title: The crystal and molecular structure of a valinomycin analogue cyclo[(D-Val-L-Lac-L-Ala-D-Hyi)2(D-Val-L-Lac-L-Val-D-Hyi)]. H2O(C50H82N6 O18.H2O).
abstract: The crystal and molecular structure of the valinomycin analogue, cyclo[(D-Val-L-Lac-L-Ala-D-Hyi)2(D-Val-L-Lac-L-Val-D-Hyi)] has been solved by x-ray direct methods using the "Shake and Bake" procedure. The crystals, grown from a mixture of octane/CH2Cl2, belong to space group P2(1) (Z = 4) with cell parameters a = 10.29, b = 32.08, c = 18.73 A, beta = 97.05 degrees, and contain two molecules per asymmetric unit. After anisotropic refinement the standard reliability factor was Rl = 0.058. The conformations of both independent molecules is similar to that observed for isoleucinomycin, cyclo[-(D-Ile-L-Lac-L-Ile-D-Hyi)3] [V. Z. Pletnev et al. (1980) Biopolymers, Vol. 19, pp. 1517-1534]. The structure has an asymmetric conformation stabilized by six intramolecular H bonds, five bonds being of the 4-->1 type and one bond being of the 5-->1 type. One water molecule is caged in the internal cavity of each cyclodepsipeptide. This conformation could represent an intermediate state between free and complexed forms of valinomycin.
authors.affiliation: Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Moscow, Russia.
authors.forename: V Z
authors.initials: VZ
authors.lastname: Pletnev
authors.forename: S N
authors.initials: SN
authors.lastname: Ruzeinikov
authors.forename: I N
authors.initials: IN
authors.lastname: Tsigannik
authors.forename: V T
authors.initials: VT
authors.lastname: Ivanov
authors.forename: S V
authors.initials: SV
authors.lastname: Pletnev
authors.forename: D A
authors.initials: DA
authors.lastname: Langs
authors.forename: W L
authors.initials: WL
authors.lastname: Duax
mesh_terms: D018360:Crystallography, X-Ray; D008958:Models, Molecular; D010456:Peptides, Cyclic / Q000737:chemistry*; D014634:Valinomycin / Q000031:analogs & derivatives
chemical_list: D010456:Peptides, Cyclic; C110440:cyclo((D-valyl-L-lactoyl-L-alanyl-D-hydroxyisovaleryl)2(D-valyl-L-lactoyl-L-valyl-D-hydroxyisovaleryl)); D014634:Valinomycin