Additional file 1 of Molecular mechanism of interaction between fatty acid delta 6 desaturase and acyl-CoA by computational prediction

Additional file 1: Table S1. The primers to construct mutants. Table S2. RMSD of the crucial residues between the constructed model and the crystal structure of muSCD1. Table S3. Evaluation of model quality. Table S4. Fatty acid composition of Micromonas pusilla delta 6 fatty acid desaturase (MpFADS6) mutants. Table S5. Sequence and structure alignment analysis of MpFADS6 models constructed by trRosetta and four mammalian FADS6 models constructed by Alphafold. Figure S1. Alignment of amino acid sequence between MpFADS6 and muSCD1(4YMK). Figure S2. (A). Structure-based phylogenetic analysis of models These models are the best among those constructed by the six methods. (B). Surface map of muSCD1 substrate tunnel composed of amino acids. (C). Main amino acids in the muSCD1 substrate tunnel. (D) and (E). Binding sites of muSCD1 and head group of stearoyl-CoA. (F). N148 gap between the actual structure and the two models. Figure S3. Quality assessment of models. (A). Ramachandran diagram of muSCD1 crystal. (B). Ramachandran diagram of model SCD_trR. (C). Ramachandran diagram of model MpFADS6 constructed by trRrosetta. Figure S4. Conformational changes in MpFADS6 due to mutation of M223A.