title: Homology modeling and docking studies of Streptomyces peucetius CYP147F1 as limonene hydroxylase.
abstract: Homology modeling of Streptomyces peucetius CYP147F1 was constructed using three cytochrome P450 structures, CYP107L1, CYPVdh, and CYPeryF, as templates. The lowest energy SPCYP147F1 model was then assessed for stereochemical quality and side-chain environment by Accelrys Discovery Studio 3.1 software. Further activesite optimization of the SPCYP147F1 was performed by molecular dynamics to generate the final SPCYP147F1 model. The substrate limonene was then docked into the model. The model-limonene complex was used to validate the active-site architecture, and functionally important residues within the substrate recognition site were identified by subsequent characterization of the secondary structure. The docking of limonene suggested that SPCYP147F1 would have broad specificity with the ligand based on the two different orientations of limonene within the active site facing to the heme. Limonene with C7 facing the heme with distance of 3.4 Angstrom from the Fe was predominant.
authors.affiliation: Institute of Biomolecule Reconstruction (iBR), Department of Pharmaceutical Engineering, SunMoon University, Asansi, Chungnam 336-708, Korea.
authors.forename: Saurabh
authors.initials: S
authors.lastname: Bhattarai
authors.forename: Kwangkyoung
authors.initials: K
authors.lastname: Liou
authors.forename: Tae-Jin
authors.initials: TJ
authors.lastname: Oh
mesh_terms: D000595:Amino Acid Sequence; D020134:Catalytic Domain; D003198:Computer Simulation; D053138:Cyclohexenes / Q000378:metabolism*; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry* / Q000378:metabolism*; D000077222:Limonene; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D010940:Plant Proteins; D011485:Protein Binding; D017386:Sequence Homology, Amino Acid; D012984:Software; D013302:Streptomyces / Q000201:enzymology*; D013729:Terpenes / Q000378:metabolism*
chemical_list: D053138:Cyclohexenes; D010940:Plant Proteins; D013729:Terpenes; D003577:Cytochrome P-450 Enzyme System; D000077222:Limonene; C120916:limonene-6-hydroxylase