title: Modeling the structure of the combining site of an antisweet taste ligand monoclonal antibody NC10.14.
abstract: We report the predicted combining site structure of the monoclonal antibody fragment, NC10.14, which is specific for the superpotent sweetener, N-(p-cyanophenyl-N'-(diphenylmethyl) guanidine acetic acid, using computer-aided molecular modeling and experimental methods, such as fluorescence spectroscopy and circular dichroism. This is the first computer-aided modeling study on a lambda-chain antibody fragment. We have also identified the amino acids that are involved in ligand binding. Aromatic residues, L:91(W), L:96(W), and H:100G(Y) are predicted to make van der Waals contacts with the p-cyanophenyl moiety of the ligand. Residue H:56(K) is predicted to provide a counterion for the acetic acid moiety, and H:50(E) provides the negatively charged potential for interaction with the positive guanidinium group. We also make a comparison of the binding site architecture of NC10.14 with that of a related monoclonal antibody fragment NC6.8.
authors: Department of Physiology and Biophysics, Beckman Institute, University of Illinois, Urbana 61801, USA.
authors: M
authors: M
authors: Viswanathan
authors: S
authors: S
authors: Subramaniam
authors: D W
authors: DW
authors: Pledger
authors: S Y
authors: SY
authors: Tetin
authors: D S
authors: DS
authors: Linthicum
mesh_terms: D000085:Acetates / Q000737:chemistry*; D000595:Amino Acid Sequence; D000818:Animals; D000911:Antibodies, Monoclonal / Q000737:chemistry* / Q000235:genetics; D001666:Binding Sites, Antibody / Q000235:genetics; D003198:Computer Simulation; D006146:Guanidines / Q000737:chemistry*; D008024:Ligands; D051379:Mice; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D013549:Sweetening Agents / Q000737:chemistry*
chemical_list: D000085:Acetates; D000911:Antibodies, Monoclonal; D006146:Guanidines; D008024:Ligands; D013549:Sweetening Agents; C083643:NC 174