Elucidation of the conformational free energy landscape in H.pylori LuxS and its implications to catalysis

BMC Structural Biology

Table 3 Variations in the water coordination of Zn²⁺ in LuxS_apo-LuxS+2KRI

LuxS_apo			LuxS+SRH			LuxS+2SRH			LuxS+KRI			LuxS+2KRI
6482 WAT	98.71	A	4961 WAT	100	B	6054 WAT	25.02	B	2089WAT	97.51	B	1275WAT	71.70	A
6470 WAT	100	A	7353 WAT	100	B				1186WAT	79.81	A	3375WAT	71.41	A
6453 WAT	100	A	4920 WAT	100	B				4056WAT	100	B	5695WAT	71.21	B
4502 WAT	99.65	B	3067 WAT	42.28	A				4529WAT	100	B	7627WAT	68.44	A
4449 WAT	100	B							4074WAT	76.35	A

The first column indicates the water molecule that is coordinated to Zn²⁺ in either subunit, the second column represents the participation (in %) of these water molecules in coordination along the simulation trajectory for the five systems (10 ns each) and the third column summarizes the subunits of LuxS to which the coordination has occurred.

ISSN: 1472-6807