The Carbohydrate-Binding Site in Galectin-3 Is Preorganized To Recognize a Sugarlike Framework of Oxygens: Ultra-High-Resolution Structures and Water Dynamics
作者： Kadhirvel Saraboji , Maria Håkansson , Samuel Genheden , Carl Diehl , Johan Qvist
DOI: 10.1021/BI201459P
关键词:
摘要: The recognition of carbohydrates by proteins is a fundamental aspect communication within and between living cells. Understanding the molecular basis carbohydrate–protein interactions prerequisite for rational design synthetic ligands. Here we report high- to ultra-high-resolution crystal structures carbohydrate domain galectin-3 (Gal3C) in ligand-free state (1.08 A at 100 K, 1.25 298 K) complex with lactose (0.86 A) or glycerol (0.9 A). These reveal striking similarities positions water oxygen atoms all three states, indicating that binding site Gal3C preorganized coordinate an arrangement nearly optimal β-galactosides. Deuterium nuclear magnetic resonance (NMR) relaxation dispersion experiments dynamics simulations demonstrate molecules lactose-binding exchange bulk on time scale nanosecon...
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