Modeling pilus structures from sparse data
Modeling pilus structures from sparse data
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DOI：
10.1016/j.jsb.2010.11.015
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发表时间：
2011-03-01
影响因子：
3
通讯作者：
Nilges, Michael
中科院分区：
文献类型：
--
作者：
Campos, Manuel;Francetic, Olivera;Nilges, Michael
细菌II型分泌系统（T2 SS）和IV型皮利（T4 P）生物发生机制共享从质膜中的菌毛蛋白亚基组装细丝的能力。在这里，我们详细描述了用于确定来自产酸克雷伯氏菌的T2 SS菌毛的详细原子模型的计算策略（Campos等人，PNAS 2010）。该策略是基于分子建模与广义距离的限制和实验验证（盐桥电荷反转;双半胱氨酸取代和交联）。它不需要将结构直接拟合到从电子显微镜获得的包膜中，而是依赖于较低分辨率的信息，特别是形成菌毛的螺旋的对称参数。我们用T4 P验证了该策略，其中可以获得更高分辨率的结构（淋球菌（GC）菌毛），或者我们可以将我们的结果与其他实验数据（霍乱弧菌TCP）进行比较。这些模型具有足够的精度来详细比较不同皮利的结构。(C)2010年爱思唯尔公司All rights reserved.
Bacterial Type II secretion systems (T2SS) and type IV pili (T4P) biogenesis machineries share the ability to assemble thin filaments from pilin protein subunits in the plasma membrane. Here we describe in detail the calculation strategy that served to determine a detailed atomic model of the T2SS pilus from Klebsiella oxytoca (Campos et al., PNAS 2010). The strategy is based on molecular modeling with generalized distance restraints and experimental validation (salt bridge charge inversion; double cysteine substitution and crosslinking). It does not require directly fitting structures into an envelope obtained from electron microscopy, but relies on lower resolution information, in particular the symmetry parameters of the helix forming the pilus. We validate the strategy with T4P where either a higher resolution structure is available (for the gonococcal (GC) pilus from Neisseria gonorrhoeae), or where we can compare our results to additional experimental data (for Vibrio cholerae TCP). The models are of sufficient precision to compare the architecture of the different pili in detail. (C) 2010 Elsevier Inc. All rights reserved.