Skip to main content
. Author manuscript; available in PMC: 2021 Jul 19.
Published in final edited form as: J Chem Theory Comput. 2020 Nov 4;16(12):7852–7865. doi: 10.1021/acs.jctc.0c00739

Table 1:

Order parameters used for the characterization of Abl kinase sub-domain states in this work and in Meng et al.36, Paul et al.37.

distance number atoms structural element
1 Cα-L248 and Cα-Y253 P-loop
2 Cα-G249 and Cα-Q252 P-loop
3 Cγ-D381 Cα-N368 DFG motif
4 Cγ-F382 Cα-I293 DFG motif
5 Cζ-R386 Cδ-E286 αC helix, salt bridge
6 Nζ-K271 Cδ-E286 αC helix, salt bridge