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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Pattern prediction and coordination geometry analysis from cadmium-binding proteins: A computational approach
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Pattern prediction and coordination geometry analysis from cadmium-binding proteins: A computational approach

机译：几何模式预测和协调分析从cadmium-binding蛋白质:一个计算方法

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Cadmium toxicity has been reported to have major health effects including carcinogenicity, respiratory disorders, kidney failure, neurotoxicity and liver dysfunction. Understanding the nature of the association of cadmium with biomolecules has thus become imperative and a key factor in predicting the phenomena behind predisposition to disease. Accordingly, a computational investigation of cadmium-binding characteristics was performed using about 140 cadmium-bound structures and 34 cadmium-binding sequences. The metal-coordinating architecture defining the chelate loops, residue arrangement, secondary-structural characteristics, distances and angles were analyzed. Binding patterns were predicted based on the probability of occurrence of residues within the coordination distance and were further corroborated with sequence patterns obtained from cadmium-binding proteins. About 56 different chelate loops were identified. Based on these chelate loops, putative cadmium-binding patterns were derived that resembled short-length motifs, namely Y-X-G-X-G, Q-X 9-E, E-X 2-E-X 2-E and T-X 5-E-X 2-E, which were observed within the conserved regions of the cadmium-binding proteins. The poorer conservation of residues around these motifs resulted in a deviating pattern against the coordination loops. These structure-based motifs are proposed to be an efficient tool in building chelators for the effective removal of cadmium.
机译：镉的毒性已经被报道健康影响包括致癌性,呼吸系统疾病、肾衰竭,神经毒性和肝脏功能障碍。对协会的本质理解镉与生物分子从而成为命令式和预测的关键因素现象背后的对疾病的易感性。因此,计算调查cadmium-binding特点进行使用约140个cadmium-bound结构和34cadmium-binding序列。架构定义螯合环,残渣安排,secondary-structural特征、距离和角度分析。残留的发生的概率在距离和进一步的协调证实与序列模式获得cadmium-binding蛋白质。螯合循环被确定。螯合环,假定的cadmium-binding模式派生的,像短的长度图案,即Y-X-G-X-G Q-X 9 e,前2-E-X双电子和时距5-E-X双电子,这中观察到cadmium-binding的保守区域蛋白质。围绕这些主题导致偏差循环模式与协调。提出了基于结构的图案是一个有效的工具构建的螯合剂镉的有效去除。

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