2-氯-4-硝基苯基-beta-d-神经酰胺乳糖苷 | 120583-41-7

• 物质功能分类: 生物化工 - 糖类化合物 - 双糖
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-氯-4-硝基苯基-beta-d-神经酰胺乳糖苷
• 中文别名: 2-氯-4-硝基苯基-Β-D-吡喃乳糖苷
• 英文名称: 2-chloro-4-nitrophenyl β-D-lactoside
• 英文别名: 2-Chloro-4-nitrophenyl-beta-D-lactoside；(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-(2-chloro-4-nitrophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• CAS: 120583-41-7
• 化学式: C₁₈H₂₄ClNO₁₃
• mdl: MFCD00037473
• 分子量: 497.84
• InChiKey: RFGBZYLCQCJGOG-MUKCROHVSA-N

物化性质

• 沸点：
  801.9±65.0 °C(Predicted)
• 密度：
  1.75±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.9
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  224
• 氢给体数：
  7
• 氢受体数：
  13

安全信息

• 安全说明：
  S22,S24/25
• WGK Germany：
  3
• 储存条件：
  2-8°C

反应信息

• 作为反应物：
  描述：

  2-氯-4-硝基苯基-beta-d-神经酰胺乳糖苷 在 cellobiohydrolase I from Trichoderma harzianum 作用下， 以 aq. acetate buffer 为溶剂， 生成 2-氯-4-硝基苯酚
  参考文献：
  名称：

  Joint X-ray crystallographic and molecular dynamics study of cellobiohydrolase I fromTrichoderma harzianum: deciphering the structural features of cellobiohydrolase catalytic activity

  摘要：

  Aiming to contribute toward the characterization of new, biotechnologically relevant cellulolytic enzymes, we report here the first crystal structure of the catalytic core domain of Cel7A (cellobiohydrolase I) from the filamentous fungus Trichoderma harzianum IOC 3844. Our structural studies and molecular dynamics simulations show that the flexibility of Tyr260, in comparison with Tyr247 from the homologous Trichoderma reesei Cel7A, is enhanced as a result of the short side‐chains of adjacent Val216 and Ala384 residues and creates an additional gap at the side face of the catalytic tunnel. T. harzianum cellobiohydrolase I also has a shortened loop at the entrance of the cellulose‐binding tunnel, which has been described to interact with the substrate in T. reesei Cel7A. These structural features might explain why T. harzianum Cel7A displays higher kcat and Km values, and lower product inhibition on both glucoside and lactoside substrates, compared with T. reesei Cel7A.

  DOI：

  10.1111/febs.12049