Fig. 5: Locating the structure alterations of ABCB1 between the inward-facing and outward-facing conformations.
From: Measuring and locating the changes in protein structure using MELO
a the structure alterations captured by residue-wise LDDT, RMSD, and SPSmeasur. Clear structure changes in the substrate entrance region (at the bottom of ABCB1) & the transmembrane regions were discovered by residue-wise SPSmeasur and residue-wise RMSD (highlighted by gradual RED shading; the redder it is, the greater the change); the residue-wise LDDT could also find certain level of changes in the substrate entrance region, but highlighted changes at the top of ABCB1 instead of its transmembrane regions. b the structure alterations in the segment A2 of ABCB1 discovered by residue-wise LDDT, RMSD, and SPSmeasur. c the PLOTSPS in MELO that captures the inter-chain & inter-segment changes. The structure change of segment A2 relative to five other segments (A1, A3, B1, B2 and B3; RED dashed box) were visualized, the conformation alterations of which were further depicted in (d) A2 relative to A1, e A2 relative to A3, f A2 relative to B1, g A2 relative to B2 and (h) A2 relative to B3. One inter-chain change (A2 relative to B2), two inner-chain changes (A2 relative to A1; A2 relative to A3), and two non-significant changes (A2 relative to B1; A2 relative to B1) were identified.
