title: Conformational study of cyclo(1,5)-Ac-Pen-Arg-Gly-Asp-Cys-NH2 in water by NMR and molecular dynamics.
abstract: Cyclo(1,5)-Ac-Pen-Arg-Gly-Asp-Cys-NH2 (3) is a potent inhibitor of platelet aggregation. Nuclear magnetic resonance (NMR) and restrained molecular dynamics were used to study the conformations of 3. Elucidation of RGD conformations in 3 will increase the understanding of interaction between the RGD-sequence with GPIIb/IIIa.
authors.affiliation: Pharmaceutical Chemistry Department, University of Kansas, Lawrence 66045.
authors.forename: T J
authors.initials: TJ
authors.lastname: Siahaan
authors.forename: S
authors.initials: S
authors.lastname: Chakrabarti
authors.forename: D
authors.initials: D
authors.lastname: Vander Velde
mesh_terms: D000595:Amino Acid Sequence; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D009682:Magnetic Resonance Spectroscopy; D008969:Molecular Sequence Data; D015394:Molecular Structure; D010456:Peptides, Cyclic / Q000737:chemistry*; D010975:Platelet Aggregation Inhibitors / Q000737:chemistry*; D011487:Protein Conformation; D012996:Solutions; D013816:Thermodynamics; D014867:Water
chemical_list: D010456:Peptides, Cyclic; D010975:Platelet Aggregation Inhibitors; D012996:Solutions; D014867:Water; C076847:cyclo(acetylpenicillamyl-arginyl-glycyl-aspartyl-cysteinamide)