Structural features of the inactive and active states of the melanin-concentrating hormone receptors: Insights from molecular simulations (538 views)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2004 Sep 15; 56(3): 430-448.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 4.429, 5-year impact factor: 2.964
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-3142779088&partnerID=40&md5=554eb0ed57423f730a793fd97109ec66
Keywords: Comparative Molecular Dynamics, Gpcrs, Inactive And Active States, Mchrs, Hormone Receptor, Melanin Concentrating Hormone, Melanin Concentrating Hormone Receptor, Receptor Blocking Agent, Unclassified Drug, Amino Acid Sequence, Article, Complex Formation, Conformational Transition, Hormone Receptor Interaction, Molecular Model, Priority Journal, Protein Conformation, Amino Acid Motifs, Binding Sites, Biphenyl Compounds, Chemistry, Physical, Computer Simulation, Hydrogen Bonding, Hypothalamic Hormones, Ligands, Chemical, Molecular Sequence Data, Naphthalenes, Peptide Fragments, Pituitary Hormones, Protein Structure, Secondary, G-Protein-Coupled, Somatostatin, Rhodopsin, Sequence Deletion, Sequence Homology, Thermodynamics,
Affiliations:
*** IBB - CNR ***
Department of Chemistry, Univ. of Modena and Reggio Emilia, Modena, Italy
Ist. di Biostrutture/Bioimmagini CNR, Napoli, Italy
Dulbecco Telethon Institute, Department of Chemistry, Univ. of Modena and Reggio Emilia, Modena, Italy
References:
Bockaert, J., Pin, J.P., Molecular tinkering of G protein-coupled receptors: An evolutionary success (1999) EMBO J, 18, pp. 1723-172
Gether, U., Uncovering molecular mechanisms involved in activation of G protein-coupled receptors (2000) Endocr Rev, 21, pp. 90-113. , and references therein
Palczewski, K., Kumasaka, T., Hori, T., Behnke, C.A., Motoshima, H., Fox, B.A., Le Trong, I., Miyano, M., Crystal structure of rhodopsin: A G protein-coupled receptor (2000) Science, 289, pp. 739-745
Bachner, D., Kreienkamp, H., Weise, C., Buck, F., Richter, D., Identification of melanin concentrating hormone (MCH) as the natural ligand for the orphan somatostatin-like receptor 1 (SLC-1) (1999) FEBS Lett, 457, pp. 522-524
Chambers, J., Ames, R.S., Bergsma, D., Muir, A., Fitzgerald, L.R., Hervieu, G., Dytko, G.M., Sarau, H.M., Melanin-concentrating hormone is the cognate ligand for the orphan G-protein-coupled receptor SLC-1 (1999) Nature, 400, pp. 261-265
Lembo, P., Grazzini, E., Cao, J., Hubatsch, D., Pelletier, M., Hoffert, C., St-Onge, S., Walker, P., The receptor for the orexigenic peptide melanin-concentrating hormone is a G protein-coupled receptor (1999) Nat Cell Biol, 1, pp. 267-271
Saito, Y., Nothacker, H.-P., Wang, Z., Lin, S.H.S., Leslie, F., Civelli, O., Molecular characterization of the melanin-concentrating hormone receptor (1999) Nature, 400, pp. 265-269
Boutin, J.A., Suply, T., Audinot, V., Rodriguez, M., Beauverger, P., Nicolas, J.-P., Galizzi, J.-P., Fauchere, J.-L., Melanin-concentrating hormone and its receptors: State of the art (2002) Can J Physiol Pharmacol, 80, pp. 388-395. , and references therein
Qu, D., Ludwig, D.S., Gammeltoft, S., Piper, M., Pelleymounter, M.A., Cullen, M.J., Mathes, W.F., Maratos-Flier, E., A role for melanin-concentrating hormone in the central regulation of feeding behaviour (1996) Nature, 380, pp. 243-247
Mori, M., Harada, M., Terao, Y., Sugo, T., Wanabe, T., Shimomura, Y., Abe, M., Fujino, M., Cloning of a novel G protein-coupled receptor, SLT, a subtype of the melanin-concentrating hormone receptor (2001) Biochem Biophys Res Commun, 283, pp. 1013-1018
Hill, J., Duckworth, M., Murdock, P., Rennie, G., Sabido-David, C., Ames, R.S., Szekeres, P., Muir, A.I., Molecular cloning and functional characterization of MCH2, a novel human MCH receptor (2001) J Biol Chem, 276, pp. 20125-20129
Sailer, A.W., Sano, H., Zeng, Z., McDonald, T.P., Pan, J., Pong, S.S., Feighner, S.D., Liu, Q., Identification and characterization of a second melanin-concentrating hormone receptor, MCH-2R (2001) Proc Natl Acad Sci USA, 98, pp. 7564-7569
MacDonald, D., Mugolo, N., Zhang, R., Durkin, J.P., Yao, X., Strader, C.D., Graziano, M.P., Molecular characterization of the melanin-concentrating hormone/receptor complex: Identification of critical residues involved in binding and activation (2000) Mol Pharmacol, 58, pp. 217-225
Bednarek, M.A., Feighner, S.D., Hreniuk, D.L., Palyha, O.C., Morin, N.R., Sadowski, S.J., MacNeil, D.J., Van Der Ploeg, L.H.J., Short segment of human melanin-concentrating hormone that is sufficient for full activation of human melanin-concentrating hormone receptors 1 and 2 (2001) Biochemistry, 40, pp. 9379-9386
Brown, D.W., Campbell, M.M., Kinsman, R.G., White, P.D., Moss, C.A., Osguthorpe, D.J., Paul, P.K., Baker, B.I., Melanin-concentrating hormone: A structural and conformational study based on synthesis, biological activity, high-field NMR, and molecular modeling techniques (1990) Biopolymers, 29, pp. 609-622
Paul, P.K.C., Dauber-Osguthorpe, P., Campbell, M.M., Brown, D.W., Kinsman, R.G., Moss, C., Osguthorpe, D.J., Accessible conformations of melanin-concentrating hormone: A molecular dynamics approach (1990) Biopolymers, 29, pp. 623-637
Vitale, R.M., Zaccaro, L., Di Blasio, B., Fattorusso, R., Isernia, C., Amodeo, P., Pedone, C., Saviano, M., Conformational features of human melanin-concentrating hormone: A NMR and computational analysis (2003) ChemBioChem, 4, pp. 73-81
Teller, D.C., Okada, T., Behnke, C.A., Palczewski, C., Advances in determination of a high resolution three dimensional structure of rhodopsin, a model of G protein coupled receptors (GPCRs) (2001) Biochemistry, 40, pp. 7761-7772
Fanelli, F., Menziani, M.C., De Benedetti, P.G., Computer simulations of signal transduction mechanism in α1b-adrenergic and m3-muscarinic receptors (1995) Prot Eng, 8, pp. 557-564
Scheer, A., Fanelli, F., Costa, T., De Benedetti, P.G., Cotecchia, S., Constitutively active mutants of the α1B-adrenergic receptor: Role of highly conserved polar amino acids in receptor activation (1996) EMBO J, 15, pp. 3566-3578
Fanelli, F., Barbier, P., Zanchetta, D., De Benedetti, P.G., Chini, B., Activation mechanism of human oxytocin receptor: A combined study of experimental and computer-simulated mutagenesis (1999) Mol Pharmacol, 56, pp. 214-225
Fanelli, F., Theoretical study on mutation-induced activation of the luteinizing hormone receptor (2000) J Mol Biol, 296, pp. 1333-1351
Greasley, P.J., Fanelli, F., Scheer, A., Abuin, L., Nenniger-Tosato, M., De Benedetti, P.G., Cotecchia, S., Mutational and computational analysis of the α1b- adrenergic receptor: Involvement of basic and hydrophobic residues in receptor activation and G protein coupling (2001) J Biol Chem, 276, pp. 6485-6494
Angelova, K., Fanelli, F., Puett, D., Engineered and simulated mutations in transmembrane helices 6 and 7 of the lutropin receptor: A model for constitutive and ligand-mediated receptor activation (2002) J Biol Chem, 277, pp. 32202-32213
Seeber, M., De Benedetti, P.G., Fanelli, F., Molecular dynamics simulations of the ligand-induced chemical information transfer in the 5-HT1A receptor (2003) J Chem Inf Comput Sci, 43, pp. 1520-1531
Takekawa, S., Asami, A., Ishihara, Y., Terauchi, J., Kato, K., Shimomura, Y., Mori, M., Fujino, M., T-226296: A novel, orally active and selective melanin-concentrating hormone receptor antagonist (2002) Eur J Pharmacol, 438, pp. 129-135
Sali, A., Blundell, T.L., Comparative protein modelling by satisfaction of spatial restraints (1993) J Mol Biol, 234, pp. 779-815
Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S., Karplus, M., CHARMML: A program for macromolecular energy, minimization and dynamics calculations (1983) J Comput Chem, 4, pp. 187-217
MacKerell Jr., A.D., Bashford, D., Bellott, M., Dunbrack Jr., R.L., Evanseck, J.D., Field, M.J., Fischer, S., Karplus, M., All-atom empirical potential for molecular modeling and dynamics studies of proteins (1998) J Phys Chem B, 102, pp. 3586-3616
Ballesteros, J.A., Weinstein, H., Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors (1995) Methods Neurosci, 25, pp. 366-428
Farrens, D.L., Altenbach, C., Yang, K., Hubbell, W.L., Khorana, H.G., Requirement of rigid-body motion of transmembrane helices for light activation of rhodopsin (1996) Science, 274, pp. 768-770
Chothia, C., Lesk, A.M., The relation between the divergence of sequence and structure in proteins (1986) EMBO J, 5, pp. 823-826
Chen, S., Xu, M., Lin, F., Lee, D., Riek, P., Graham, R.M., Phe310 in transmembrane VI of the α1b- adrenergic receptor is a key switch residue involved in activation and catecholamine ring aromatic bonding (1999) J Biol Chem, 274, pp. 16320-16330
Cavalli, A., Fanelli, F., Taddei, C., De Benedetti, P.G., Cotecchia, S., Amino acids of the α1B-adrenergic receptor involved in agonist binding: Further differences in docking catecholamines to receptor subtypes (1996) FEBS Lett, 399, pp. 9-13
Dewar, M.J.S., Zoebisch, E.G., Healey, E.F., Stewart, J.J.P., AM1: A new general purpose quantum mechanical molecular model (1985) J Am Chem Soc, 107, pp. 3902-3909
Okada, T., Fujiyoshi, Y., Silow, M., Navarro, J., Landau, E.M., Shichida, Y., Functional role of internal water molecules in rhodopsin revealed by X-ray crystallography (2002) Proc Natl Acad Sci USA, 99, pp. 5982-5987
Ghanouni, P., Steenhuis, J.J., Farrens, D.L., Kobilka, B.K., Agonist-induced conformational changes in the G-protein-coupling domain of the β2 adrenergic receptor (2001) Proc Natl Acad Sci USA, 98, pp. 5997-6002
Shapiro, D.A., Kristiansen, K., Weiner, D.M., Kroeze, W.K., Roth, B.L.J., Evidence for a model of agonist induced activation of 5-hydroxytryptamine 2A serotonin receptors that involves the disruption of a strong ionic interaction between helices 3 and 6 (2002) J Biol Chem, 277, pp. 11441-11449
Visiers, I., Ebersole, B., Dracheva, S., Ballesteros, J., Sealfon, S.C., Weinstein, H., Structural motifs as functional microdomains in G protein coupled receptors: Energetic considerations in the mechanism of activation of the serotonin 5-HT2A receptor by disruption of the ionic lock of the arginine cage (2002) Int J Quant Chem, 88, pp. 65-75
Elling, C.E., Thirstrup, K., Holst, B., Schwartz, T.W., Conversion of agonist site to metal-ion chelator site in the β2-adrenergic receptor (1999) Proc Natl Acad Sci USA, 96, pp. 12322-12327
Holst, B., Elling, C.E., Schwartz, T.W., Partial agonism through a zinc-ion switch constructed between transmembrane domains III and VII in the tachykinin NK1 receptor (2000) Mol Pharmacol, 58, pp. 263-270
Javitch, J.A., Ballesteros, J.A., Weinstein, H., Chen, J., A cluster of aromatic residues in the sixth membrane-spanning segment of the dopamine D2 receptor is accessible in the binding-site crevice (1998) Biochemistry, 37, pp. 998-1006
Meng, E.C., Bourne, H., Receptor activation: What does rhodopsin structure tell us? (2001) Trends Pharmacol Sci, 22, pp. 587-593. , and references therein
Fritze, O., Filipek, S., Kuksa, V., Palczewski, K., Hofmann, K.P., Ernst, O.P., Role of the conserved NPxxY(x)5.6F motif in the rhodopsin ground state and during activation (2003) Proc Natl Acad Sci USA, 100, pp. 2290-2295
Yu, H., Kono, M., Oprian, D.D., State dependent disulfide cross-linking in rhodopsin (1999) Biochemistry, 38, pp. 12028-12032
Sansom, M.S.P., Weinstein, H., Hinges, swilves and switches: The role of prolines in signalling via transmembrane α-helices (2000) Trends Pharm Sci, 21, pp. 445-451. , and references therein
Schutz, C.N., Warshel, A., What are the dielectric "constants" of proteins and how to validate electrostatic models? (2001) Proteins, 44, pp. 400-417. , and references therein
Boutin, J. A., Suply, T., Audinot, V., Rodriguez, M., Beauverger, P., Nicolas, J. -P., Galizzi, J. -P., Fauchere, J. -L., Melanin-concentrating hormone and its receptors: State of the art (2002) Can J Physiol Pharmacol, 80, pp. 388-395. , and references therein
Qu, D., Ludwig, D. S., Gammeltoft, S., Piper, M., Pelleymounter, M. A., Cullen, M. J., Mathes, W. F., Maratos-Flier, E., A role for melanin-concentrating hormone in the central regulation of feeding behaviour (1996) Nature, 380, pp. 243-247
Sailer, A. W., Sano, H., Zeng, Z., McDonald, T. P., Pan, J., Pong, S. S., Feighner, S. D., Liu, Q., Identification and characterization of a second melanin-concentrating hormone receptor, MCH-2R (2001) Proc Natl Acad Sci USA, 98, pp. 7564-7569
Bednarek, M. A., Feighner, S. D., Hreniuk, D. L., Palyha, O. C., Morin, N. R., Sadowski, S. J., MacNeil, D. J., Van Der Ploeg, L. H. J., Short segment of human melanin-concentrating hormone that is sufficient for full activation of human melanin-concentrating hormone receptors 1 and 2 (2001) Biochemistry, 40, pp. 9379-9386
Brown, D. W., Campbell, M. M., Kinsman, R. G., White, P. D., Moss, C. A., Osguthorpe, D. J., Paul, P. K., Baker, B. I., Melanin-concentrating hormone: A structural and conformational study based on synthesis, biological activity, high-field NMR, and molecular modeling techniques (1990) Biopolymers, 29, pp. 609-622
Paul, P. K. C., Dauber-Osguthorpe, P., Campbell, M. M., Brown, D. W., Kinsman, R. G., Moss, C., Osguthorpe, D. J., Accessible conformations of melanin-concentrating hormone: A molecular dynamics approach (1990) Biopolymers, 29, pp. 623-637
Vitale, R. M., Zaccaro, L., Di Blasio, B., Fattorusso, R., Isernia, C., Amodeo, P., Pedone, C., Saviano, M., Conformational features of human melanin-concentrating hormone: A NMR and computational analysis (2003) ChemBioChem, 4, pp. 73-81
Teller, D. C., Okada, T., Behnke, C. A., Palczewski, C., Advances in determination of a high resolution three dimensional structure of rhodopsin, a model of G protein coupled receptors (GPCRs) (2001) Biochemistry, 40, pp. 7761-7772
Greasley, P. J., Fanelli, F., Scheer, A., Abuin, L., Nenniger-Tosato, M., De Benedetti, P. G., Cotecchia, S., Mutational and computational analysis of the 1b- adrenergic receptor: Involvement of basic and hydrophobic residues in receptor activation and G protein coupling (2001) J Biol Chem, 276, pp. 6485-6494
Brooks, B. R., Bruccoleri, R. E., Olafson, B. D., States, D. J., Swaminathan, S., Karplus, M., CHARMML: A program for macromolecular energy, minimization and dynamics calculations (1983) J Comput Chem, 4, pp. 187-217
MacKerell Jr., A. D., Bashford, D., Bellott, M., Dunbrack Jr., R. L., Evanseck, J. D., Field, M. J., Fischer, S., Karplus, M., All-atom empirical potential for molecular modeling and dynamics studies of proteins (1998) J Phys Chem B, 102, pp. 3586-3616
Ballesteros, J. A., Weinstein, H., Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors (1995) Methods Neurosci, 25, pp. 366-428
Farrens, D. L., Altenbach, C., Yang, K., Hubbell, W. L., Khorana, H. G., Requirement of rigid-body motion of transmembrane helices for light activation of rhodopsin (1996) Science, 274, pp. 768-770
Dewar, M. J. S., Zoebisch, E. G., Healey, E. F., Stewart, J. J. P., AM1: A new general purpose quantum mechanical molecular model (1985) J Am Chem Soc, 107, pp. 3902-3909
Shapiro, D. A., Kristiansen, K., Weiner, D. M., Kroeze, W. K., Roth, B. L. J., Evidence for a model of agonist induced activation of 5-hydroxytryptamine 2A serotonin receptors that involves the disruption of a strong ionic interaction between helices 3 and 6 (2002) J Biol Chem, 277, pp. 11441-11449
Elling, C. E., Thirstrup, K., Holst, B., Schwartz, T. W., Conversion of agonist site to metal-ion chelator site in the 2-adrenergic receptor (1999) Proc Natl Acad Sci USA, 96, pp. 12322-12327
Javitch, J. A., Ballesteros, J. A., Weinstein, H., Chen, J., A cluster of aromatic residues in the sixth membrane-spanning segment of the dopamine D2 receptor is accessible in the binding-site crevice (1998) Biochemistry, 37, pp. 998-1006
Meng, E. C., Bourne, H., Receptor activation: What does rhodopsin structure tell us? (2001) Trends Pharmacol Sci, 22, pp. 587-593. , and references therein
Sansom, M. S. P., Weinstein, H., Hinges, swilves and switches: The role of prolines in signalling via transmembrane -helices (2000) Trends Pharm Sci, 21, pp. 445-451. , and references therein
Schutz, C. N., Warshel, A., What are the dielectric "constants" of proteins and how to validate electrostatic models? (2001) Proteins, 44, pp. 400-417. , and references therein
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2004 Sep 15; 56(3): 430-448.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 4.429, 5-year impact factor: 2.964
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-3142779088&partnerID=40&md5=554eb0ed57423f730a793fd97109ec66
Keywords: Comparative Molecular Dynamics, Gpcrs, Inactive And Active States, Mchrs, Hormone Receptor, Melanin Concentrating Hormone, Melanin Concentrating Hormone Receptor, Receptor Blocking Agent, Unclassified Drug, Amino Acid Sequence, Article, Complex Formation, Conformational Transition, Hormone Receptor Interaction, Molecular Model, Priority Journal, Protein Conformation, Amino Acid Motifs, Binding Sites, Biphenyl Compounds, Chemistry, Physical, Computer Simulation, Hydrogen Bonding, Hypothalamic Hormones, Ligands, Chemical, Molecular Sequence Data, Naphthalenes, Peptide Fragments, Pituitary Hormones, Protein Structure, Secondary, G-Protein-Coupled, Somatostatin, Rhodopsin, Sequence Deletion, Sequence Homology, Thermodynamics,
Affiliations:
*** IBB - CNR ***
Department of Chemistry, Univ. of Modena and Reggio Emilia, Modena, Italy
Ist. di Biostrutture/Bioimmagini CNR, Napoli, Italy
Dulbecco Telethon Institute, Department of Chemistry, Univ. of Modena and Reggio Emilia, Modena, Italy
References:
Bockaert, J., Pin, J.P., Molecular tinkering of G protein-coupled receptors: An evolutionary success (1999) EMBO J, 18, pp. 1723-172
Gether, U., Uncovering molecular mechanisms involved in activation of G protein-coupled receptors (2000) Endocr Rev, 21, pp. 90-113. , and references therein
Palczewski, K., Kumasaka, T., Hori, T., Behnke, C.A., Motoshima, H., Fox, B.A., Le Trong, I., Miyano, M., Crystal structure of rhodopsin: A G protein-coupled receptor (2000) Science, 289, pp. 739-745
Bachner, D., Kreienkamp, H., Weise, C., Buck, F., Richter, D., Identification of melanin concentrating hormone (MCH) as the natural ligand for the orphan somatostatin-like receptor 1 (SLC-1) (1999) FEBS Lett, 457, pp. 522-524
Chambers, J., Ames, R.S., Bergsma, D., Muir, A., Fitzgerald, L.R., Hervieu, G., Dytko, G.M., Sarau, H.M., Melanin-concentrating hormone is the cognate ligand for the orphan G-protein-coupled receptor SLC-1 (1999) Nature, 400, pp. 261-265
Lembo, P., Grazzini, E., Cao, J., Hubatsch, D., Pelletier, M., Hoffert, C., St-Onge, S., Walker, P., The receptor for the orexigenic peptide melanin-concentrating hormone is a G protein-coupled receptor (1999) Nat Cell Biol, 1, pp. 267-271
Saito, Y., Nothacker, H.-P., Wang, Z., Lin, S.H.S., Leslie, F., Civelli, O., Molecular characterization of the melanin-concentrating hormone receptor (1999) Nature, 400, pp. 265-269
Boutin, J.A., Suply, T., Audinot, V., Rodriguez, M., Beauverger, P., Nicolas, J.-P., Galizzi, J.-P., Fauchere, J.-L., Melanin-concentrating hormone and its receptors: State of the art (2002) Can J Physiol Pharmacol, 80, pp. 388-395. , and references therein
Qu, D., Ludwig, D.S., Gammeltoft, S., Piper, M., Pelleymounter, M.A., Cullen, M.J., Mathes, W.F., Maratos-Flier, E., A role for melanin-concentrating hormone in the central regulation of feeding behaviour (1996) Nature, 380, pp. 243-247
Mori, M., Harada, M., Terao, Y., Sugo, T., Wanabe, T., Shimomura, Y., Abe, M., Fujino, M., Cloning of a novel G protein-coupled receptor, SLT, a subtype of the melanin-concentrating hormone receptor (2001) Biochem Biophys Res Commun, 283, pp. 1013-1018
Hill, J., Duckworth, M., Murdock, P., Rennie, G., Sabido-David, C., Ames, R.S., Szekeres, P., Muir, A.I., Molecular cloning and functional characterization of MCH2, a novel human MCH receptor (2001) J Biol Chem, 276, pp. 20125-20129
Sailer, A.W., Sano, H., Zeng, Z., McDonald, T.P., Pan, J., Pong, S.S., Feighner, S.D., Liu, Q., Identification and characterization of a second melanin-concentrating hormone receptor, MCH-2R (2001) Proc Natl Acad Sci USA, 98, pp. 7564-7569
MacDonald, D., Mugolo, N., Zhang, R., Durkin, J.P., Yao, X., Strader, C.D., Graziano, M.P., Molecular characterization of the melanin-concentrating hormone/receptor complex: Identification of critical residues involved in binding and activation (2000) Mol Pharmacol, 58, pp. 217-225
Bednarek, M.A., Feighner, S.D., Hreniuk, D.L., Palyha, O.C., Morin, N.R., Sadowski, S.J., MacNeil, D.J., Van Der Ploeg, L.H.J., Short segment of human melanin-concentrating hormone that is sufficient for full activation of human melanin-concentrating hormone receptors 1 and 2 (2001) Biochemistry, 40, pp. 9379-9386
Brown, D.W., Campbell, M.M., Kinsman, R.G., White, P.D., Moss, C.A., Osguthorpe, D.J., Paul, P.K., Baker, B.I., Melanin-concentrating hormone: A structural and conformational study based on synthesis, biological activity, high-field NMR, and molecular modeling techniques (1990) Biopolymers, 29, pp. 609-622
Paul, P.K.C., Dauber-Osguthorpe, P., Campbell, M.M., Brown, D.W., Kinsman, R.G., Moss, C., Osguthorpe, D.J., Accessible conformations of melanin-concentrating hormone: A molecular dynamics approach (1990) Biopolymers, 29, pp. 623-637
Vitale, R.M., Zaccaro, L., Di Blasio, B., Fattorusso, R., Isernia, C., Amodeo, P., Pedone, C., Saviano, M., Conformational features of human melanin-concentrating hormone: A NMR and computational analysis (2003) ChemBioChem, 4, pp. 73-81
Teller, D.C., Okada, T., Behnke, C.A., Palczewski, C., Advances in determination of a high resolution three dimensional structure of rhodopsin, a model of G protein coupled receptors (GPCRs) (2001) Biochemistry, 40, pp. 7761-7772
Fanelli, F., Menziani, M.C., De Benedetti, P.G., Computer simulations of signal transduction mechanism in α1b-adrenergic and m3-muscarinic receptors (1995) Prot Eng, 8, pp. 557-564
Scheer, A., Fanelli, F., Costa, T., De Benedetti, P.G., Cotecchia, S., Constitutively active mutants of the α1B-adrenergic receptor: Role of highly conserved polar amino acids in receptor activation (1996) EMBO J, 15, pp. 3566-3578
Fanelli, F., Barbier, P., Zanchetta, D., De Benedetti, P.G., Chini, B., Activation mechanism of human oxytocin receptor: A combined study of experimental and computer-simulated mutagenesis (1999) Mol Pharmacol, 56, pp. 214-225
Fanelli, F., Theoretical study on mutation-induced activation of the luteinizing hormone receptor (2000) J Mol Biol, 296, pp. 1333-1351
Greasley, P.J., Fanelli, F., Scheer, A., Abuin, L., Nenniger-Tosato, M., De Benedetti, P.G., Cotecchia, S., Mutational and computational analysis of the α1b- adrenergic receptor: Involvement of basic and hydrophobic residues in receptor activation and G protein coupling (2001) J Biol Chem, 276, pp. 6485-6494
Angelova, K., Fanelli, F., Puett, D., Engineered and simulated mutations in transmembrane helices 6 and 7 of the lutropin receptor: A model for constitutive and ligand-mediated receptor activation (2002) J Biol Chem, 277, pp. 32202-32213
Seeber, M., De Benedetti, P.G., Fanelli, F., Molecular dynamics simulations of the ligand-induced chemical information transfer in the 5-HT1A receptor (2003) J Chem Inf Comput Sci, 43, pp. 1520-1531
Takekawa, S., Asami, A., Ishihara, Y., Terauchi, J., Kato, K., Shimomura, Y., Mori, M., Fujino, M., T-226296: A novel, orally active and selective melanin-concentrating hormone receptor antagonist (2002) Eur J Pharmacol, 438, pp. 129-135
Sali, A., Blundell, T.L., Comparative protein modelling by satisfaction of spatial restraints (1993) J Mol Biol, 234, pp. 779-815
Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S., Karplus, M., CHARMML: A program for macromolecular energy, minimization and dynamics calculations (1983) J Comput Chem, 4, pp. 187-217
MacKerell Jr., A.D., Bashford, D., Bellott, M., Dunbrack Jr., R.L., Evanseck, J.D., Field, M.J., Fischer, S., Karplus, M., All-atom empirical potential for molecular modeling and dynamics studies of proteins (1998) J Phys Chem B, 102, pp. 3586-3616
Ballesteros, J.A., Weinstein, H., Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors (1995) Methods Neurosci, 25, pp. 366-428
Farrens, D.L., Altenbach, C., Yang, K., Hubbell, W.L., Khorana, H.G., Requirement of rigid-body motion of transmembrane helices for light activation of rhodopsin (1996) Science, 274, pp. 768-770
Chothia, C., Lesk, A.M., The relation between the divergence of sequence and structure in proteins (1986) EMBO J, 5, pp. 823-826
Chen, S., Xu, M., Lin, F., Lee, D., Riek, P., Graham, R.M., Phe310 in transmembrane VI of the α1b- adrenergic receptor is a key switch residue involved in activation and catecholamine ring aromatic bonding (1999) J Biol Chem, 274, pp. 16320-16330
Cavalli, A., Fanelli, F., Taddei, C., De Benedetti, P.G., Cotecchia, S., Amino acids of the α1B-adrenergic receptor involved in agonist binding: Further differences in docking catecholamines to receptor subtypes (1996) FEBS Lett, 399, pp. 9-13
Dewar, M.J.S., Zoebisch, E.G., Healey, E.F., Stewart, J.J.P., AM1: A new general purpose quantum mechanical molecular model (1985) J Am Chem Soc, 107, pp. 3902-3909
Okada, T., Fujiyoshi, Y., Silow, M., Navarro, J., Landau, E.M., Shichida, Y., Functional role of internal water molecules in rhodopsin revealed by X-ray crystallography (2002) Proc Natl Acad Sci USA, 99, pp. 5982-5987
Ghanouni, P., Steenhuis, J.J., Farrens, D.L., Kobilka, B.K., Agonist-induced conformational changes in the G-protein-coupling domain of the β2 adrenergic receptor (2001) Proc Natl Acad Sci USA, 98, pp. 5997-6002
Shapiro, D.A., Kristiansen, K., Weiner, D.M., Kroeze, W.K., Roth, B.L.J., Evidence for a model of agonist induced activation of 5-hydroxytryptamine 2A serotonin receptors that involves the disruption of a strong ionic interaction between helices 3 and 6 (2002) J Biol Chem, 277, pp. 11441-11449
Visiers, I., Ebersole, B., Dracheva, S., Ballesteros, J., Sealfon, S.C., Weinstein, H., Structural motifs as functional microdomains in G protein coupled receptors: Energetic considerations in the mechanism of activation of the serotonin 5-HT2A receptor by disruption of the ionic lock of the arginine cage (2002) Int J Quant Chem, 88, pp. 65-75
Elling, C.E., Thirstrup, K., Holst, B., Schwartz, T.W., Conversion of agonist site to metal-ion chelator site in the β2-adrenergic receptor (1999) Proc Natl Acad Sci USA, 96, pp. 12322-12327
Holst, B., Elling, C.E., Schwartz, T.W., Partial agonism through a zinc-ion switch constructed between transmembrane domains III and VII in the tachykinin NK1 receptor (2000) Mol Pharmacol, 58, pp. 263-270
Javitch, J.A., Ballesteros, J.A., Weinstein, H., Chen, J., A cluster of aromatic residues in the sixth membrane-spanning segment of the dopamine D2 receptor is accessible in the binding-site crevice (1998) Biochemistry, 37, pp. 998-1006
Meng, E.C., Bourne, H., Receptor activation: What does rhodopsin structure tell us? (2001) Trends Pharmacol Sci, 22, pp. 587-593. , and references therein
Fritze, O., Filipek, S., Kuksa, V., Palczewski, K., Hofmann, K.P., Ernst, O.P., Role of the conserved NPxxY(x)5.6F motif in the rhodopsin ground state and during activation (2003) Proc Natl Acad Sci USA, 100, pp. 2290-2295
Yu, H., Kono, M., Oprian, D.D., State dependent disulfide cross-linking in rhodopsin (1999) Biochemistry, 38, pp. 12028-12032
Sansom, M.S.P., Weinstein, H., Hinges, swilves and switches: The role of prolines in signalling via transmembrane α-helices (2000) Trends Pharm Sci, 21, pp. 445-451. , and references therein
Schutz, C.N., Warshel, A., What are the dielectric "constants" of proteins and how to validate electrostatic models? (2001) Proteins, 44, pp. 400-417. , and references therein
Boutin, J. A., Suply, T., Audinot, V., Rodriguez, M., Beauverger, P., Nicolas, J. -P., Galizzi, J. -P., Fauchere, J. -L., Melanin-concentrating hormone and its receptors: State of the art (2002) Can J Physiol Pharmacol, 80, pp. 388-395. , and references therein
Qu, D., Ludwig, D. S., Gammeltoft, S., Piper, M., Pelleymounter, M. A., Cullen, M. J., Mathes, W. F., Maratos-Flier, E., A role for melanin-concentrating hormone in the central regulation of feeding behaviour (1996) Nature, 380, pp. 243-247
Sailer, A. W., Sano, H., Zeng, Z., McDonald, T. P., Pan, J., Pong, S. S., Feighner, S. D., Liu, Q., Identification and characterization of a second melanin-concentrating hormone receptor, MCH-2R (2001) Proc Natl Acad Sci USA, 98, pp. 7564-7569
Bednarek, M. A., Feighner, S. D., Hreniuk, D. L., Palyha, O. C., Morin, N. R., Sadowski, S. J., MacNeil, D. J., Van Der Ploeg, L. H. J., Short segment of human melanin-concentrating hormone that is sufficient for full activation of human melanin-concentrating hormone receptors 1 and 2 (2001) Biochemistry, 40, pp. 9379-9386
Brown, D. W., Campbell, M. M., Kinsman, R. G., White, P. D., Moss, C. A., Osguthorpe, D. J., Paul, P. K., Baker, B. I., Melanin-concentrating hormone: A structural and conformational study based on synthesis, biological activity, high-field NMR, and molecular modeling techniques (1990) Biopolymers, 29, pp. 609-622
Paul, P. K. C., Dauber-Osguthorpe, P., Campbell, M. M., Brown, D. W., Kinsman, R. G., Moss, C., Osguthorpe, D. J., Accessible conformations of melanin-concentrating hormone: A molecular dynamics approach (1990) Biopolymers, 29, pp. 623-637
Vitale, R. M., Zaccaro, L., Di Blasio, B., Fattorusso, R., Isernia, C., Amodeo, P., Pedone, C., Saviano, M., Conformational features of human melanin-concentrating hormone: A NMR and computational analysis (2003) ChemBioChem, 4, pp. 73-81
Teller, D. C., Okada, T., Behnke, C. A., Palczewski, C., Advances in determination of a high resolution three dimensional structure of rhodopsin, a model of G protein coupled receptors (GPCRs) (2001) Biochemistry, 40, pp. 7761-7772
Greasley, P. J., Fanelli, F., Scheer, A., Abuin, L., Nenniger-Tosato, M., De Benedetti, P. G., Cotecchia, S., Mutational and computational analysis of the 1b- adrenergic receptor: Involvement of basic and hydrophobic residues in receptor activation and G protein coupling (2001) J Biol Chem, 276, pp. 6485-6494
Brooks, B. R., Bruccoleri, R. E., Olafson, B. D., States, D. J., Swaminathan, S., Karplus, M., CHARMML: A program for macromolecular energy, minimization and dynamics calculations (1983) J Comput Chem, 4, pp. 187-217
MacKerell Jr., A. D., Bashford, D., Bellott, M., Dunbrack Jr., R. L., Evanseck, J. D., Field, M. J., Fischer, S., Karplus, M., All-atom empirical potential for molecular modeling and dynamics studies of proteins (1998) J Phys Chem B, 102, pp. 3586-3616
Ballesteros, J. A., Weinstein, H., Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors (1995) Methods Neurosci, 25, pp. 366-428
Farrens, D. L., Altenbach, C., Yang, K., Hubbell, W. L., Khorana, H. G., Requirement of rigid-body motion of transmembrane helices for light activation of rhodopsin (1996) Science, 274, pp. 768-770
Dewar, M. J. S., Zoebisch, E. G., Healey, E. F., Stewart, J. J. P., AM1: A new general purpose quantum mechanical molecular model (1985) J Am Chem Soc, 107, pp. 3902-3909
Shapiro, D. A., Kristiansen, K., Weiner, D. M., Kroeze, W. K., Roth, B. L. J., Evidence for a model of agonist induced activation of 5-hydroxytryptamine 2A serotonin receptors that involves the disruption of a strong ionic interaction between helices 3 and 6 (2002) J Biol Chem, 277, pp. 11441-11449
Elling, C. E., Thirstrup, K., Holst, B., Schwartz, T. W., Conversion of agonist site to metal-ion chelator site in the 2-adrenergic receptor (1999) Proc Natl Acad Sci USA, 96, pp. 12322-12327
Javitch, J. A., Ballesteros, J. A., Weinstein, H., Chen, J., A cluster of aromatic residues in the sixth membrane-spanning segment of the dopamine D2 receptor is accessible in the binding-site crevice (1998) Biochemistry, 37, pp. 998-1006
Meng, E. C., Bourne, H., Receptor activation: What does rhodopsin structure tell us? (2001) Trends Pharmacol Sci, 22, pp. 587-593. , and references therein
Sansom, M. S. P., Weinstein, H., Hinges, swilves and switches: The role of prolines in signalling via transmembrane -helices (2000) Trends Pharm Sci, 21, pp. 445-451. , and references therein
Schutz, C. N., Warshel, A., What are the dielectric "constants" of proteins and how to validate electrostatic models? (2001) Proteins, 44, pp. 400-417. , and references therein
Structural features of the inactive and active states of the melanin-concentrating hormone receptors: Insights from molecular simulations
Comparative molecular dynamics simulations of both subtypes 1 and 2 of the melanin-concentrating hormone receptor (MCHR1 and MCHR2, respectively) in their free and hormone-bound forms have been carried out. The hormone has been used in its full-length and truncated forms, as well as in 16 mutated forms. Moreover, MCHR1 has been simulated in complex with T-226296, a novel orally active and selective antagonist. The comparative analysis of an extended number of receptor configurations suggests that the differences between inactive (i.e., free and antagonist-bound) and active (i.e., agonist-bound) states of MCHRs involve the receptor portions close to the E/DRY and NPxxY motifs, with prominence to the cytosolic extensions of helices 2, 3, 6, and 7. In fact, the active forms of these receptors share the release of selected intramolecular interactions found in the inactive forms, such as that between R3.50 of the E/DRY motif and D2.40, and that between Y7.53 of the NPxxY motif and F7.60. Another feature of the active forms of both MCHRs is the approach of "helix 8" to the cytosolic extension of helix 3. These features of the active forms are concurrent with the opening of a cleft at the cytosolic end of the helix bundle. For both MCHRs, the agonist-induced chemical information transfer from the extracellular to the cytosolic domains is mediated by a cluster of aromatic amino acids in helix 6, following the ligand interaction with selected amino acids in the extracellular half of the receptor. (C) 2004 Wiley-Liss, Inc.
Comparative molecular dynamics simulations of both subtypes 1 and 2 of the melanin-concentrating hormone receptor (MCHR1 and MCHR2, respectively) in their free and hormone-bound forms have been carried out. The hormone has been used in its full-length and truncated forms, as well as in 16 mutated forms. Moreover, MCHR1 has been simulated in complex with T-226296, a novel orally active and selective antagonist. The comparative analysis of an extended number of receptor configurations suggests that the differences between inactive (i.e., free and antagonist-bound) and active (i.e., agonist-bound) states of MCHRs involve the receptor portions close to the E/DRY and NPxxY motifs, with prominence to the cytosolic extensions of helices 2, 3, 6, and 7. In fact, the active forms of these receptors share the release of selected intramolecular interactions found in the inactive forms, such as that between R3.50 of the E/DRY motif and D2.40, and that between Y7.53 of the NPxxY motif and F7.60. Another feature of the active forms of both MCHRs is the approach of "helix 8" to the cytosolic extension of helix 3. These features of the active forms are concurrent with the opening of a cleft at the cytosolic end of the helix bundle. For both MCHRs, the agonist-induced chemical information transfer from the extracellular to the cytosolic domains is mediated by a cluster of aromatic amino acids in helix 6, following the ligand interaction with selected amino acids in the extracellular half of the receptor. (C) 2004 Wiley-Liss, Inc.
Structural features of the inactive and active states of the melanin-concentrating hormone receptors: Insights from molecular simulations
No results. |
Structural features of the inactive and active states of the melanin-concentrating hormone receptors: Insights from molecular simulations
Other filter: ([btitle,keywords] "Comparative Molecula ...
Vitale RM, Zaccaro L, Di Blasio B, Fattorusso R, Isernia C, Amodeo P, Pedone C, Saviano M
* Conformational features of human melanin-concentrating hormone: an NMR and computational analysis (457 views)
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-4227linking), 2014 Sep 17; 4(1): 73-81.
Impact Factor: 3.088
View Export to BibTeX Export to EndNote
* Conformational features of human melanin-concentrating hormone: an NMR and computational analysis (457 views)
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-4227linking), 2014 Sep 17; 4(1): 73-81.
Impact Factor: 3.088
View Export to BibTeX Export to EndNote
1 Records (1 excluding Abstracts).
Total impact factor: 3.088 (3.088 excluding Abstracts).
Total 5 year impact factor: 3.162 (3.162 excluding Abstracts).
Total impact factor: 3.088 (3.088 excluding Abstracts).
Total 5 year impact factor: 3.162 (3.162 excluding Abstracts).
538 views. Last view on Friday 02 June 2023, 10:35:29
ibb.cnr.it
