메뉴 건너뛰기




Volumn 291, Issue 27, 2016, Pages 14034-14044

Insights into the tunnel mechanism of cholesteryl ester transfer protein through All-atom molecular dynamics simulations

Author keywords

[No Author keywords available]

Indexed keywords

CARDIOLOGY; CHOLESTEROL; DISEASES; ESTERS; LIPOPROTEINS; MOLECULES; PROTEINS;

EID: 84976905753     PISSN: 00219258     EISSN: 1083351X     Source Type: Journal    
DOI: 10.1074/jbc.M116.715565     Document Type: Article
Times cited : (23)

References (51)
  • 2
    • 0017384270 scopus 로고
    • High density lipoprotein as a protective factor against coronary heart disease
    • Gordon, T., Castelli, W. P., Hjortland, M. C., Kannel, W. B., and Dawber, T. R. (1977) High density lipoprotein as a protective factor against coronary heart disease. Am. J. Med.62, 707-714
    • (1977) Am. J. Med. , vol.62 , pp. 707-714
    • Gordon, T.1    Castelli, W.P.2    Hjortland, M.C.3    Kannel, W.B.4    Dawber, T.R.5
  • 4
    • 0022692378 scopus 로고
    • Plasma lipid transfer proteins
    • Tall, A. R. (1986) Plasma lipid transfer proteins. J. Lipid Res. 27, 361-367
    • (1986) J. Lipid Res. , vol.27 , pp. 361-367
    • Tall, A.R.1
  • 6
    • 0026035823 scopus 로고
    • Detection of two species of low density lipoprotein particles in cholesteryl ester transfer protein deficiency
    • Sakai, N., Matsuzawa, Y., Hirano, K., Yamashita, S., Nozaki, S., Ueyama, Y., Kubo, M., and Tarui, S. (1991) Detection of two species of low density lipoprotein particles in cholesteryl ester transfer protein deficiency. Arterioscler. Thromb. 11, 71-79
    • (1991) Arterioscler. Thromb , vol.11 , pp. 71-79
    • Sakai, N.1    Matsuzawa, Y.2    Hirano, K.3    Yamashita, S.4    Nozaki, S.5    Ueyama, Y.6    Kubo, M.7    Tarui, S.8
  • 9
    • 84867078868 scopus 로고    scopus 로고
    • Safety of inhibition of cholesteryl ester transfer protein with anacetrapib: The DEFINE study
    • Gotto, A. M., Jr., and Moon, J. E. (2012) Safety of inhibition of cholesteryl ester transfer protein with anacetrapib: the DEFINE study. Expert Rev. Cardiovasc. Ther. 10, 955-963
    • (2012) Expert Rev. Cardiovasc. Ther , vol.10 , pp. 955-963
    • Gotto, A.M.1    Moon, J.E.2
  • 10
    • 81255125373 scopus 로고    scopus 로고
    • Effects of the CETP inhibitor evacetrapib administered as monotherapy or in combination with statins on HDL and LDL cholesterol: A randomized controlled trial
    • Nicholls, S. J., Brewer, H. B., Kastelein, J. J., Krueger, K. A., Wang, M. D., Shao, M., Hu, B., McErlean, E., and Nissen, S. E. (2011) Effects of the CETP inhibitor evacetrapib administered as monotherapy or in combination with statins on HDL and LDL cholesterol: a randomized controlled trial. JAMA 306, 2099-2109
    • (2011) JAMA , vol.306 , pp. 2099-2109
    • Nicholls, S.J.1    Brewer, H.B.2    Kastelein, J.J.3    Krueger, K.A.4    Wang, M.D.5    Shao, M.6    Hu, B.7    McErlean, E.8    Nissen, S.E.9
  • 11
    • 84976890259 scopus 로고    scopus 로고
    • Lilly pulls heart drug
    • Jarvis, L. (2015) Lilly pulls heart drug. Chem. Eng. News 93, 9
    • (2015) Chem. Eng. News , vol.93 , pp. 9
    • Jarvis, L.1
  • 12
    • 0018829069 scopus 로고
    • Kinetic studies of the transfer of esterified cholesterol between human plasma low and high density lipoproteins
    • Barter, P. J., and Jones, M. E. (1980) Kinetic studies of the transfer of esterified cholesterol between human plasma low and high density lipoproteins. J. Lipid Res. 21, 238-249
    • (1980) J. Lipid Res. , vol.21 , pp. 238-249
    • Barter, P.J.1    Jones, M.E.2
  • 13
    • 0020373879 scopus 로고
    • Kinetics of plasma protein-catalyzed exchange of phosphatidylcholine and cholesteryl ester between plasma lipoproteins
    • Ihm, J., Quinn, D. M., Busch, S. J., Chataing, B., and Harmony, J. A. (1982) Kinetics of plasma protein-catalyzed exchange of phosphatidylcholine and cholesteryl ester between plasma lipoproteins. J. Lipid Res. 23, 1328-1341
    • (1982) J. Lipid Res. , vol.23 , pp. 1328-1341
    • Ihm, J.1    Quinn, D.M.2    Busch, S.J.3    Chataing, B.4    Harmony, J.A.5
  • 14
    • 0027275449 scopus 로고
    • Plasma cholesteryl ester transfer protein
    • Tall, A. R. (1993) Plasma cholesteryl ester transfer protein. J. Lipid Res. 34, 1255-1274
    • (1993) J. Lipid Res. , vol.34 , pp. 1255-1274
    • Tall, A.R.1
  • 18
    • 84873080954 scopus 로고    scopus 로고
    • Structural features of cholesteryl ester transfer protein: A molecular dynamics simulation study
    • Lei, D., Zhang, X., Jiang, S., Cai, Z., Rames, M. J., Zhang, L., Ren, G., and Zhang, S. (2013) Structural features of cholesteryl ester transfer protein: a molecular dynamics simulation study. Proteins 81, 415-425
    • (2013) Proteins , vol.81 , pp. 415-425
    • Lei, D.1    Zhang, X.2    Jiang, S.3    Cai, Z.4    Rames, M.J.5    Zhang, L.6    Ren, G.7    Zhang, S.8
  • 19
    • 84920545924 scopus 로고    scopus 로고
    • Atomistic MD simulation reveals the mechanism by which CETP penetrates into HDL enabling lipid transfer from HDL to CETP
    • Cilpa-Karhu, G., Jauhiainen, M., and Riekkola, M. L. (2015) Atomistic MD simulation reveals the mechanism by which CETP penetrates into HDL enabling lipid transfer from HDL to CETP. J. Lipid Res. 56, 98-108
    • (2015) J. Lipid Res. , vol.56 , pp. 98-108
    • Cilpa-Karhu, G.1    Jauhiainen, M.2    Riekkola, M.L.3
  • 20
    • 33646178936 scopus 로고    scopus 로고
    • Atomistic simulation studies of cholesteryl oleates: Model for the core of lipoprotein particles
    • Heikelä, M., Vattulainen, I., and Hyvönen, M. T. (2006) Atomistic simulation studies of cholesteryl oleates: model for the core of lipoprotein particles. Biophys. J. 90, 2247-2257
    • (2006) Biophys. J. , vol.90 , pp. 2247-2257
    • Heikelä, M.1    Vattulainen, I.2    Hyvönen, M.T.3
  • 21
    • 56349164647 scopus 로고    scopus 로고
    • Modeling of the triglyceride-rich core in lipoprotein particles
    • Hall, A., Repakova, J., and Vattulainen, I. (2008) Modeling of the triglyceride-rich core in lipoprotein particles. J. Phys. Chem. B 112, 13772-13782
    • (2008) J. Phys. Chem. , vol.B112 , pp. 13772-13782
    • Hall, A.1    Repakova, J.2    Vattulainen, I.3
  • 22
    • 24144443525 scopus 로고    scopus 로고
    • A molecular mechanics force field for biologically important sterols
    • Cournia, Z., Smith, J. C., and Ullmann, G. M. (2005) A molecular mechanics force field for biologically important sterols. J. Comput. Chem. 26, 1383-1399
    • (2005) J. Comput. Chem. , vol.26 , pp. 1383-1399
    • Cournia, Z.1    Smith, J.C.2    Ullmann, G.M.3
  • 23
    • 0034250744 scopus 로고    scopus 로고
    • An improved empirical potential energy function for molecular simulations of phospholipids
    • Feller, S. E., and MacKerell, A. D. (2000) An improved empirical potential energy function for molecular simulations of phospholipids. J. Phys. Chem. B 104, 7510-7515
    • (2000) J. Phys. Chem. , vol.B104 , pp. 7510-7515
    • Feller, S.E.1    MacKerell, A.D.2
  • 24
    • 0002062192 scopus 로고    scopus 로고
    • An empirical potential energy function for phospholipids: Criteria for parameter optimization and applications
    • Merz, K. M., and Roux, B., eds Birkhäuser Boston, Boston, MA
    • Schlenkrich, M., Brickmann, J., MacKerell, A. D., Jr., and Karplus, M. (1996) An empirical potential energy function for phospholipids: criteria for parameter optimization and applications, in Biological Membranes: A Molecular Perspective from Computation and Experiment (Merz, K. M., and Roux, B., eds), pp. 31- 81, Birkhäuser Boston, Boston, MA
    • (1996) Biological Membranes: A Molecular Perspective from Computation and Experiment , pp. 31-81
    • Schlenkrich, M.1    Brickmann, J.2    MacKerell, A.D.3    Karplus, M.4
  • 25
    • 0030844208 scopus 로고    scopus 로고
    • Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: Parameterization and comparison with diffraction studies
    • Feller, S. E., Yin, D., Pastor, R. W., and MacKerell, A. D., Jr. (1997) Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: parameterization and comparison with diffraction studies. Biophys. J. 73, 2269-2279
    • (1997) Biophys. J. , vol.73 , pp. 2269-2279
    • Feller, S.E.1    Yin, D.2    Pastor, R.W.3    MacKerell, A.D.4
  • 26
    • 0031820877 scopus 로고    scopus 로고
    • Phospholipid component volumes: Determination and application to bilayer structure calculations
    • Armen, R. S., Uitto, O. D., and Feller, S. E. (1998) Phospholipid component volumes: determination and application to bilayer structure calculations. Biophys. J. 75, 734-744
    • (1998) Biophys. J. , vol.75 , pp. 734-744
    • Armen, R.S.1    Uitto, O.D.2    Feller, S.E.3
  • 28
    • 5544254964 scopus 로고
    • Molecular dynamics simulation for polymers in the presence of a heat bath
    • Grest, G. S., and Kremer, K. (1986) Molecular dynamics simulation for polymers in the presence of a heat bath. Phys. Rev. A 33, 3628-3631
    • (1986) Phys. Rev , vol.A33 , pp. 3628-3631
    • Grest, G.S.1    Kremer, K.2
  • 29
    • 36449007836 scopus 로고
    • Constant pressure molecular dynamics simulation: The Langevin piston method
    • Feller, S. E., Zhang, Y., Pastor, R. W., and Brooks, B. R. (1995) Constant pressure molecular dynamics simulation: the Langevin piston method. J. Chem. Phys. 103, 4613-4621
    • (1995) J. Chem. Phys. , vol.103 , pp. 4613-4621
    • Feller, S.E.1    Zhang, Y.2    Pastor, R.W.3    Brooks, B.R.4
  • 30
    • 33846823909 scopus 로고
    • Particle mesh Ewald: An N·log(N) method for Ewald sums in large systems
    • Darden, T., York, D., and Pedersen, L. (1993) Particle mesh Ewald: an N·log(N) method for Ewald sums in large systems. J. Chem. Phys. 98, 10089-10092
    • (1993) J. Chem. Phys. , vol.98 , pp. 10089-10092
    • Darden, T.1    York, D.2    Pedersen, L.3
  • 31
    • 0029878720 scopus 로고    scopus 로고
    • VMD: Visual molecular dynamics
    • 27-28
    • Humphrey, W., Dalke, A., and Schulten, K. (1996) VMD: visual molecular dynamics. J. Mol. Graph. 14, 33-38, 27-28
    • (1996) J. Mol. Graph. , vol.14 , pp. 33-38
    • Humphrey, W.1    Dalke, A.2    Schulten, K.3
  • 32
    • 77954260902 scopus 로고    scopus 로고
    • Fpocket: Online tools for protein ensemble pocket detection and tracking
    • Schmidtke, P., Le Guilloux, V., Maupetit, J., and Tufféry, P. (2010) fpocket: online tools for protein ensemble pocket detection and tracking. Nucleic Acids Res. 38, W582-W589
    • (2010) Nucleic Acids Res , vol.38 , pp. W582-W589
    • Schmidtke, P.1    Le Guilloux, V.2    Maupetit, J.3    Tufféry, P.4
  • 34
    • 0026628813 scopus 로고
    • Reduction in the concentration and activity of plasma cholesteryl ester transfer protein by alcohol
    • Hannuksela, M., Marcel, Y. L., Kesäniemi, Y. A., and Savolainen, M. J. (1992) Reduction in the concentration and activity of plasma cholesteryl ester transfer protein by alcohol. J. Lipid Res. 33, 737-744
    • (1992) J. Lipid Res. , vol.33 , pp. 737-744
    • Hannuksela, M.1    Marcel, Y.L.2    Kesäniemi, Y.A.3    Savolainen, M.J.4
  • 35
    • 0031964114 scopus 로고    scopus 로고
    • Preferential cholesteryl ester acceptors among triglyceride-rich lipoproteins during alimentary lipemia in normolipidemic subjects
    • Lassel, T. S., Guérin, M., Auboiron, S., Chapman, M. J., and Guy-Grand, B. (1998) Preferential cholesteryl ester acceptors among triglyceride-rich lipoproteins during alimentary lipemia in normolipidemic subjects. Arterioscler. Thromb. Vasc. Biol. 18, 65-74
    • (1998) Arterioscler. Thromb. Vasc. Biol. , vol.18 , pp. 65-74
    • Lassel, T.S.1    Guérin, M.2    Auboiron, S.3    Chapman, M.J.4    Guy-Grand, B.5
  • 36
    • 0020475449 scopus 로고
    • A simple method for displaying the hydropathic character of a protein
    • Kyte, J., and Doolittle, R. F. (1982) A simple method for displaying the hydropathic character of a protein. J. Mol. Biol. 157, 105-132
    • (1982) J. Mol. Biol. , vol.157 , pp. 105-132
    • Kyte, J.1    Doolittle, R.F.2
  • 37
    • 84938910994 scopus 로고    scopus 로고
    • Refinement of generalized Born implicit solvation parameters for nucleic acids and their complexes with proteins
    • Nguyen, H., Pérez, A., Bermeo, S., and Simmerling, C. (2015) Refinement of generalized Born implicit solvation parameters for nucleic acids and their complexes with proteins. J. Chem. Theory Comput. 11, 3714-3728
    • (2015) J. Chem. Theory Comput. , vol.11 , pp. 3714-3728
    • Nguyen, H.1    Pérez, A.2    Bermeo, S.3    Simmerling, C.4
  • 38
    • 84900836393 scopus 로고    scopus 로고
    • Design and application of implicit solvent models in biomolecular simulations
    • Kleinjung, J., and Fraternali, F. (2014) Design and application of implicit solvent models in biomolecular simulations. Curr. Opin. Struct. Biol. 25, 126-134
    • (2014) Curr. Opin. Struct. Biol , vol.25 , pp. 126-134
    • Kleinjung, J.1    Fraternali, F.2
  • 39
    • 84873839505 scopus 로고    scopus 로고
    • Prediction, refinement, and persistency of transmembrane helix dimers in lipid bilayers using implicit and explicit solvent/lipid representations: Microsecond molecular dynamics simulations of ErbB1/B2 and EphA1
    • Zhang, L., Sodt, A. J., Venable, R. M., Pastor, R. W., and Buck, M. (2013) Prediction, refinement, and persistency of transmembrane helix dimers in lipid bilayers using implicit and explicit solvent/lipid representations: microsecond molecular dynamics simulations of ErbB1/B2 and EphA1. Proteins 81, 365-376
    • (2013) Proteins , vol.81 , pp. 365-376
    • Zhang, L.1    Sodt, A.J.2    Venable, R.M.3    Pastor, R.W.4    Buck, M.5
  • 40
    • 0034669402 scopus 로고    scopus 로고
    • Structure of low density lipoprotein (LDL) particles: Basis for understanding molecular changes in modified LDL
    • Hevonoja, T., Pentikäinen, M. O., Hyvönen, M. T., Kovanen, P. T., and Ala-Korpela, M. (2000) Structure of low density lipoprotein (LDL) particles: basis for understanding molecular changes in modified LDL. Biochim. Biophys. Acta 1488, 189-210
    • (2000) Biochim. Biophys. Acta , vol.1488 , pp. 189-210
    • Hevonoja, T.1    Pentikäinen, M.O.2    Hyvönen, M.T.3    Kovanen, P.T.4    Ala-Korpela, M.5
  • 42
    • 0026808542 scopus 로고
    • Adsorption of apolipoprotein A-IV to phospholipid monolayers spread at the air/water interface. A model for its labile binding to high density lipoproteins
    • Weinberg, R. B., Ibdah, J. A., and Phillips, M. C. (1992) Adsorption of apolipoprotein A-IV to phospholipid monolayers spread at the air/water interface. A model for its labile binding to high density lipoproteins. J. Biol. Chem. 267, 8977-8983
    • (1992) J. Biol. Chem. , vol.267 , pp. 8977-8983
    • Weinberg, R.B.1    Ibdah, J.A.2    Phillips, M.C.3
  • 43
    • 0024963557 scopus 로고
    • Molecular packing of high-density and low-density lipoprotein surface lipids and apolipopro-tein A-I binding
    • Ibdah, J. A., Lund-Katz, S., and Phillips, M. C. (1989) Molecular packing of high-density and low-density lipoprotein surface lipids and apolipopro-tein A-I binding. Biochemistry 28, 1126-1133
    • (1989) Biochemistry , vol.28 , pp. 1126-1133
    • Ibdah, J.A.1    Lund-Katz, S.2    Phillips, M.C.3
  • 44
    • 0025641122 scopus 로고
    • Oxidation of cholesterol in low density and high density lipoproteins by cholesterol oxidase
    • Slotte, J. P., and Grönberg, L. (1990) Oxidation of cholesterol in low density and high density lipoproteins by cholesterol oxidase. J. Lipid Res. 31, 2235-2242
    • (1990) J. Lipid Res. , vol.31 , pp. 2235-2242
    • Slotte, J.P.1    Grönberg, L.2
  • 47
    • 84861152869 scopus 로고    scopus 로고
    • Sequence-specific recognition of cancer drug-DNA adducts by HMGB1a repair protein
    • Elder, R. M., and Jayaraman, A. (2012) Sequence-specific recognition of cancer drug-DNA adducts by HMGB1a repair protein. Biophys. J. 102, 2331-2338
    • (2012) Biophys J , vol.102 , pp. 2331-2338
    • Elder, R.M.1    Jayaraman, A.2
  • 48
    • 0027528310 scopus 로고
    • Point mutagenesis of carboxyl-terminal amino acids of cholesteryl ester transfer protein. Opposite faces of an amphipathic helix important for cholesteryl ester transfer or for binding neutralizing antibody
    • Wang, S., Wang, X., Deng, L., Rassart, E., Milne, R. W., and Tall, A. R. (1993) Point mutagenesis of carboxyl-terminal amino acids of cholesteryl ester transfer protein. Opposite faces of an amphipathic helix important for cholesteryl ester transfer or for binding neutralizing antibody. J. Biol. Chem. 268, 1955-1959
    • (1993) J. Biol. Chem. , vol.268 , pp. 1955-1959
    • Wang, S.1    Wang, X.2    Deng, L.3    Rassart, E.4    Milne, R.W.5    Tall, A.R.6
  • 50
    • 0021770878 scopus 로고
    • Kinetics of phosphatidylcholine and lysophosphatidylcholine exchange between unilamellar vesicles
    • McLean, L. R., and Phillips, M. C. (1984) Kinetics of phosphatidylcholine and lysophosphatidylcholine exchange between unilamellar vesicles. Biochemistry 23, 4624-4630
    • (1984) Biochemistry , vol.23 , pp. 4624-4630
    • McLean, L.R.1    Phillips, M.C.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.