Insight of the Metal–Ligand Interaction in f‐Element Complexes by Paramagnetic NMR Spectroscopy

2019 ◽  
Vol 25 (17) ◽  
pp. 4435-4451 ◽  
Author(s):  
Matthieu Autillo ◽  
Laetitia Guerin ◽  
Thomas Dumas ◽  
Mikhail S. Grigoriev ◽  
Alexandre M. Fedoseev ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Paramagnetic Nmr ◽  
Ligand Interaction ◽  
Metal Ligand

Installation of a Rigid EDTA-Like Motif into a Protein α-Helix for Paramagnetic NMR Spectroscopy with Cobalt(II) Ions

2015 ◽  
Vol 22 (4) ◽  
pp. 1228-1232 ◽  
Author(s):  
James D. Swarbrick ◽  
Phuc Ung ◽  
Matthew L. Dennis ◽  
Michael D. Lee ◽  
Sandeep Chhabra ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Paramagnetic Nmr ◽  
Α Helix

Metal–ligand interaction of Ti–C6H6 complex size-selected by a 2-m long electrostatic hexapole field

2003 ◽  
Vol 369 (1-2) ◽  
pp. 55-59 ◽  
Author(s):  
Kohei Imura ◽  
Hiroshi Ohoyama ◽  
Toshio Kasai
Keyword(s):  
Ligand Interaction ◽  
Metal Ligand

Hapticity of asymmetric rhodium-allyl compounds in the light of real-space bonding indicators

2018 ◽  
Vol 233 (9-10) ◽  
pp. 615-626
Author(s):  
Stefan Mebs ◽  
Sabrina Imke Kalläne ◽  
Thomas Braun
Keyword(s):  
Real Space ◽  
Molecular Structures ◽  
Dft Study ◽  
Interaction Patterns ◽  
Ligand Interaction ◽  
Complex Metal ◽  
Allyl Compounds ◽  
Back Donation ◽  
Metal Ligand

Abstract Rhodium boryl complexes are valuable catalysts for hydro- or diboration reactions of alkenes, but can also react with ketones (R2C=O) and imines (R2C=NR′) giving rise to insertion products having formally Rh–R2C–O/NR′–B linkages. The resulting molecular structures, however, may show complex metal–ligand and ligand–ligand interaction patterns with often unclear metal–ligand connectivities (hapticities, ηn). In order to assign the correct hapticity in a set of asymmetric rhodium-allyl compounds with molecular structures indicating η1−5 bonding, a comprehensive DFT study was conducted. The study comprises determination of a variety of real-space bonding indicators derived from computed electron and pair densities according to the AIM, ELI-D, NCI, and DORI topological and surface approaches, which uncover the metal–ligand connectivties and suggest an asymmetric ligand–metal donation/metal–ligand back-donation framework according to the Dewar–Chatt–Duncanson model.

Short two-armed lanthanide-binding tags for paramagnetic NMR spectroscopy based on chiral 1,4,7,10-tetrakis(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane scaffolds

2017 ◽  
Vol 53 (99) ◽  
pp. 13205-13208 ◽  
Author(s):  
Michael D. Lee ◽  
Matthew L. Dennis ◽  
Bim Graham ◽  
James D. Swarbrick
Keyword(s):  
Nmr Spectroscopy ◽  
Paramagnetic Nmr ◽  
Nmr Studies ◽  
Lanthanide Binding Tags

A new pair of enantiomeric two-armed lanthanide-binding tags have been developed for paramagnetic NMR studies of proteins.

scholarly journals Competitive displacement of full-length HIV-1 Nef from the Hck SH3 domain by a high-affinity artificial peptide

2007 ◽  
Vol 388 (6) ◽  
pp. 611-615 ◽  
Author(s):  
Thomas Stangler ◽  
Tuyen Tran ◽  
Silke Hoffmann ◽  
Holger Schmidt ◽  
Esther Jonas ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Phage Display ◽  
Dissociation Constant ◽  
Sh3 Domain ◽  
Competitive Displacement ◽  
Ligand Interaction ◽  
High Affinity ◽  
Hematopoietic Cell Kinase ◽  
Proline Rich Peptide ◽  
Hiv 1

AbstractWe studied the interaction of the artificial 12-aa proline-rich peptide PD1 with the SH3 domain of the hematopoietic cell kinase Hck and the peptide's potency in competitively displacing HIV-1 Nef from the Hck SH3 domain. PD1 was obtained from a phage display screen and exhibits exceptional affinity for the Hck SH3 domain (Kd=0.23 μM). Competition experiments using NMR spectroscopy demonstrate that the peptide even displaces Nef from Hck SH3 and allow for estimation of the Nef-Hck SH3 dissociation constant (Kd=0.44 μM), the strongest SH3 ligand interaction known so far. Consequences of this study for novel antiviral concepts are discussed.

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