[NMR paper] One touch is all it takes: the supramolecular interaction between ubiquitin and lanthanide complexes revisited by paramagnetic NMR and molecular dynamics
One touch is all it takes: the supramolecular interaction between ubiquitin and lanthanide complexes revisited by paramagnetic NMR and molecular dynamics
The supramolecular interaction between lanthanide complexes and proteins is at the heart of numerous chemical and biological studies. Some of these complexes have demonstrated remarkable interaction properties with proteins or peptides in solution and in the crystalline state. Here we have used the paramagnetism of lanthanide ions to characterize the affinity of two lanthanide complexes for ubiquitin. As the interaction process is dynamic, the acquired NMR data only reflect the time average of...
[NMR paper] Dynamics of Coordinated Phosphonate Group Directly Observed by 17O-NMR in Lanthanide(III) Complexes of a Mono(ethyl phosphonate) DOTA Analogue
Dynamics of Coordinated Phosphonate Group Directly Observed by 17O-NMR in Lanthanide(III) Complexes of a Mono(ethyl phosphonate) DOTA Analogue
Biological phosphates can coordinate metal ions and their complexes are common in living systems. Dynamics of mutual oxygen atom exchange in the tetrahedral group in complexes has not been investigated. Here, we present a direct experimental proof of the exchange ("phosphonate rotation") in model Ln(III) complexes of monophosphonate H4dota analogue which alters phosphorus atom chirality of coordinated phosphonate monoester. Combination of...
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[NMR paper] Unraveling motion in proteins by combining NMR relaxometry and molecular dynamics simulations: A case study on ubiquitin
Unraveling motion in proteins by combining NMR relaxometry and molecular dynamics simulations: A case study on ubiquitin
Nuclear magnetic resonance (NMR) relaxation experiments shine light onto the dynamics of molecular systems in the picosecond to millisecond timescales. As these methods cannot provide an atomically resolved view of the motion of atoms, functional groups, or domains giving rise to such signals, relaxation techniques have been combined with molecular dynamics (MD) simulations to obtain mechanistic descriptions and gain insights into the functional role of side chain or...
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[NMR paper] Capturing the dynamic association between a tris-dipicolinate lanthanide complex and a decapeptide: a combined paramagnetic NMR and molecular dynamics exploration
Capturing the dynamic association between a tris-dipicolinate lanthanide complex and a decapeptide: a combined paramagnetic NMR and molecular dynamics exploration
In the realm of biomolecules, peptides can present a large diversity of structures. Our study sheds new light on the structural interplay between a tris-dipicolinate lanthanide probe and a decapeptide SASYKTLPRG. Although a rather trivial, electrostatically driven interaction was expected, the combination of paramagnetic NMR and molecular dynamics simulations reveals a highly dynamic association process and allows for providing...
Simultaneous detection of intra- and inter-molecular paramagnetic relaxation enhancements in protein complexes
Simultaneous detection of intra- and inter-molecular paramagnetic relaxation enhancements in protein complexes
Abstract
Paramagnetic relaxation enhancement (PRE) measurements constitute a powerful approach for detecting both permanent and transient proteinâ??protein interactions. Typical PRE experiments require an intrinsic or engineered paramagnetic site on one of the two interacting partners; while a second, diamagnetic binding partner is labeled with stable isotopes (15N or 13C). Multiple paramagnetic labeled centers or reversed labeling schemes...
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[NMR paper] Exploration of the supramolecular interactions involving tris-dipicolinate lanthanide complexes in protein crystals by a combined biostructural, computational and NMR study.
Exploration of the supramolecular interactions involving tris-dipicolinate lanthanide complexes in protein crystals by a combined biostructural, computational and NMR study.
Related Articles Exploration of the supramolecular interactions involving tris-dipicolinate lanthanide complexes in protein crystals by a combined biostructural, computational and NMR study.
Phys Chem Chem Phys. 2013 Sep 24;
Authors: Dumont E, Pompidor G, D'Aléo A, Vicat J, Toupet L, Kahn R, Girard E, Maury O, Giraud N
Abstract
Incorporating in a non-covalent...
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09-27-2013 03:28 AM
Potentially life-saving protein takes shape: Ubiquitin's novel forms suggest ... - Phys.Org
Potentially life-saving protein takes shape: Ubiquitin's novel forms suggest ... - Phys.Org
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Potentially life-saving protein takes shape: Ubiquitin's novel forms suggest ...
Phys.Org
... protein takes shape: Ubiquitin's novel forms suggest novel functions. 46 minutes ago. A tiny protein called ubiquitin â?? so named because it is present in every cell of living things as dissimilar as hollyhocks and humans - may hold the key to ...
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07-02-2013 10:20 PM
[NMR paper] 3 Nsec molecular dynamics simulation of the protein ubiquitin and comparison with X-r
3 Nsec molecular dynamics simulation of the protein ubiquitin and comparison with X-ray crystal and solution NMR structures.
Related Articles 3 Nsec molecular dynamics simulation of the protein ubiquitin and comparison with X-ray crystal and solution NMR structures.
J Biomol Struct Dyn. 1992 Apr;9(5):935-49
Authors: Braatz JA, Paulsen MD, Ornstein RL
Mainly due to computational limitations, past protein molecular dynamics simulations have rarely been extended to 300 psec; we are not aware of any published results beyond 350 psec. The present...
One touch is all it takes: the supramolecular interaction between ubiquitin and lanthanide complexes revisited by paramagnetic NMR and molecular dynamics
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