Data for molecular dynamics simulations of Escherichia coli cytochrome bd oxidase with the Amber force field

Cytochrome bd -type quinol oxidase is an important metalloenzyme that allows many bacteria to survive in low oxygen conditions. Since bd oxidase is found in many prokaryotes but not in eukaryotes, it has emerged as a promising bacterial drug target. Examples of organisms containing bd oxidases include the Mycobacterium tuberculosis (Mtb) bacterium that causes tuberculosis (TB) in humans, the Vibrio cholerae bacterium that causes cholera, the Pseudomonas aeruginosa bacterium that contributes to antibiotic resistance and sepsis, and the Campylobacter jejuni bacterium that causes food poisoning. Escherichia coli (E. coli) is another organism exhibiting the cytochrome bd oxidase. Since it has the highest sequence identity to Mtb (36%) and we are ultimately interested in finding drug targets for TB, we have built parameters for the E. coli bd oxidase (Protein Data Bank ID number: 6RKO) that are compatible with the all-atom Amber ff14SB force field for molecular dynamics (MD) simulations. Specifically, we built parameters for the three heme cofactors present in all species of bacterial cytochrome bd-type oxidases (heme b558, heme b595, and heme d) along with their axial ligands. This data report includes the parameter and library files that can be used with Amber's LEaP program to generate input files for MD simulations using the Amber software package. We also provide the PDB data files of the initial model both by itself and solvated with TIP3P water molecules and coun-terions. (C) 2021 The Author(s). Published by Elsevier Inc.

Automated summary

Cytochrome bd -type quinol oxidase is a crucial metalloenzyme for bacteria survival in low oxygen conditions, making it a promising drug target. This enzyme is present in various pathogenic bacteria like Mycobacterium tuberculosis, Vibrio cholerae, Pseudomonas aeruginosa, and Campylobacter jejuni. Parameters for Escherichia coli bd oxidase have been developed for molecular dynamics simulations, providing useful data for drug discovery and research.