... of methods to reveal artifacts and, in general, for understanding more thoroughly the nature of a validation process. The concept of the validation cross was originally introduced for the validation of protein–ligand interactions by NMR in drug discovery. Here, an attempt is made to expand the concept...

...-relieving mutations. 1 To whom correspondence should be addressed (email melacin@mcmaster.ca ). 13 11 2013 © The Authors Journal compilation © 2014 Biochemical Society 2014 allostery cAMP cGMP covariance NMR protein dynamics singular value decomposition (SVD...

... GTPase NMR Ral Ral-binding protein 1 (RalBP1) Ral-interacting protein of 76 kDa (RLIP76) structural biology Small GTPases of the Ras superfamily are characterized by their ability to switch between the GDP-bound ‘off’ state and the GTP-bound active state in response to upstream signals...

... of galectin-3). NMR relaxation experiments provide a unique probe of conformational entropy by characterizing bond-vector fluctuations at atomic resolution. By monitoring differences between the free and ligand-bound states in their backbone and side chain order parameters, we have estimated the contributions...

...Angelo Miguel Figueiredo; Geoffrey R. Moore; Sara B.-M. Whittaker Understanding the mechanism of folding of small proteins requires characterization of their starting unfolded states and any partially unfolded states populated during folding. Here, we review what is known from NMR about...

...Nils-Alexander Lakomek; Oliver F. Lange; Korvin F.A. Walter; Christophe Farès; Dalia Egger; Peter Lunkenheimer; Jens Meiler; Helmut Grubmüller; Stefan Becker; Bert L. de Groot; Christian Griesinger RDCs (residual dipolar couplings) in NMR spectroscopy provide information about protein dynamics...

...D.A. Middleton Structure-based design has gained credibility as a valuable component of the modern drug discovery process. The technique of SSNMR (solid-state NMR) promises to be a useful counterpart to the conventional experimental techniques of X-ray crystallography and solution-state NMR...

... is thanked for support towards a 400 MHz NMR spectrometer under the Joint Research Equipment Initiative. References 1 Frank K.F. Bolck B. Erdmann E. Schwinger R.H.G. Cardiovasc. Res. 2003 57 20 27 2 Simmerman H. Collins J. Theibert J. Wegener A. Jones...

..., the emerging technique, solid-state NMR, can be used for the investigation of these transporters. A number of experiments based on MAS (magic angle sample spinning) NMR are available to provide data on protein structure and dynamics, drug binding and protein–lipid interactions. However, these experiments...

... and rational drug design. The applications of NMR spectroscopy and isothermal titration calorimetry to study enzyme–ligand interactions will be discussed. Recent work on ketopantoate reductase, which catalyses an important step on the biosynthetic pathway to vitamin B5, is used to illustrate the potential...

..., of the five, may contribute to the catalysis of pre-mRNA splicing. In this review, recent progress towards understanding the structure and function of U2 and U6 RNAs is summarized. catalytic core NMR structure spliceosome U2 RNA U6 RNA RNA Structure and Function: Joint Biochemical Society...

... hydrophobic region of α-synuclein comprising residues 71–82 is required for aggregation of the protein into the fibrillar form found in pathogenic aggregates [Giasson, Murray, Trojanowski and Lee (2001) J. Biol. Chem. 276 , 2380–2386]. In the present study, we used 2 H NMR and electron microscopy...

... binding lipoprotein NMR structure The LDLR (low-density lipoprotein receptor) mediates cellular uptake of cholesterol-laden lipoprotein particles from the circulation. The receptor binds cholesterol-carrying LDL particles at the cell surface at neutral pH, transporting them to endosomes where...

... the incorporation of dynamic elements in the design of new analogues using dynamics–activity relationships in addition to structure–activity relationships. complement system compstatin drug design molecular dynamics NMR peptide Abbreviations used: Ac, acetyl; MD, molecular dynamics; NOE, nuclear...

...-mail Paul.Barlowa@ac.uk ) 18 6 2002 © 2002 Biochemical Society 2002 complement module multiple domain NMR X-ray crystallography CCP, complement control protein module CR, complement receptor: HSQC, heteronuclear single-quantum coherence: LHR, long homologous repeat: MCP, membrane...

... be addressed (e-mail dmorikis@engr.ucr.edu or lambris@mail.med.upenn.edu ) 21 6 2002 © 2002 Biochemical Society 2002 complement system drug design NMR Ac, acetyl group C5aR, C5a receptor dCha, D-cyclohexylalanine dX, D-isomer of amino acid X Nme, N-methylamide Biochemical...

...D. Pantoja-Uceda; M. Bruix; J. Santoro; M. Rico; R. Monsalve; M. Villalba The NMR solution structures at different levels of refinement of three different 2 S albumin seed proteins, the recombinant pronapin precursor from Brassica napus , the recombinant RicC3 from Ricinus communis...

... elucidation is impeded by fibril insolubility and inability to crystallize, thus preventing the use of X-ray crystallography and solution NMR. CD, Fourier-transform infrared spectroscopy and light scattering have been used in the study of the mechanism of fibril formation. This review concentrates...