title: A proposed 3D structure for crotamine based on homology building, molecular simulations and circular dichroism.
abstract: Crotamine, isolated from the venom of the South American rattlesnake Crotalus durissus terrificus is a strongly basic 42-amino acid polypeptide belonging to the small basic myotoxin family. As no tridimensional structure is available for this myotoxin subfamily, despite its important pharmacological interest, we propose in this paper a theoretical 3D model for crotamine. Starting from a homology modelling procedure, followed by intensive molecular dynamics (MD) simulations in water and complementary CD experiments, the designed 3D model is the first example of a tridimensional structure in this family of small basic myotoxins. Crotamine, therefore, belongs to a newly identified structural family presenting a common fold also found in beta-defensin and antopleurine-B. The proposed 3D model will be used for future calculations about crotamine aggregation and interaction with membranes.
authors.affiliation: Department of Biochemistry and Immunology, Federal University of Minas Gerais, Belo Horizonte, Brazil.
authors.forename: A M
authors.initials: AM
authors.lastname: Siqueira
authors.forename: N F
authors.initials: NF
authors.lastname: Martins
authors.forename: M E
authors.initials: ME
authors.lastname: De Lima
authors.forename: C R
authors.initials: CR
authors.lastname: Diniz
authors.forename: A
authors.initials: A
authors.lastname: Cartier
authors.forename: D
authors.initials: D
authors.lastname: Brown
authors.forename: B
authors.initials: B
authors.lastname: Maigret
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D002942:Circular Dichroism; D003196:Computer Graphics; D003435:Crotalid Venoms / Q000737:chemistry* / Q000235:genetics; D008958:Models, Molecular; D008969:Molecular Sequence Data; D017386:Sequence Homology, Amino Acid; D013816:Thermodynamics
chemical_list: D003435:Crotalid Venoms; C010563:crotamine