Abstract：
:Residual dipolar couplings (RDCs) were used as restraints in fully solvated molecular dynamics simulations of reduced substrate- and carbonmonoxy-bound cytochrome P450(cam) (CYP101A1), a 414-residue soluble monomeric heme-containing camphor monooxygenase from the soil bacterium Pseudomonas putida. The (1)D(NH) residual dipolar couplings used as restraints were measured in two independent alignment media. A soft annealing protocol was used to heat the starting structures while incorporating the RDC restraints. After production dynamics, structures with the lowest total violation energies for RDC restraints were extracted to identify ensembles of conformers accessible to the enzyme in solution. The simulations result in substrate orientations different from that seen in crystallographic structures and a more open and accessible enzyme active site and largely support previously reported differences between the open and closed states of CYP101A1.
journal_name
Biochemistryjournal_title
Biochemistryauthors
Asciutto EK,Dang M,Pochapsky SS,Madura JD,Pochapsky TCdoi
10.1021/bi101820dsubject
Has Abstractpub_date
2011-03-15 00:00:00pages
1664-71issue
10eissn
0006-2960issn
1520-4995journal_volume
50pub_type
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