Work

Determination of protein–ligand binding modes using fast multi-dimensional NMR with hyperpolarization

Year: 2020

Type: article

Abstract: H] chemical shift correlations that contain intermolecular nuclear Overhauser effect (NOE) information. A scoring function based on this data is used to select pre-docked ligand poses. The top five poses are within 0.76 Å root-mean-square deviation from a reference structure for the encoded five protons, showing improvements compared with the poses selected by an energy-based scoring function without experimental inputs. The sensitivity enhancement provided by the D-DNP combined with multi-dimensional NMR increases the speed and potentially the selectivity of structure elucidation of ligand binding epitopes.

Source: Chemical Science

DOI: 10.1039/d0sc00266f

Authors: Yunyi Wang, Jihyun Kim, Christian Hilty

Institution: Texas A&M University

Language: English

Topic: Advanced NMR Techniques and Applications

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: diamond

Funders: National Science Foundation, Welch Foundation, Texas A and M University, Division of Chemistry

Awards: G1020944575, G2980731544, Characterization of Solvent-Macromolecule Interactions using Dissolution Dynamic Nuclear Polarization, G8869639668