Molecular docking study on the α3β2 neuronal nicotinic acetylcholine receptor complexed with α-Conotoxin GIC

BMB Reports

Volumn 45, Issue 5, 2012, Pages 275-280

  Lee, Chewook ^a   Lee, Si Hyung ^a   Kim, Do Hyoung ^a   Han, Kyou Hoon ^a,b  

^a Korea Research Institute of Bioscience and Biotechnology (KRIBB)   (South Korea)

^b University of Science and Technology (UST)   (South Korea)

Author keywords

Conotoxin GIC; Homology modeling; Ligand docking; Molecular Dynamics (MD) simulations; Nicotinic acetylcholine receptors (nAChRs)

Indexed keywords

CONOTOXIN; MULTIPROTEIN COMPLEX; NICOTINIC RECEPTOR; NICOTINIC RECEPTOR ALPHA3BETA2;

AMINO ACID SEQUENCE; ANIMAL; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONUS SNAIL; ENZYME SPECIFICITY; METABOLISM; METHODOLOGY; MOLECULAR GENETICS; PHYSIOLOGY; PROTEIN ANALYSIS; PROTEIN BINDING; PROTEIN DOMAIN; PROTEIN QUATERNARY STRUCTURE; PROTEIN SECONDARY STRUCTURE;

AMINO ACID SEQUENCE; ANIMALS; CONOTOXINS; CONUS SNAIL; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; MULTIPROTEIN COMPLEXES; PROTEIN BINDING; PROTEIN INTERACTION DOMAINS AND MOTIFS; PROTEIN INTERACTION MAPPING; PROTEIN STRUCTURE, QUATERNARY; PROTEIN STRUCTURE, SECONDARY; RECEPTORS, NICOTINIC; SUBSTRATE SPECIFICITY;

EID: 84863449980     PISSN: 19766696     EISSN: 1976670X     Source Type: Journal    
DOI: 10.5483/BMBRep.2012.45.5.275     Document Type: Article

References (41)

1. Corringer, P. J., Novere, N. L. and Changeux, J. P. (2000) Nicotinic receptors at the amino acid level. Annu. Rev. Pharmacol. Toxicol. 40, 431-458.
2. Arias, H. R. (2000) Localization of agonist and competitive antagonist binding sites on nicotinic acetylcholine receptors. Neurochem. Int. 36, 595-645.
3. Paterson, D. and Nordberg, A. (2000) Neuronal nicotinic receptors in the human brain. Prog. Neurobiol. 61, 75-111.
4. Myers, R. A., Cruz, L. J., Rivier, J. E. and Olivera, B. M. (1993) Conus peptides as chemical probes for receptors and ion channels. Chem. Rev. 93, 1923-1936.
5. Hu, S.-H., Gehrmann, J., Alewood, P. F., Craik, D. J. and Martin, J. L. (1997) Crystal structure at 1.1 Å resolution of α-conotoxin PnIB: Comparison with α-conotoxins PnIA and GI. Biochemistry 36, 11323-11330.
6. McIntosh, J. M., Dowell, C., Watkins, M., Garrett, J. E., Yoshikami, D. and Olivera, B. M. (2002) α-Conotoxin GIC from Conus geographus, a novel peptide antagonist of nicotinic acetylcholine receptors. J. Biol. Chem. 277, 33610-33615.
7. Martinez, J. S., Olivera, B. M., Gray, W. R., Craig, A. G., Groebe, D. R., Abramson, S. N. and McIntosh, J. M. (1995). α-Conotoxin EI, A new nicotinic acetylcholine receptor antagonist with novel selectivity. Biochemistry 34, 14519-14526.
8. López-Vera, E., Aguilar, M. B., Schiavon, E., Marinzi, C., Ortiz, E., Restano Cassulini, R., Batista, C. V. F., Possani, L. D., Heimer de la Cotera, E. P., Peri, F., Becerril, B. and Wanke, E. (2007) Novel α-conotoxins from Conus spurius and the α-conotoxin EI share high-affinity potentiation and low-affinity inhibition of nicotinic acetylcholine receptors. FEBS J. 274, 3972-3985.
9. McIntosh, J. M., Plazas, P. V., Watkins, M., Gomez-Casati, M. E., Olivera, B. M. and Elgoyhen, A. B. (2005) A novel α-conotoxin, PeIA, cloned from Conus pergrandis, discriminates between rat α9α10 and α7 nicotinic cholinergic receptors. J. Biol. Chem. 280, 30107-30112.
10. López-Vera, E., Jacobsen, R. B., Ellison, M., Olivera, B. M. and Teichert, R. W. (2007) A novel alpha conotoxin (α-PIB) isolated from C. purpurascens is selective for skeletal muscle nicotinic acetylcholine receptors. Toxicon. 49, 1193-1199.
11. Sandall, D. W., Satkunanathan, N., Keays, D. A., Polidano, M. A., Liping, X., Pham, V., Down, J. G., Khalil, Z., Livett, B. G. and Gayler, K. R. (2003) A novel α-conotoxin Identified by gene sequencing is active in suppressing the vascular response to selective stimulation of sensory nerves in vivo. Biochemistry 42, 6904-6911.
12. Cartier, G. E., Yoshikami, D., Gray, W. R., Luo, S., Olivera, B. M. and McIntosh, J. M. (1996) A new α-conotoxin which targets 32 nicotinic acetylcholine receptors. J. Biol. Chem. 271, 7522-7528.
13. Gray, W. R., Luque, A., Olivera, B. M., Barrett, J. and Cruz, L. J. (1981) Peptide toxins from Conus geographus venom. J. Biol. Chem. 256, 4734-4740.
14. Chi, S.-W., Kim, D.-H., Olivera, B. M., McIntosh, J. M. and Han, K.-H. (2004) Solution conformation of alpha-conotoxin GIC, a novel potent antagonist of α3β2 nicotinic acetylcholine receptors. Biochem. J. 380, 347-352.
15. Chi, S.-W., Lee, S.-H., Kim, D.-H., Kim, J.-S., Olivera, B. M., McIntosh, J. M. and Han, K.-H. (2005) Solution structure of α-conotoxin PIA, a novel antagonist of α6 subunit containing nicotinic acetylcholine receptors. Biochem. Biophys. Res. Commun. 338, 1990-1997.
16. Chi, S.-W., Park, K.-H., Suk, J.-E., Olivera, B. M., McIntosh, J. M. and Han, K.-H. (2003) Solution conformation of αA-conotoxin EIVA, a potent neuromuscular nicotinic acetylcholine receptor antagonist from Conus ermineus. J. Biol. Chem. 278, 42208-42213.
17. Han, K.-H., Hwang, K.-J., Kim, S.-M., Kim, S.-K., Gray, W. R., Olivera, B. M., Rivier, J. and Shon, K.-J. (1997) NMR structure determination of a novel conotoxin, [Pro 7,13] αA-conotoxin PIVA. Biochemistry 36, 1669-1677
18. Hu, S.-H., Loughnan, M., Miller, R., Weeks, C. M., Blessing, R. H., Alewood, P. F., Lewis, R. J. and Martin, J. L. (1998) The 1.1 Å resolution crystal structure of [Tyr15]EpI, a novel α-conotoxin from Conus episcopatus, solved by direct methods. Biochemistry 37, 11425-11433.
19. Park, K.-H., Suk, J.-E., Jacobsen, R., Gray, W. R., McIntosh, J. M. and Han, K.-H. (2001) Solution conformation of α-conotoxin EI, a neuromuscular toxin specific for the α1/δ subunit interface of torpedo nicotinic acetylcholine receptor. J. Biol. Chem. 276, 49028-49033.
20. Shon, K.-J., Koerber, S. C., Rivier, J. E., Olivera, B. M. and McIntosh, J. M. (1997) Three-dimensional solution structure of α-conotoxin MII, an α3β2 neuronal nicotinic acetylcholine receptor-targeted ligand. Biochemistry 36, 15693-15700.
21. Cho, J.-H., Mok, K. H., Olivera, B. M., McIntosh, J. M., Park, K.-H. and Han, K.-H. (2000) Nuclear magnetic resonance solution conformation of α-conotoxin AuIB, an α3β4 subtype-selective neuronal nicotinic acetylcholine receptor antagonist. J. Biol. Chem. 275, 8680-8685.
22. Brejc, K., van Dijk, W. J., Klaassen, R. V., Schuurmans, M., van der Oost, J., Smit, A. B. and Sixma, T. K. (2001) Crystal structure of an ACh-binding protein reveals the ligand-binding domain of nicotinic receptors. Nature 411, 269-276.
23. Celie, P. H. N., Kasheverov, I. E., Mordvintsev, D. Y., Hogg, R. C., van Nierop, P., van Elk, R., van Rossum-Fikkert, S. E., Zhmak, M. N., Bertrand, D., Tsetlin, V., Sixma, T. K. and Smit, A. B. (2005) Crystal structure of nicotinic acetylcholine receptor homolog AChBP in complex with an α-conotoxin PnIA variant. Nat. Struct. Mol. Biol. 12, 582-588.
24. Dellisanti, C. D., Yao, Y., Stroud, J. C., Wang, Z.-Z. and Chen, L. (2007) Crystal structure of the extracellular domain of nAChR α1 bound to α-bungarotoxin at 1.94 Å resolution. Nat. Neurosci. 10, 953-962.
25. Ulens, C., Hogg, R. C., Celie, P. H., Bertrand, D., Tsetlin, V., Smit, A. B. and Sixma, T. K. (2006) Structural determinants of selective α-conotoxin binding to a nicotinic acetylcholine receptor homolog AChBP. Proc. Natl. Acad. Sci. U.S.A 103, 3615-3620.
26. Grant, M. A., Gentile, L. N., Shi, Q.-L., Pellegrini, M. and Hawrot, E. (1999) Expression and spectroscopic analysis of soluble nicotinic acetylcholine receptor fragments derived from the extracellular domain of the α-subunit. Biochemistry 38, 10730-10742.
27. Bren, N. and Sine, S. M. (2000) Hydrophobic pairwise interactions stabilize α-conotoxin MI in the muscle acetylcholine receptor binding site. J. Biol. Chem. 275, 12692-12700.
28. Chiara, D. C., Xie, Y. and Cohen, J. B. (1999) Structure of the agonist-binding sites of the torpedo nicotinic acetylcholine receptor: Affinity-labeling and mutational analyses identify γTyr-111/δArg-113 as antagonist affinity determinants. Biochemistry 38, 6689-6698.
29. Quiram, P. A., McIntosh, J. M. and Sine, S. M. (2000) Pairwise interactions between neuronal α7acetylcholine receptors and α-conotoxin PnIB. J. Biol. Chem. 275, 4889-4896.
30. Sugiyama, N., Marchot, P., Kawanishi, C., Osaka, H., Molles, B., Sine, S. M. and Taylor, P. (1998) Residues at the subunit interfaces of the nicotinic acetylcholine receptor that contribute to α-conotoxin M1 binding. Mol. Pharmacol. 53, 787-794.
31. Dutertre, S., Nicke, A., Tyndall, J. D. A. and Lewis, R. J. (2004) Determination of α-conotoxin binding modes on neuronal nicotinic acetylcholine receptors. J. Mol. Recogn. 17, 339-347.
32. Hansen, S. B., Sulzenbacher, G., Huxford, T., Marchot, P., Taylor, P. and Bourne, Y. (2005) Structures of Aplysia AChBP complexes with nicotinic agonists and antagonists reveal distinctive binding interfaces and conformations. EMBO J. 24, 3635-3646.
33. Bourne, Y., Talley, T. T., Hansen, S. B., Taylor, P. and Marchot, P. (2005) Crystal structure of a Cbtx-AChBP complex reveals essential interactions between snake α-neurotoxins and nicotinic receptors. EMBO J. 24, 1512-1522.
34. Fraenkel, Y., Shalev, D. E., Gershoni, J. M. and Navon, G. (1996) Nuclear magnetic resonance (NMR) analysis of ligand receptor interactions: the cholinergic system-a model. CRC, Crit. Rev. Biochem. Mol. Biol. 31, 273-301.
35. Luo, S., Nguyen, T. A., Cartier, G. E., Olivera, B. M., Yoshikami, D. and McIntosh, J. M. (1999) Single-residue alteration in α-conotoxin PnIA switches its nAChR subtype selectivity. Biochemistry 38, 14542-14548.
36. McIntosh, J. M., Azam, L., Staheli, S., Dowell, C., Lindstrom, J. M., Kuryatov, A., Garrett, J. E., Marks, M. J. and Whiteaker, P. (2004) Analogs of α-conotoxin MII are selective for α6-containing nicotinic acetylcholine receptors. Mol. Pharmacol. 65, 944-952.
37. Mok, K. H. and Han, K.-H. (1999) NMR solution conformation of an antitoxic analogue of α-conotoxin GI: identification of a common nicotinic acetylcholine receptor α1-subunit binding surface for small ligands and α-conotoxins. Biochemistry 38, 11895-11904.
38. Martí-Renom, M. A., Stuart, A. C., Fiser, A., Sanchez, R., Melo, F. and Šali, A. (2000) Comparative protein structure modeling of genes and genomes. Annu. Rev. Biophys. Biomol. Struct. 29, 291-325.
39. Homer, N., Merriman, B. and Nelson, S. (2009) Local alignment of two-base encoded DNA sequence. BMC Bioinformatics 10, 175.
40. Dutertre, S., Ulens, C., Buttner, R., Fish, A., van Elk, R., Kendel, Y., Hopping, G., Alewood, P. F., Schroeder, C., Nicke, A., Smit, A. B., Sixma, T. K. and Lewis, R. J. (2007) AChBP-targeted α-conotoxin correlates distinct binding orientations with nAChR subtype selectivity. EMBO J. 26, 3858-3867.
41. Le Novére, N., Grutter, T. and Changeux, J.-P. (2002) Models of the extracellular domain of the nicotinic receptors and of agonist- and Ca2+-binding sites. Proc. Natl. Acad. Sci. U.S.A 99, 3210-3215.