. 2010 Nov 17;99(10):3420–3429. doi: 10.1016/j.bpj.2010.09.040

Table 1.

New contacts formed in the t0-closed–apo-Pro¹⁷⁷-UF simulation

Substrate-binding site	LID-NMP	Pro¹⁷⁷ hinge
PRO⁹–ARG¹¹⁹	ARG³⁶–SER¹²⁹^∗	ARG¹⁶⁷–THR¹⁷⁵^∗
GLY¹⁰–PHE¹³⁷	MET⁵³–PRO¹²⁸	VAL¹¹⁷–LEU¹⁶⁸
ARG⁸⁸–ASP¹⁵⁸^∗	LEU⁵⁸–VAL¹²⁵	LYS¹⁶⁶–MET¹⁷⁴
	LEU⁵⁸–ARG¹⁵⁶

Statistics are taken from the final 20 ns of the simulation. The listed contacts are not observed in the open and closed x-ray structures of AK, in which the Pro¹⁷⁷ hinge assumes a helical structure. Contacts are defined as residues containing heavy atoms within 4 Å of each other. ^∗Polar or charged electrostatic contact.