Abstract

An algorithm was developed to exhaustively screen monomeric enzymatic structures for recurring 3-residue side-chain arrangements. The algorithm was used in the screening of two datasets: 100 enzymatic structures with a recurring 3-residue active site, and 100 enzymatic structures with a unique 3-residue active site. In each structure, the algorithm considered all distinct side-chain triads that can be compiled from the entire complement of residues in a single isolated chain. Increasing chain length demonstrated a logarithmic growth in the number of recurring triads. The distribution of total distances in recurring triads adhered to normality while the distribution of unique triad distances appeared negatively skewed. Analysis of variance indicated that the means of maximum and average total distances are significantly greater in unique triads than in recurring triads. Screening for recurring triads in synthetically generated alternative rotamer structures demonstrated an overall decrease in the percent of recurring triads, as compared to the natural structures.

Library of Congress Subject Headings

Enzymes--Structure--Data processing; Monomers--Structure--Data processing

Publication Date

8-21-2013

Document Type

Thesis

Advisor

Craig, Paul

Advisor/Committee Member

Osier, Michael

Comments

Note: imported from RIT’s Digital Media Library running on DSpace to RIT Scholar Works in December 2013. Physical copy available from RIT's Wallace Library at QD471 .O74 2013

Campus

RIT – Main Campus

Plan Codes

BIOINFO-MS

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