MOESM6 of Characterization of a novel sugar transporter involved in sugarcane bagasse degradation in Trichoderma reesei

Additional file 6. SCORING FUNCTIONS: the global accuracy for the five designed candidates. The chosen structure was the Model 1, which was predicted based on the 4ZWB.A (human GLUT3 glucose transporter (N45T mutant) with bound d-glucose, outward-occluded conformation), determined by Deng et al. [39], since it presents not only the highest value for C-score, but also satisfactory values for the TM-score and the RMSD, also being the largest cluster. C-score: the confidence of the construction essentially based on the template alignments and the parameters for assembling the structure, whereas the higher the value, the higher the confidence and quality. TM-Score and RMSD: the similarity between the designed model and the template used, being less and more sensitive to local error, respectively. TM-score > 0.5 indicates a correct topology. Number of decoys: the amount of conformations generated by the software. Cluster density: the size of the clusters formed for each model, whereas the larger the cluster, the lowest the free energy of the model.

补充材料6. 评分函数：5个设计候选结构的全局准确率。本次选用的结构为模型1，其预测基于Deng等人[39]解析的4ZWB.A结构——即结合d-葡萄糖的人源GLUT3葡萄糖转运蛋白（N45T突变体，呈外向闭合构象）。该模型不仅C-score值最高，同时TM-score与RMSD均处于合格水平，且属于最大的聚类簇。
C-score（建模置信度分数）：基于模板比对与结构组装参数计算得到的建模置信度指标，数值越高则建模置信度与结构质量越好。
TM-score（模板建模分数）与RMSD（均方根偏差）：用于表征设计模型与所用模板间的结构相似性，其中TM-score对局部结构误差的敏感性较低，而RMSD则对局部误差更为敏感。当TM-score＞0.5时，表明模型具备正确的拓扑结构。
诱饵构象数：指软件生成的构象总数量。
聚类密度：指各模型所形成聚类簇的规模，聚类簇越大，对应模型的自由能越低。