TCB Publications - Abstract

Lingling Miao and Klaus Schulten. Probing a structural model of the nuclear pore complex channel through molecular dynamics. Biophysical Journal, 98:1658-1667, 2010. (PMC: 2865169)

MIAO2010 The central pore of a nuclear pore complex (NPC) is filled with unstructured proteins that contain many FG-repeats separated by hydrophilic regions. An example of such protein is nsp1. By simulating an array of nsp1 segments, we identified previously (Miao and Schulten, Structure 17:449) a spontaneously formed brush-like structure that promises to explain selective transport in the NPC channel. Here we report four ($\sim$ 350,000 atom, $\sim$ 200 ns) simulations probing this structure via its interaction with transport receptor NTF2 as well as with an inert protein. NTF2 dimers are observed to gradually enter the brush, but the inert protein is not. Both NTF2 and the inert protein are found to bind to FG-repeats, but binding periods lasted more briefly for the inert protein. A simulation investigated also the behavior of a brush made of mutant nsp1 known to be less effective in NPC selective transport, finding that this brush does not attract NTF2.

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