Functional-space coverage of Jidesheng snake pill constituents across venom phospholipase A2 structures

This dataset contains eight supplementary molecular-dynamics movies prepared for the study “Functional-space coverage of Jidesheng snake pill constituents across venom phospholipase A(_2) structures.” The movies were selected from the Stage B simulations to illustrate how several constituents of the formulation occupy distinct functional regions across snake- and bee-venom phospholipase A(_2) structures. The collection is intended to support the formula-level interpretation of the study rather than provide an exhaustive analysis of any single compound. It includes broadly retained constituents, target-dependent candidates, and the positive-control inhibitor varespladib. Together, the movies illustrate direct or water-mediated Ca(^{2+}) association, substrate-channel occupancy, deep-channel retention, headgroup-region engagement, substrate-path obstruction, and target-limited functional retention. Movie contents Movie S1: 1PSJ–diosminIllustrates persistent participation of ligand oxygen atoms in the first coordination shell of catalytic Ca(^{2+}). Movie S2: 1POC–ellagic acidIllustrates occupancy of the substrate channel and phospholipid headgroup-access region by a formulation constituent. Movie S3: 1JIA–varespladibShows the positive-control binding geometry, including direct participation of ligand oxygen atoms in the first coordination shell of Ca(^{2+}). Movie S4: 1PSJ–7,8,4′-trihydroxyflavoneIllustrates sustained deep-channel retention and water-bridge-associated proximity to catalytic Ca(^{2+}). Movie S5: 1JIA–limettinIllustrates sustained deep-channel retention and complete obstruction of the substrate-access path during the late trajectory window. Movie S6: 1PSJ–luteolinIllustrates retention near the channel entrance together with direct ligand oxygen participation in the first coordination shell of Ca(^{2+}). Movie S7: 1POC–diosmetinIllustrates sustained deep-channel retention with a representative Ca(^{2+})-associated binding geometry. Movie S8: 1PSJ–isofraxidinIllustrates target-limited deep-channel retention. This example is included to show partial and complementary formulation coverage rather than broad cross-target activity.