Table 3.

Summary of the effects of selected single point variations deduced from analysis of MD simulations, compared to the wild type protein (Variation Q188R was used as reference)

Variant	Impact on conformation variability		Impact on Rg		Impact on secondary structures		Impact on H-bond pattern		Impact on ligand binding by Q188
	apo form	holo form	apo form	holo form	apo form	holo form	apo form	holo form	holo form
H132Q	YES	NO	YES	NO	YES	YES	A: YES I: NO	A: YES I: NO L: YES	YES
V168L	YES	NO	YES	YES	YES	YES	A: YES I: NO	A: YES I: YES L: YES	NO
P185H	YES	YES	YES	NO	NO	YES	A: YES I: YES	A: YES I: YES L: YES	YES
I278N	NO	YES	YES	YES	NO	YES	A: NO I: YES	A: NO I: NO L: YES	YES
Q188R	YES	NO	YES	YES	YES	NO	A: YES I: NO	A: YES I: YES L: YES	(This variant lacks Q188)

“YES” and “NO” indicate if the variation is able to perturb each feature represented in columns, or not. A: H-bond pattern of the whole protein; I: H-bond pattern between chain A and chain B; L: H-bond pattern between protein and ligand