. Author manuscript; available in PMC: 2017 Jan 5.

Published in final edited form as: J Phys Chem B. 2016 Jun 17;120(33):8685–8695. doi: 10.1021/acs.jpcb.6b03515

Table 1.

The PDBid codes and chain identities are given for the protein structures used in this MixMD study. Each chosen structure has been compared to all its allosteric-bound structures, and the range of all-atom RMSD is given for the residues within 4Å of the allosteric ligands.

Protein	Starting conformation used for MixMD	Starting conformation differs from all allosteric-bound structures by a range of RMSD
ABL Kinase	3KFA (Chain A)²⁵	7.93 – 8.02 Å
Androgen Receptor	2AM9 (Chain A)²⁶	1.01 – 1.67 Å
PDK1 Kinase	3RCJ (Chain A)²⁷	1.07 – 2.15 Å
CHK1 Kinase	1ZYS (Chain A)²⁸	0.45 – 0.87 Å
Farnesyl Pyrophosphate Synthase	4DEM (Chain F)²⁹	1.26 – 2.14 Å
Glucokinase	3IDH (Chain A)³⁰	1.05 – 2.82 Å
Protein Tyrosine Phosphatase 1B	2CMB (Chain A)³¹	2.02 – 2.12 Å