. 2018 Nov 12;8(4):143. doi: 10.3390/biom8040143

Table 1.

Amino acids making up the walls of cavities detected in particular MD simulations. Residues detected in three or more simulations in bold, residues which made up the wall of two cavities are underlined, residues reported as catalytic marked with red star, residues reported in the literature as having mutated in blue.

	Cavity I	Cavity II	Cavity III
MD1	I180, T182, Y183, R184, F189, D265, L266, A299, H300, F301**	H31, G32, F33, E35 , S39, W40, H104* , D105* , G107, H300* , F301*	F33, P34, F158, F168, V176, L177, I180, F191, F223, G227, F228, T229, G230, A231, V232
MD2	I180, T182, Y183, R184, F189, W210, L266, A299, H300, F301, E305*	G32, F33, P34, E35, H104, D105*, H300*, F301**	F33, Y154, F158, F168, I180, F189, F191, I200*
MD3	I180, L181, T182, Y183, R184, D185, P186, A187, F189, L207, W210, F264, D265, L266, A299, H300, F301, E305**	-	F33, P34, Y154, F158, F168, V176, K179, I180, F189, L197, I200, F228*
MD4	I180, T182, Y183, R184, D185, F189, A203, L207, S208, W210, F264, D265, L266, A299, H300, F301, E305**	H31, G32, F33, E35, S39, W40, H104, D105*, L128, H300** , F301*, V302, S303	F33, P34, Y154, F158, F168, V176, L177, K179, I180, F189, F191, L197, I200, F228*
MD5	K179, I180, L181, T182, Y183, R184, D185, P186, A187, A203, P204, L207, S208, W210, F264, D265 , L266, A298, A299, H300* , F301, V302, Q304, E305*	G32, F33, P34, E35, H104, D105*, H300*, F301**,	F33, Y154, F158, F168, V176, K179, I180, F189, F191, L197, I200, F228*, V232