Tables for Mol Vis 3:3, 1997.

Table 1. Docking combinations studied

CombinationMolecule 1Molecule 2
membrane - HETEphosphatidyl choline12 (R) HETE
membrane - HETEphosphatidyl choline12 (S) HETE
membrane - HETEphosphatidyl choline8 (R) HHDTrE
enzyme - HETEH3-loop-H4 sequence12 (R) HETE
enzyme - HETEH3-loop-H4 sequence12 (S) HETE
enzyme - HETEH3-loop-H4 sequence8 (R) HHDTrE
membrane - Ca [HETE]2phosphatidyl choline12 (R) HETE
membrane - Ca [HETE]2phosphatidyl choline12 (S) HETE
membrane - Ca [HETE]2phosphatidyl choline8 (R) HHDTrE

Table 2. Calculated stabilization energies for the binding of HETEs to Na,K-ATPase and phosphatidyl choline

HETE docked to H3-H4 sequence of Na,K-ATPase to phosphatidyl choline fatty acid region to phosphatidyl choline head group region*
12 (R) HETE31 kJ/mol51 kJ/mol6 kJ/mol
12 (S) HETE27 kJ/mol24 kJ/mol6 kJ/mol
8 (R) HHDTrE29 kJ/mol45 kJ/mol-4 kJ/mol

*corrected for destabilization energies of exposure to aqueous environment. See text.

Table 3. Calculated stabilization energies for the binding of calcium-HETE dimers and HETEs (monomers) to phosphatidyl choline (PC)

HETE docked to PC as Ca [HETE]2 as HETE*
12 (R) HETE88 kJ/mol51 kJ/mol
12 (S) HETE24 kJ/mol24 kJ/mol
8 (R) HHDTrE72 kJ/mol45 kJ/mol

*data in the right column taken from Table 2

Mol Vis 3:3, 1997 [http://www.emory.edu/molvis/v3/whikehart]
©1997 Molecular Vision
ISSN 1090-0535