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Volume 21
Issue 20
10.3390/ijms21207562
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Article
Peer-Review Record

Molecular Basis for Polyketide Ketoreductase–Substrate Interactions

Int. J. Mol. Sci. 2020, 21(20), 7562; https://doi.org/10.3390/ijms21207562
by Shiji Zhao 1,2, Fanglue Ni 1, Tianyin Qiu 1, Jacob T. Wolff 2, Shiou-Chuan Tsai 2,* and Ray Luo 1,*
Reviewer 1: Anonymous
Reviewer 2: Anonymous
Int. J. Mol. Sci. 2020, 21(20), 7562; https://doi.org/10.3390/ijms21207562
Submission received: 25 September 2020 / Revised: 11 October 2020 / Accepted: 12 October 2020 / Published: 13 October 2020
(This article belongs to the Collection Computational Studies of Biomolecules)

Round 1

Reviewer 1 Report

Thank you for sharing with with me the manuscript entitled "Molecular Basis for Polyketide Ketoreductase-Substrate Interactions" by Shiji Zhao, Fanglue Ni, Tianyin Qiu, Jacob T. Wolff, Shiou-Chuan Tsai, and Ray Luo

The reviewer finds this work interesting and well written. The MD simulations looks carefully performed. The conclusions are soundful and the paper is of high esthetic quality. Also, the Supplementary Information provided is valuable.

Therefore, the paper is recommended for publication in the present form. 

The reviewer has no criticism but appreciation to this high-quality contribution. However, Figures 5 and 6 are unclear due to their small size. The authors are asked to make them readable, therefore minor revision is requested. 

After these minor corrections are introduced the reviewer is pleased to recommend acceptance. 

Author Response

Dear reviewer,

Thank you so much for your feedback! Here I've attached a .docx file including the original images of figure 5 and 6. Both figures have dpi above 300. I can also generate images with different arrangements or higher dpi if necessary.

Sincerely,

Shiji Zhao

Author Response File: Author Response.pdf

Reviewer 2 Report

Authors extensively studied the factors responsible for the polyketide ketoreductase-substrate interactions. Using molecular dynamic studies, they studied the KR-substrate interactions and identified important properties required for the strong binding. Among them, the most important is substrate length that identifies the binding position and the other key factor is phosphorylation. Authors also identified two important residues Histidine 153 and 201 of ActKr, when mutated, increased the binding affinity. Authors highlighted the important factors that can be crucial for understanding the molecular basis of KR interactions. 

Overall paper is well-written. I have no comments and recommend to publish as it is. 

Author Response

Dear reviewer,

Thank you so much for your feedback!

Sincerely,

Shiji

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