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Crystal structures of Z–Gly–Aib–O−·0.5Ca2+·H2O and Z–Gly–Aib–OH

DOI: 10.1107/S2056989018010745 DOI Help

Authors: Renate Gessmann (IMBB-FORTH) , Hans Brückner (Justus-Liebig-University of Giessen) , Kyriacos Petratos (IMBB-FoRTH)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Acta Crystallographica Section E Crystallographic Communications , VOL 74 , PAGES 1173 - 1177

State: Published (Approved)
Published: August 2018
Diamond Proposal Number(s): 13200

Open Access Open Access

Abstract: Both deprotonated and neutral achiral title dipeptides assume similar structures of two conformations, which are related by a unit-cell inversion centre. Two mol­ecules of both conformations of the metal-free neutral dipeptide are linked by two hydrogen bonds, while two mol­ecules of both conformations of the ionized form coordinate a calcium ion in calcium(II) bis­[2-(2-{[(benz­yl­oxy)carbon­yl]amino}­acetamido)-2-methyl­propano­ate] monohydrate, 0.5Ca2+·C14H17N2O5−·0.5H2O, which lies on an inversion centre and forms a distorted octa­hedral complex with the metal ion. These CaII complexes are connected in the crystal via hydrogen bonds in the b- and c-axis directions, whereas in the a-axis direction, they stack via apolar contacts. In the metal-free crystal, namely 2-(2-{[(benz­yloxy)carbon­yl]amino}­acetamido)-2-methyl­propanoic acid, C14H18N2O5, mol­ecules are hydrogen bonded in the a- and c-axis directions, and stack in the b–axis direction via apolar contacts.

Journal Keywords: α-amino­isobutyric acid; dipeptide; peptide–calcium complex; hydrogen bonding; crystal structure

Subject Areas: Biology and Bio-materials

Instruments: I24-Microfocus Macromolecular Crystallography

Added On: 31/07/2018 11:15


Discipline Tags:

Structural biology Life Sciences & Biotech

Technical Tags:

Diffraction Macromolecular Crystallography (MX)