DICTIONARY OF PROTEIN SECONDARY STRUCTURE - PATTERN-RECOGNITION OF HYDROGEN-BONDED AND GEOMETRICAL FEATURES
DICTIONARY OF PROTEIN SECONDARY STRUCTURE - PATTERN-RECOGNITION OF HYDROGEN-BONDED AND GEOMETRICAL FEATURES
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DOI：
10.1002/bip.360221211
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发表时间：
1983-01-01
期刊：
影响因子：
2.9
通讯作者：
SANDER, C
中科院分区：
文献类型：
--
作者：
KABSCH, W;SANDER, C
为了成功分析氨基酸序列和蛋白质结构之间的关系，明确且具有物理意义的二级结构定义至关重要。开发了一套简单且物理驱动的二级结构标准，并将其编程为从 X 射线坐标中提取的氢键和几何特征的模式识别过程。协同二级结构被认为是基本氢键模式转和桥的重复。重复的转弯是螺旋，重复的桥是梯子，连接的梯子是片材。几何结构是根据微分几何的扭转和曲率概念定义的。局部链手性是 4 个连续 C.alpha 的扭转旋向性。位置，对于右手螺旋为正，对于理想扭曲 β 片为负。弯曲件定义为弯曲。溶剂暴露量以可能与残留物接触的水分子数给出。最终结果是一级结构的汇编，包括 62 种不同球状蛋白的 SS 键、二级结构和溶剂暴露。该演示采用线性形式：带状图显示总体视图，带状表显示 10,925 个残基中每个残基的详细信息。该词典还可以计算机可读的形式用于蛋白质结构预测工作。
For a successful analysis of the relation between amino acid sequence and protein structure an unambiguous and physically meaningful definition of secondary structure is essential. A set of simple and physically motivated criteria for secondary structure was developed, programmed as a pattern-recognition process of H-bonded and geometrical features extracted from X-ray coordinates. Cooperative secondary structure is recognized as repeats of the elementary H-bonding patterns turn and bridge. Repeating turns are helices, repeating bridges are ladders, connected ladders are sheets. Geometric structure is defined in terms of the concepts torsion and curvature of differential geometry. Local chain chirality is the torsional handedness of 4 consecutive C.alpha. positions and is positive for right-handed helices and negative for ideal twisted .beta.-sheets. Curved pieces are defined as bends. Solvent exposure is given as the number of water molecules in possible contact with a residue. The end result is a compilation of the primary structure, including SS bonds, secondary structure and solvent exposure of 62 different globular proteins. The presentation is in linear form: strip graphs for an overall view and strip tables for the details of each of 10,925 residues. The dictionary is also available in computer-readable form for protein structure prediction work.