Sandbox Reserved 1851

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This Sandbox is Reserved from March 18 through September 1, 2025 for use in the course CH462 Biochemistry II taught by R. Jeremy Johnson and Mark Macbeth at the Butler University, Indianapolis, USA. This reservation includes Sandbox Reserved 1828 through Sandbox Reserved 1846.

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Contents 1 Novel Diels-Alder Catalyst Identified Using de novo Design 2 Introduction 3 General Structure 3.1 Active Site 4 Mechanism 4.1 Uncatalyzed Reaction 4.2 Orbital Stabilization 5 Structural Details 5.1 Active Site 5.2 Conserved Mutations 6 Relevance 6.1 Chemical Applications 6.2 Improvements 7 References 8 Student Collaborators

Novel Diels-Alder Catalyst Identified Using de novo Design

spinqualitylabelsall models Diels-Alderase shown as cartoon with substrate analog bound Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

Introduction

Diels-Alder Reaction

General Structure

Active Site

In the active state, there are two catalytic that aim to stabilize the transition state of the Diels-Alder reaction. Y134 acts as a hydrogen bond donor to the oxygen on the . Q208 acts as a to the nitrogen on the ligand as well as a donor to the neighboring oxygen. These interactions help reduce the energetic gap between orbitals allowing the reaction to proceed, outlined in HOMO/LUMO.

Mechanism

Uncatalyzed Reaction

Orbital Stabilization

Structural Details

Active Site

Conserved Mutations

Relevance

Chemical Applications

Improvements

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References

Student Collaborators

Micah Zile Kate Thuma Taylor Donahue