Related ArticlesQSAR-by-NMR: quantitative insights into structural determinants for binding affinity by analysis of 1H/15N chemical shift differences in MMP-3 ligands.
Bioorg Med Chem Lett. 2005 Apr 1;15(7):1779-83
Authors: Matter H, Schudok M, Elshorst B, Jacobs DM, Saxena K, Kogler H
A novel strategy is applied to obtain quantitative insights on factors influencing biological affinity in protein-ligand complexes. This approach is based on the detection of ligand binding by (15)N and (1)H amide chemical shift differences in two-dimensional (15)N-heteronuclear single-quantum correlation spectra. Essential structural features linked to affinity can be extracted using statistical analysis of (15)N and (1)H amide chemical shift differences in congeneric series relative to uncomplexed protein spectra, as demonstrated for 20 MMP-3 inhibitors in complex with human matrix metalloproteinase stromelysin (MMP-3). The statistical analysis using PLS led to a significant model, while its chemical interpretation, highlighting the importance of particular residues for affinity, are in agreement to an X-ray structure of one key compound in the homologue MMP-8 binding site.
Understanding small-molecule binding to MDM2: insights into structural effects of isoindolinone inhibitors from NMR spectroscopy.
Understanding small-molecule binding to MDM2: insights into structural effects of isoindolinone inhibitors from NMR spectroscopy.
Understanding small-molecule binding to MDM2: insights into structural effects of isoindolinone inhibitors from NMR spectroscopy.
Chem Biol Drug Des. 2011 May;77(5):301-8
Authors: Riedinger C, Noble ME, Wright DJ, Mulks F, Hardcastle IR, Endicott JA, McDonnell JM
The interaction between murine double minute (MDM2) and p53 is a major target in anticancer drug design. Several potent compound series, including the nutlins...
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[NMR paper] Binding affinity difference induced by the stereochemistry of the sulfoxide bridge of
Binding affinity difference induced by the stereochemistry of the sulfoxide bridge of the cyclic peptide inhibitors of Grb2-SH2 domain: NMR studies for the structural origin.
Related Articles Binding affinity difference induced by the stereochemistry of the sulfoxide bridge of the cyclic peptide inhibitors of Grb2-SH2 domain: NMR studies for the structural origin.
Biochem Biophys Res Commun. 2005 May 20;330(4):1254-61
Authors: Shi YH, Song YL, Lin DH, Tan J, Roller PP, Li Q, Long YQ, Song GQ
The SAR study on a phage library-derived...
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[NMR paper] Determination of protein-ligand binding affinity by NMR: observations from serum albu
Determination of protein-ligand binding affinity by NMR: observations from serum albumin model systems.
Related Articles Determination of protein-ligand binding affinity by NMR: observations from serum albumin model systems.
Magn Reson Chem. 2005 Jun;43(6):463-70
Authors: Fielding L, Rutherford S, Fletcher D
The usefulness of bovine serum albumin (BSA) as a model protein for testing NMR methods for the study of protein-ligand interactions is discussed. Isothermal titration calorimetry established the binding affinity and stoichiometry of the...
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[NMR paper] New structural insights into carbohydrate-protein interactions from NMR spectroscopy.
New structural insights into carbohydrate-protein interactions from NMR spectroscopy.
Related Articles New structural insights into carbohydrate-protein interactions from NMR spectroscopy.
Curr Opin Struct Biol. 2003 Oct;13(5):646-53
Authors: Kogelberg H, Solís D, Jiménez-Barbero J
Recently developed NMR methods have been applied to discover carbohydrate ligands for proteins and to identify their binding epitopes. The structural details of carbohydrate-protein complexes have also been examined by NMR, providing site-specific information on the...
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[NMR paper] Insights into the determinants of beta-sheet stability: 1H and 13C NMR conformational
Insights into the determinants of beta-sheet stability: 1H and 13C NMR conformational investigation of three-stranded antiparallel beta-sheet-forming peptides.
Related Articles Insights into the determinants of beta-sheet stability: 1H and 13C NMR conformational investigation of three-stranded antiparallel beta-sheet-forming peptides.
J Pept Res. 2003 Apr;61(4):177-88
Authors: Santiveri CM, Rico M, Jiménez MA, Pastor MT, Pérez-Payá E
In a previous study we designed a 20-residue peptide able to adopt a significant population of a three-stranded...
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[NMR paper] NMR analysis of cbEGF domains gives new insights into the structural consequences of
NMR analysis of cbEGF domains gives new insights into the structural consequences of a P1148A substitution in fibrillin-1.
Related Articles NMR analysis of cbEGF domains gives new insights into the structural consequences of a P1148A substitution in fibrillin-1.
Protein Eng. 1998 Nov;11(11):957-9
Authors: Whiteman P, Downing AK, Handford PA
Fibrillin-1 is a modular glycoprotein and a major component of the 10-12 nm microfibrils of the extracellular matrix. Mutations in the fibrillin-1 (FBN 1) gene result in the connective tissue disease the...
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[NMR paper] Conformational characteristics of high affinity Sp1 binding enhancer elements of HIV-
Conformational characteristics of high affinity Sp1 binding enhancer elements of HIV-LTR by high resolution 2D-NMR.
Related Articles Conformational characteristics of high affinity Sp1 binding enhancer elements of HIV-LTR by high resolution 2D-NMR.
J Biomol Struct Dyn. 1995 Dec;13(3):553-64
Authors: Singh MP, Pon RT, Lown JW
The understanding of early events in the expression of genes has vastly improved in recent years with the identification of a variety of gene- and sequence-specific DNA binding transcription factors. One such protein, Sp1,...
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[NMR paper] Structural determinants of protein dynamics: analysis of 15N NMR relaxation measureme
Structural determinants of protein dynamics: analysis of 15N NMR relaxation measurements for main-chain and side-chain nuclei of hen egg white lysozyme.
Related Articles Structural determinants of protein dynamics: analysis of 15N NMR relaxation measurements for main-chain and side-chain nuclei of hen egg white lysozyme.
Biochemistry. 1995 Mar 28;34(12):4041-55
Authors: Buck M, Boyd J, Redfield C, MacKenzie DA, Jeenes DJ, Archer DB, Dobson CM
15N-labeled hen lysozyme has been studied by 2D and 3D NMR in order to characterize its dynamic...
QSAR-by-NMR: quantitative insights into structural determinants for binding affinity
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