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Thermodynamic Analysis for Binding of 4-O-β-tri-N-acetylchitotriosyl Moranoline, a Transition State Analogue Inhibitor for Hen Egg White Lysozyme.

ABSTRACT: 4-O-β-tri-N-acetylchitotriosyl moranoline (GN₃M) is a transition-state analogue for hen egg white lysozyme (HEWL) and identified as the most potent inhibitor till date. Isothermal titration calorimetry experiments provided the thermodynamic parameters for binding of GN₃M to HEWL and revealed that the binding is driven by a favorable enthalpy change (ΔH° = -11.0 kcal/mol) with an entropic penalty (-TΔS° = 2.6 kcal/mol), resulting in a free energy change (ΔG°) of -8.4 kcal/mol [Ogata et al. (2013) 288, 6,072-6,082]. Dissection of the entropic term showed that a favorable solvation entropy change (-TΔS _solv° = -9.2 kcal/mol) is its sole contributor. The change in heat capacity (ΔC _p°) for the binding of GN₃M was determined to be -120.2 cal/K·mol. These results indicate that the bound water molecules play a crucial role in the tight interaction between GN₃M and HEWL.

SUBMITTER: Ogata M

PROVIDER: S-EPMC8222817 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Highly perturbed pKa values in the unfolded state of hen egg white lysozyme.

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Molecular dynamics simulation of thionated hen egg white lysozyme.

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Project description:Neutron diffraction studies of hydrogen/deuterium-exchanged hen egg-white lysozyme were performed by a joint X-ray and neutron refinement to elucidate the hydrogen/deuterium exchange behavior. Large crystals for neutron work, consisting of molecules that were exchanged before crystallization, were obtained by repeatedly adding protein solution to the crystal batch using deuterated precipitant reagent. There are differences in hydrogen/deuterium exchange behavior compared with previous crystallographic or NMR studies, which could be due to intermolecular interactions in the crystal or to different lengths of exchange period.

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Ortho-methylated 3-hydroxypyridines hinder hen egg-white lysozyme fibrillogenesis.

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Serial electron diffraction from hen egg-white lysozyme

Project description: Not available

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Searching for Hydrodynamic Orienting Effects in the Association of Tri-<i>N</i>-acetylglucosamine with Hen Egg-White Lysozyme.

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