AMB Express

Table 2 Docking scores of MpFADS6 mutants with ALA-CoA

From: Molecular mechanism of interaction between fatty acid delta 6 desaturase and acyl-CoA by computational prediction

Residue position	Mutants	Heme^a	ALA-CoA^b	RMSD^c
	WT	− 4.5	− 6.01	0.000
N-terminal	H69A	− 4.9		0.140
	H94A	0.0		0.140
	S97A	− 3.9		0.140
Substrate tunnel	W224A		–	0.000
	W290A		–	0.000
	F352A		− 5.44	0.000
	F289A		− 4.99	0.000
	M223A		− 5.78	0.000
Surface	K448A		− 6.44	0.000
	H358A		− 4.02	0.000
	N445A		− 4.52	0.000
	H452A		− 5.65	0.000

^aAffinity for the mutants with the substrate Heme by Ledock (kcal/mol)
^bAffinity for the mutants with the substrate ALA-CoA by Dock6 (kcal/mol)
^cThe global RMSD of alignment of model MpFADS6 and mutant
– means the substrate is not bound to the mutant

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