human ileal bile acid binding protein with glycocholate and glycochenodeoxycholate obtained from solution NMR
FEBS J., 283, 2016
6GJJ
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BU of 6gjj by Molmil
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
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BU of 6gji by Molmil
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
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BU of 6gjm by Molmil
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
6GJR
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BU of 6gjr by Molmil
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
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BU of 6gjy by Molmil
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
6GJP
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BU of 6gjp by Molmil
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
6GJN
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BU of 6gjn by Molmil
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
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BU of 6gjl by Molmil
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
6HNK
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BU of 6hnk by Molmil
The ligand-free, open structure of CD0873, a substrate binding protein with adhesive properties from Clostridium difficile.
Descriptor: ABC-type transport system, sugar-family extracellular solute-binding protein
Authors:Bradshaw, W.J, Kovacs-Simon, A, Harmer, N.J, Michell, S.L, Acharya, K.R.
Deposit date:2018-09-15
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Molecular features of lipoprotein CD0873: A potential vaccine against the human pathogenClostridioides difficile.
J.Biol.Chem., 294, 2019
6HNJ
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BU of 6hnj by Molmil
The ligand-bound, open structure of CD0873, a substrate binding protein with adhesive properties from Clostridium difficile.
Descriptor: 1,2-ETHANEDIOL, ABC-type transport system, sugar-family extracellular solute-binding protein, ...
Authors:Bradshaw, W.J, Kovacs-Simon, A, Harmer, N.J, Michell, S.L, Acharya, K.R.
Deposit date:2018-09-15
Release date:2019-08-28
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Molecular features of lipoprotein CD0873: A potential vaccine against the human pathogenClostridioides difficile.
J.Biol.Chem., 294, 2019
6HNI
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BU of 6hni by Molmil
The ligand-bound, closed structure of CD0873, a substrate binding protein with adhesive properties from Clostridium difficile.
Descriptor: 1,2-ETHANEDIOL, ABC-type transport system, sugar-family extracellular solute-binding protein, ...
Authors:Bradshaw, W.J, Kovacs-Simon, A, Harmer, N.J, Michell, S.L, Acharya, K.R.
Deposit date:2018-09-15
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Molecular features of lipoprotein CD0873: A potential vaccine against the human pathogenClostridioides difficile.
J.Biol.Chem., 294, 2019
2LJ5
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BU of 2lj5 by Molmil
Description of the Structural fluctuations of proteins from structure-based calculations of Residual dipolar couplings
Descriptor: Ubiquitin
Authors:De Simone, A, Montalvao, R, Vendruscolo, M.
Deposit date:2011-09-06
Release date:2012-07-18
Last modified:2012-08-08
Method:SOLUTION NMR
Cite:Determination of structural fluctuations of proteins from structure-based calculations of residual dipolar couplings.
J.Biomol.Nmr, 53, 2012
2LPF
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BU of 2lpf by Molmil
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
2M5K
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BU of 2m5k by Molmil
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:2023-06-14
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
2M5N
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BU of 2m5n by Molmil
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
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BU of 2m5m by Molmil
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:2023-06-14
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
4W63
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BU of 4w63 by Molmil
TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ...
Authors:Pesaresi, A, Samez, S, Lamba, D.
Deposit date:2014-08-20
Release date:2015-09-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite: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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