title: Structure determination of a pseudotripeptide zinc complex with the COSMOS-NMR force field and DFT methods.
abstract: A His-X-His pseudotripeptide zinc complex (X is a N-alkyl glycine derivative) similar to the catalytic center of the carbonic anhydrase was computer designed and experimentally synthesized. Using 2D-NMR techniques, all proton, carbon chemical shifts and nuclear overhauser effect signals were assigned. The three-dimensional structure of the complex was determined with the COSMOS (computer simulation of molecular structures) force field by applying 13C bond polarization theory chemical shift pseudo forces and restrictions for NOE distances. From molecular dynamics, simulated annealing simulations and geometry optimizations, the three best force field structures were taken for a final investigation by density functional theory calculations.
authors.affiliation: PAF/IOQ/HF, Friedrich-Schiller-Universität Jena, Max Wien Platz 1, 07743 Jena, Germany. witter@ioq.uni-jena.de
authors.forename: Raiker
authors.initials: R
authors.lastname: Witter
authors.forename: Lydia
authors.initials: L
authors.lastname: Seyfart
authors.forename: Georg
authors.initials: G
authors.lastname: Greiner
authors.forename: Siegmund
authors.initials: S
authors.lastname: Reissmann
authors.forename: Jennie
authors.initials: J
authors.lastname: Weston
authors.forename: Ernst
authors.initials: E
authors.lastname: Anders
authors.forename: Ulrich
authors.initials: U
authors.lastname: Sternberg
mesh_terms: D002247:Carbon Isotopes; D002256:Carbonic Anhydrases / Q000737:chemistry; D020134:Catalytic Domain; D003198:Computer Simulation; D008667:Metalloproteins / Q000737:chemistry; D008958:Models, Molecular; D015394:Molecular Structure; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D009842:Oligopeptides / Q000737:chemistry*; D015032:Zinc / Q000737:chemistry*
chemical_list: D002247:Carbon Isotopes; D008667:Metalloproteins; D009842:Oligopeptides; D002256:Carbonic Anhydrases; D015032:Zinc