Table 2.

In silico analysis of CYP1A2 (PDB ID: http://www.rcsb.org/pdb/search/structidSearch.do?structureId=2HI4, UniProt: http://www.uniprot.org/uniprot/P05177; GenBank: NM_000761.5)

CYP1A2 Amino acid/mutation/alleles	DUET ΔΔG, kcal/mol	PopMusica ΔΔG, kcal/mol	SAAFEC ΔΔG, kcal/mol	MAESTROwebb ΔΔG, kcal/mol	PolyPhen‐2 Score/mutation prediction	MSAc aa conservation	Involved in a predicted ligand‐binding pockets/pocket No. (FTMap)	Involved in known or predicted channel	Involved in predicted PPI sites (meta‐PPISP)	Node degree (RING‐2.0)	Predicted fluctuation value (FlexPred)	Flexibility classd (PredyFlexy)	Decreased metabolic activity or protein expression	References
Asp348 D348N CYP1A2*3	−0.297 Destabilizing	0.15 Destabilizing SA = 48.0%	−1.925 Destabilizing	−0.216 Stabilizing Cpred = 0.903	0.053 Benign	High	No	No	No	8	1.831	0	D348N was expressed at levels less than half of the wild type (in vitro)	Zhou et al. (2004)
Ile386 I386F CYP1A2*4	−1.311 Destabilizing	0.98 Destabilizing SA = 13.5%	−0.283 Destabilizing	−0.039 Stabilizing Cpred = 0.937	0.998 Probably damaging	High	Yes/pockets 1 & 3 & 8	Yes	Yes	7	1.252	1	I386F was expressed at levels less than half of the wild type (in vitro)	Zhou et al. (2004)

^aFor the program PopMusic solvent accessibility (SA) values are shown (in percent).

^bFor the program MaestroWeb, the confidence estimation Cpred is shown (0.0‐not reliable and 1.0‐highly reliable).

^cMSA‐Multiple sequence alignment.

^dFlexibility class was determined by the program PredyFlexy (rigid‐0, intermediate‐1, flexible‐2).

Wild‐type residue (bold) and amino acid substitution (Underlined).