Near-membrane ensemble elongation in the proline-rich LRP6 intracellular domain may explain the mysterious initiation of the Wnt signaling pathway

Table 2 Rgyr simulation results for control sequence.

Control sequence simulation	Initial structural ensemble	Structural ensemble after constraint 1	Structural ensemble after constraint 2
			δ=20.0	δ=10.0	δ=5.0
No. structures	181833	33556	10000	5632	3276
Average. rgyr	44.1536	47.9429	48.7239	49.6311	59.7834
Minimum. rgyr	20.4266	22.1955	23.8913	24.7448	27.1459
Maximum. rgyr	101.0442	101.0442	93.7720	93.7720	92.3932

The control sequence has LRP6 transmembrane region and poly(Pro-Ser)₅₀ polypeptide substituting LRP6 intracellular domain. The theoretical maximum Rgyr for a completely extended chain (a polypeptide containing 100 Gly residues, i.e. poly(Gly)₁₀₀ polypeptide) is calculated from TraDES to be around 90Å. The poly(Gly)₁₀₀ polypeptide is constrained to take a β-strand conformation in its trajectory distribution file (Phi = -119; Psi = 113; Peak Magnitude = 100).

ISSN: 1471-2105