Objective:

  1. Learn basic concepts: amino acid structure, 3D protein visualization, and the variety of ML-based design tools.
  2. Brainstorm as a group how to apply these tools to engineer a better bacteriophage (setting the stage for the final project).

Part A. Conceptual Questions

Part B: Protein Analysis and Visualization

In this part of the homework, you will be using online resources and 3D visualization software to answer questions about proteins.

  1. Pick any protein (from any organism) of your interest that has a 3D structure and answer the following questions. The protein I have selected is Haemoglobin.

image.png

Hemoglobin, iron-containing protein in the blood of many animals—in the erythrocytes —that transports oxygen to the tissues. Hemoglobin forms an unstable reversible bond with oxygen. In the oxygenated state, it is called oxyhemoglobin and is bright red; in the reduced state, it is purplish blue. Particularly in diseases like sickle cell anemia, which is brought on by a mutation in this protein, its structure is both therapeutically significant hemoglobin 3D structure, which includes heme-binding sites and an α-helical organization, making it an ideal model for studying the structure and function of proteins.

image.png

image.png

image.png

image.png

Quality assessment summary from 3D structure and validation report

The protein has a high resolution of 1.80 Å, which indicates good quality. The percentile scores compare how well the structure performs against others, with higher scores being better. A color-coded bar shows how many residues have geometric issues—green means no problems, while red means multiple types of issues. There's also a red bar on top that shows residues with poor fit to the electron density map. Overall, the structure seems well-resolved with only a small portion of residues showing significant issues.