Ramachandran conformational energy maps for disaccharide linkages found in Burkholderia multivorans biofilm polysaccharides.
Ramachandran conformational energy maps for disaccharide linkages found in Burkholderia multivorans biofilm polysaccharides.
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DOI：
10.1016/j.ijbiomac.2019.11.037
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发表时间：
2020-01-15
影响因子：
8.2
通讯作者：
Brady, John W.
中科院分区：
文献类型：
--
作者：
Jou, Ining A.;Caterino, Marco;Schnupf, Udo;Rizzo, Roberto;Cescutti, Paola;Brady, John W.
在构成多佛氏伯克氏菌生物膜的C1576胞外多糖中发现的所有糖糖体键已经准备好了Ramachandran构象能量图，多佛氏伯克氏菌是从囊性纤维化患者中分离出来的伯克氏菌复体的一员。该多糖是一种鼠李糖，其四糖重复单元包含两个甘露糖残基和两个鼠李糖残基，- [3-α- d - man -(1→2)-α- d - man -(1→2)-α- d - rha -(1→3)-α- d - rha -(1→2)]n -，其中约50%的鼠李糖在其O3羟基上随机甲基化，进一步提高了链的整体疏水性。由于甲基化，四糖重复单元实际上包含六个可能的键。构象能量图是完全绝热的松弛图，其中图上每个（φ,ψ）网格点的能量代表该构象中分子的最低可能能量，考虑到其他自由度的所有组合，例如羟基取向。分子动力学模拟被用来验证这些图确实描述了这些键的构象动力学。所有六个连杆都被发现在可能的φ角上受到很大限制，但表现出几个可能的低能ψ角，这表明这些链可能是相当灵活的。
Ramachandran conformational energy maps have been prepared for all of the glycosidic linkages found in the C1576 exopolysaccharide that constitutes the biofilms of the bacterial species Burkholderia multivorans, a member of the Burkholderia cepacian complex that was isolated from a cystic fibrosis patient. This polysaccharide is a rhamnomannan with a tetrasaccharide repeat unit containing two mannose residues and two rhamnose residues, –[3-α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Rha-(1→3)-α-D-Rha-(1→]n–, where approximately 50% of the rhamnoses are randomly methylated on their O3 hydroxyl groups, further increasing the overall hydrophobicity of the chains. Because of the methylation, the tetrasaccharide repeat unit actually contains six possible linkages. The conformational energy maps are fully adiabatic relaxed maps in which the energy for each (ϕ,ψ) grid point on the map represents the lowest possible energy for the molecule in that conformation, considering all the combinations of the other degrees of freedom, such as hydroxyl orientations. Molecular dynamics simulations were used to verify that these maps indeed describe the conformational dynamics of these linkages. All six linkages were found to be quite restricted in possible ϕ angles, but to exhibit several possible low-energy ψ angles, suggesting that these chains could be quite flexible.
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影响因子：
15
作者：
Naidoo, KJ;Brady, JW
通讯作者：
Brady, JW
影响因子：
2.9
作者：
SATHYANARAYANA, BK;RAO, VSR
通讯作者：
RAO, VSR
影响因子：
1.7
作者：
VANGUNSTEREN, WF;BERENDSEN, HJC
通讯作者：
BERENDSEN, HJC
影响因子：
2.9
作者：
HOOVER, WG
通讯作者：
HOOVER, WG
影响因子：
5.5
作者：
Guvench, Olgun;Hatcher, Elizabeth;Venable, Richard M.;Pastor, Richard W.;MacKerell, Alexander D., Jr.
通讯作者：
MacKerell, Alexander D., Jr.