Structural Predictive Model of Presenilin-2 Protein and Analysis of Structural Effects of Familial Alzheimer’s Disease Mutations

Table 2

Energy values calculated in the system with PS1 in the γ-secretase enzyme.

Protein PS2	Energy MM (full length)	Average MM (full length)	Energy MM (QM)	Average MM (QM)	Energy QM	Average QM	Total energy: EQM + EMM-EMM(QM)
Canonical function of protein TM2-tm3-tm5
Wild type1	336896.0128	336896,0120 (±) 0,0020	865.2985	865,2980 (±) 0,0040	−7488.8253	−7496,0 (±) 9,0	328535,0 (±) 9,0
	336896.0131		865.3022		−7493.211
	336896.0100		865.2945		−7506.6598
Met239Ile	339314.9126	339314,910 (±) 0,020	818.4832	818,4834 (±) 0,0040	−6870.5981	−6867,0 (±) 11,0	331630,0 (±) 11,0
	339314.8922		818.4870		−6853.8652
	339314.9296		818.4801		−6875.5497
Met239Val	339272.8582	339272,8580 (±) 0,0020	895.2571	895,2570 (±) 0,0020	−7613.9552	−7602,0 (±) 18,0	330776,0 (±) 18,0
	339272.8561		895.2548		−7580.6855
	339272.8599		895.2591		−7609.8468
Moonlighting function of protein TM1-TM2
Wild type2	336896.0128	336896,0129 (±) 0,0080	−137.9956	−138,000 (±) 0,020	−2408.1199	-2408,1150 (±) 0,010	334625,8930 (±) 0,0050
	336896.0051		−137.9817		−2408.1026
	336896.0209		−138.0089		−2408.1224
Ser130Leu	337994.3584	337994,40 (±) 0,10	−181.1549	−181,1550 (±) 0,0070	−2277.7856	−2277,7820 (±) 0,0030	335897,70 (±) 0,10
	337994.4981		−181.1619		−2277.7798
	337994.2197		−181.1481		−2277.7798
Moonlighting function of protein TM1-TM2
Wild type3	336896.0128	336896,0120(±) 0,0020	−60.0502	−60,0503(±) 0,0020	−3585.7869	−3585,90 (±) 0,10	333370,20 (±) 0,10
	336896.0131		−60.0488		−3586.0359
	336896.0100		−60.0519		−3585.8762
Thr122Arg	321022.4972	321022,50(±) 0,50	−812.7245	−812,7240(±) 0,0040	−3264.0175	−3256,0 (±) 7,0	318580,0 (±) 8,0
	321022.9894		−812.7284		−3250.9481
	321022.0045		−812.7202		−3251.5557