Group of Prof. Dr. H.-J. Schneider

Supramolecular Structures


 
  The structures –or those from the Cambridge or Brookhaven data bases etc- can be used also as training grounds for the identification and use of non-covalent interactions. Typical exercises would involve (a) evaluation of binding modes and possible alternatives; (b) lists of pairwise non-covalent interactions with relevant distances; (c) where possible estimation of corresponding free energy contributions and expected changes with solvent and salts; (d) where applicable, determinations of possible deviation of host or guest conformation from ideal (strainfree) torsional angles; (e) selection of methods for measuring affinities and conformations of the complexes, with lists of possible effects e.g. in NMR spectra etc; (f) possible modifications of host or guest structures (including e.g. alternative inhibitors for enyzmes etc). The website contains in several cases more detailed exercises as well as some typical answers.


A) Ionophores

A I) Crown Ethers
1) 18C6/K+ -Complex

2) 18C6/Li+ - Complex

3) 18C6/Na+ - Complex

4) 15C5/Li+ - Complex

5) 15C5/Na+ - Complex 

6) 12C4/Li+ - Complex

7) 12C4/ Na+ - Complex

8) 18C6/ +NH4 - Complex

9) 1,10-Diaza-18C6/ K+ -Complex: Nitrogen lone pairs in axial position 

10) 1,10-Diaza-18C6/ K+ -Complex: Nitrogen lone pairs in equatorial position 

11) Complexation of ANS and Zinc: An allosteric system >

12) Xray-derived Structure of the Complex Lanthanium Nitrate and 1,9-Diaza-18C6

A II) Cryptands

1) [222] + K+

2) [222] + Na+

3) [221] + Li+

4) [221] + K+

A III) Natural Ionophores

1) Valinomycin + K+

2) Monensin B + Na+ complex * H2O

A IV) Anion Complexation

1) Complex of a Urea/Tren derivative with AMP

2) Complex of azide with a octa-aza-cryptand

3) Complex of chloride with a tetra-aza-cryptand

B) Cyclophanes

1) Complex of the Tetraazonia-Cyclophane CP44 and Benzene 

2) Complex of the Tetraazonia-Cyclophane CP66 and AMP

3) Complex of a veratrole-based Cryptand with Tetramethylammonium.

C) Cyclodextrins

1) Complex of Heptakis-6-deoxy-heptakis-6-methylamino-b -cyclodextrin (HMA) and AMP

2) Complex of b -Cyclodextrin and the fluorescence dye ANS

3) Amino-b -Cyclodextrins and complexes with peptides

4) b -Cyclodextrin

D) Calixarenes and Resorcarenes

1) Complex of N-permethylated (hexaaminomethyl)calix[6]arene and C60 

2) Complex of a resorcarene and the chinuclidinium ion 

3) X-ray structure of a complex consisting of six resorcarenes and eight water molecules

E) Porphyrins

1) Porphyrins from Literature a) Pyridyl-(5,10,15,20-tetra-t-butylporphyrinato)-zinc(II)

b) K.M. Smith's "Non-planar Porphyrin Tutorial" and other examples

 2) Complexes of a watersoluble porphyrin (TPPyP) with different aromatic guest molecules: a) Structures with experimental complexation energies

b) Complex with 3,5-Dimethylbenzoat

c) Complex with 3,5-Dinitrobenzoat

d) A porphyrin-based system

F) Peptides and Proteins

1) Pentaalanin as antiparallel and parallel b -Sheet 

2)Synthetic Peptide Receptors: 

a) A enantioselective b -sheet model

b) A length and sequence selective host

c) A porphyrin-based system

 Protein Complexes: 

3) Streptavidin / Biotin Complex
4) Alkaline Phosphatase with Zn, Mg, Phosphate

5) Carbonic Anhydrase, Complex with Acetate

6) A g Chymotrypsin Complex

7) Camphor Hydroxylase

8) LADH Liver Alcohol Dehydrogenase with NADH and DMSO

  G) Nucleic Acids and Derivatives

1) DNA (dodecamer, A-form) 

2) DNA (dodecamer, B-form)/Netropsine; Groove Complex

3) DNA (dodecamer, B-form)/Chloroquine complex; Intercalation

4) Single stranded DNA with a stacking ligand

 

  H) Self Organisation / Materials

1) Zeolite A

2) Pentasil ZSM-5

3) A Polycyclic Iron Chelate Complex

4) A Triplehelix from Oligopyridyls and Nickel