• 1
    Phillips AH, Langdon RG (1962) Hepatic triphosphopyridine nucleotide-cytochrome c reductase: isolation, characterization, and kinetic studies. J Biol Chem 237:26522660.
  • 2
    Williams CH, Kamin H (1962) Microsomal triphosphopyridine nucleotide-cytochrome c reductase of liver. J Biol Chem 237:587595.
  • 3
    Laursen T, Jensen K, Möller BL (2011) Conformational changes of the NADPH-dependent Cytochrome P450 reductase in the course of electron transfer to Cytochromes P450. Biochim Biophys Acta 1814:132138.
  • 4
    Ellis J, Gutierrez A, Barsukov IL, Huang WC, Grossmann JG, Roberts GCK (2009) Domain motion in Cytochrome P450 reductase: conformational equilibria revealed by NMR and small-angle X-ray scattering. J Biol Chem 284:3662836637.
  • 5
    Guengerich FP (2005) Cytochrome P450 structure, mechanism, and biochemistry. New York: Kluwer Academic/Plenum Publishers.
  • 6
    Blom N, Gammeltoft S, Brunak S (1999) Sequence and structure-based prediction of eukaryotic protein phosphorylation sites. J Mol Biol 294:13511362.
  • 7
    Hamdane D, Xia C, Im SC, Zhang H, Kim JJP, Waskell L (2009) Structure and function of an NADPH-Cytochrome P450 oxidoreductase in an open conformation capable of reducing Cytochrome P450. J Biol Chem 284:1137411384.
  • 8
    Xia C, Panda SP, Marohnic CC, Martásek P, Masters BS, Kim JJP (2011) Structural basis for human NADPH-Cytochrome P450 oxidoreductase deficiency. Proc Natl Acad Sci USA 108:1348613491.
  • 9
    Iyanagi T, Xia C, Kim JJP (2012) NADPH-Cytochrome P450 oxidoreductase: prototypic member of the diflavin reductase family. Arch Biochem Biophys 528:7289.
  • 10
    Aigrain L, Pompon D, Moréra S, Truan G (2009) Structure of the open conformation of a functional chimeric NADPH Cytochrome P450 reductase. EMBO Rep 10:742747.
  • 11
    Vincent B, Morellet N, Fatemi F, Aigrain L, Truan G, Guittet E, Lescop E (2012) The closed and compact domain organization of the 70-kDa human Cytochrome P450 reductase in its oxidized state as revealed by NMR. J Mol Biol 420:296309.
  • 12
    Pudney CR, Khara B, Johannissen LO, Scrutton NS (2011) Coupled motions direct electrons along human microsomal P450 chains. PLoS Biol 9:e1001222.
  • 13
    Xia C, Hamdane D, Shen AL, Choi V, Kasper CB, Pearl NM, Zhang H, Im SC, Waskell L, Kim JJP (2011) Conformational changes of NADPH-Cytochrome P450 oxidoreductase are essential for catalysis and cofactor binding. J Biol Chem 286:1624616260.
  • 14
    Zhao Q, Modi S, Smith G, Paine M, McDonagh PD, Wolf CR, Tew D, Lian LY, Roberts GC, Driessen HP (1999) Crystal structure of the FMN-binding domain of human Cytochrome P450 reductase at 1.93 å resolution. Protein Sci 8:298306.
  • 15
    Cojocaru V, Balali-Mood K, Sansom MSP, Wade RC (2011) Structure and dynamics of the membrane-bound Cytochrome P450 2C9. PLoS Comput Biol 7:e1002152.
  • 16
    Aigrain L, Pompon D, Truan G (2011) Role of the interface between the FMN and FAD domains in the control of redox potential and electronic transfer of NADPH-Cytochrome P450 reductase. Biochem J 435:197206.
  • 17
    Rowland P, Blaney FE, Smyth MG, Jones JJ, Leydon VR, Oxbrow AK, Lewis CJ, Tennant MG, Modi S, Eggleston DS, Chenery RJ, Bridges AM (2006) Crystal structure of human Cytochrome P450 2D6. J Biol Chem 281:76147622.
  • 18
    de Graaf C, Oostenbrink C, Keizers PHJ, van Vugt-Lussenburg BMA, van Waterschoot RAB, Tschirret-Guth RA, Commandeur JNM, Vermeulen NPE (2007) Molecular modeling-guided site-directed mutagenesis of Cytochrome P450 2D6. Curr Drug Metab 8:5977.
  • 19
    Im SC, Waskell L (2011) The interaction of microsomal Cytochrome P450 2B4 with its redox partners, Cytochrome P450 reductase and Cytochrome b(5). Arch Biochem Biophys 507:144153.
  • 20
    Allorge D, Bréant D, Harlow J, Chowdry J, Lo-Guidice JM, Chevalier D, Cauffiez C, Lhermitte M, Blaney FE, Tucker GT, Broly F, Ellis SW (2005) Functional analysis of CYP2D6.31 variant: homology modeling suggests possible disruption of redox partner interaction by Arg440His substitution. Proteins 59:339346.
  • 21
    Nicolo C, Flück CE, Mullis PE, Pandey AV (2010) Restoration of mutant Cytochrome P450 reductase activity by external flavin. Mol Cell Endocrinol 321:245252.
  • 22
    Schmid N, Christ CD, Christen M, Eichenberger AP, van Gunsteren WF (2012) Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation. Comp Phys Commun 183:890903.
  • 23
    Hritz J, de Ruiter A, Oostenbrink C (2008) Impact of plasticity and flexibility on docking results for Cytochrome P450 2D6: a combined approach of molecular dynamics and ligand docking. J Med Chem 51:74697477.
  • 24
    Wang A, Savas U, Hsu MH, Stout CD, Johnson EF (2012) Crystal structure of human Cytochrome P450 2D6 with prinomastat bound. J Biol Chem 287:1083410843.
  • 25
    Malde AK, Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE (2011) An automated force field topology builder (ATB) and repository: Version 1.0 J Chem Theory Comput 7:40264037.
  • 26
    Schmid N, Eichenberger AP, Choutko A, Riniker S, Winger M, Mark AE, van Gunsteren WF (2011) Definition and testing of the GROMOS force-field versions 54A7 and 54B7. Eur Biophys J 40:843856.
  • 27
    Berendsen HJC, Postma JPM, van Gunsteren WF, Hermans J (1981) Interaction models for water in relation to protein hydration. Intermolecular Forces 331342.
  • 28
    Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola A, Haak JR (1984) Molecular dynamics with coupling to an external bath. J Chem Phys 81:36843690.
  • 29
    Ryckaert JP, Ciccotti G, Berendsen HJC (1977) Numerical integration of the Cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes. J Comput Phys 23:327341.
  • 30
    Berendsen HJC, van Gunsteren WF, Zwinderman HRJ, Geurtsen RG (1986) Simulations of proteins in water. Ann NY Acad Sci 482:269286.
  • 31
    Tironi IG, Sperb R, Smith PE, van Gunsteren WF (1995) A generalized reaction field method for molecular dynamics simulations. J Chem Phys 102:54515459.
  • 32
    Heinz TN, van Gunsteren WF, Hünenberger PH (2001) Comparison of four methods to compute the dielectric permittivity of liquids from molecular dynamics simulations. J Chem Phys 115:11251136.
  • 33
    Eichenberger AP, Allison JR, Dolenc J, Geerke DP, Horta BAC, Meier K, Oostenbrink C, Schmid N, Steiner D, Wang D, van Gunsteren WF (2011) GROMOS++ software for the analysis of biomolecular simulation trajectories. J Chem Theory Comput 7:33793390.
  • 34
    Kabsch W, Sander C (1983) Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features. Biopolymers 22:25772637.
  • 35
    Varshney A, Brooks FP, Wright WV (1994) Linearly scalable computation of smooth molecular surfaces. IEEE Comp Graph Appl 14:1925.
  • 36
    Humphrey W, Dalke A, Schulten K (1996) VMD – Visual Molecular Dynamics. J Mol Graph 14:3338.
  • 37
    Dijkstra EW (1959) A note on two problems in connexion with graphs. Numer Mathem 1:269271.
  • 38
    Beratan DN, Onuchic JN, Betts JN, Bowler BE, Gray HB (1990) Electron tunneling pathways in ruthenated proteins. J Amer Chem Soc 112:79157921.