Accession Number : ADA264225


Title :   Defining Protein Electrostatic Recognition Processes


Descriptive Note : Final rept. 1 Dec 88-30 Nov 91,


Corporate Author : RESEARCH INST OF SCRIPPS CLINIC LA JOLLA CA


Personal Author(s) : Getzoff, Elizabeth D ; Roberts, Victoria A


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a264225.pdf


Report Date : Jan 1992


Pagination or Media Count : 5


Abstract : The objective of this proposal is to elucidate the nature of electrostatic forces controlling protein recognition processes by using a tightly coupled computational and interactive computer graphics approach. We developed the TURNIP program to determine the most favorable precollision orientations for two molecules by systematic search of all orientations and evaluation of the resulting electrostatic interactions. TURNIP was applied to the transient interaction between two electron transfer metalloproteins, plastocyanin and cytochrome c. Our results suggest that the productive electron- transfer complex involves interaction of the positive region of cytochrome c with the negative patch of plastocyanin, consistent with experimental data. Application of TURNIP to the formation of the stable complex between the HyHEL-5 antibody and its protein antigen lysozyme showed that long-distance electrostatic forces guide lysozyme toward the HyHEL-5 binding site, but do not fine tune its orientation. Determination of docked antigen/antibody complexes requires including steric as well as electrostatic interactions, as we have done for the U10 mutant of the anti-phosphorylcholine antibody S107. We have enhanced the graphics program Flex, a convenient desktop workstation program for visualizing molecular dynamics and normal mode motions. Flex now has a user interface and has been rewritten to use standard graphics libraries, so as to run on most desktop workstations. Electrostatic recognition, Computer graphics, Protein binding, Electron transfer, Computational search.


Descriptors :   *HYDROGEN BONDS , *PROTEINS , *RECOGNITION , *ELECTROSTATIC FIELDS , *MOLECULAR BIOLOGY , ALGORITHMS , COUPLING(INTERACTION) , BIOLOGY , INTERFACES , SITES , CHAINS , COMPUTER GRAPHICS , ELECTROSTATICS , ANTIGENS , DOCKING , AUTOMATIC , ELECTRON TRANSFER , SUPERCOMPUTERS , CATALYSIS , ANTIBODIES , MACROMOLECULES , PROTEINS(CONJUGATED) , BLOOD PROTEINS , MURAMIDASE , STANDARDS , MOTION , ENZYMES , MOLECULES , INTERACTIONS , TRANSIENTS , EXPERIMENTAL DATA


Subject Categories : Biochemistry
      Genetic Engineering and Molecular Biology


Distribution Statement : APPROVED FOR PUBLIC RELEASE