Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2017 Nov 9;7:15121. doi: 10.1038/s41598-017-14754-6

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

PMC Copyright notice

AZ82 docked into the KIFC1 (PDB 5WDH) α4/α6 cleft. AZ82 binding to the KIFC1 α4/α6 cleft gave a predicted free energy change of ΔG = −8.1 kcal/mol. The predicted free energy changes for AZ82 binding to KIFC3 (ΔG = −5.4 kcal/mol) and Ncd (H1, ΔG = −7.9 kcal/mol; H2, ΔG = −6.5 kcal/mol) indicated less favorable binding. The lower predicted free energy change for AZ82 binding to Ncd head H2 than H1 indicates that the drug is unlikely to specifically inhibit Ncd motor-MT activity, as observed for KIFC1. In addition, structural features of AZ82 binding to KIFC3 and Ncd (see Supplementary Fig. S5 for Ncd H1), indicate that the drug may not be stably bound. KIFC1 residues Y409, L599 and F656 are shown as stick models before (pale pink) and after (dark pink) docking. AZ82, dark green; KIFC1 helices α4 and α6, pale blue; P-loop, coral; ADP, red; Mg⁺², yellow green. Inset, AZ82 conformation after docking.