Close Contacts between Carbonyl Oxygen Atoms and Aromatic Centers in Protein Structures: ···
详细信息 查看全文
- 作者：Alok Jain ; Chandra Shekhar Purohit ; Sandeep Verma ; Ramasubbu Sankararamakrishnan
- 刊名：Journal of Physical Chemistry B
- 出版年：2007
- 出版时间：August 2, 2007
- 年：2007
- 卷：111
- 期：30
- 页码：8680 - 8683
- 全文大小：198K
- 年卷期：v.111,no.30(August 2, 2007)
- ISSN：1520-5207
文摘
Lone-pair···
and, more recently, ··· interactions have been studied in small molecule crystal structures,and they are the focus of attention in some biomolecules. In this study, we have systematically analyzed 500high-resolution protein structures (resolution 
1.8 Å) and identified 286 examples in which carbonyl oxygenatoms approach the aromatic centers within a distance of 3.5 Å. Contacts involving backbone carbonyl oxygensare frequently observed in helices and, to some extent, in strands. Geometrical characterization indicates thatthese contacts have geometry in between that of an ideal ··· and a lone-pair··· interaction. Quantummechanical calculations using 6-311++G** basis sets reveal that these contacts give rise to energeticallyfavorable interactions and, along with MD simulations, indicate that such interactions could stabilize secondarystructures.
and, more recently, ··· interactions have been studied in small molecule crystal structures,and they are the focus of attention in some biomolecules. In this study, we have systematically analyzed 500high-resolution protein structures (resolution 1.8 Å) and identified 286 examples in which carbonyl oxygenatoms approach the aromatic centers within a distance of 3.5 Å. Contacts involving backbone carbonyl oxygensare frequently observed in helices and, to some extent, in strands. Geometrical characterization indicates thatthese contacts have geometry in between that of an ideal ··· and a lone-pair··· interaction. Quantummechanical calculations using 6-311++G** basis sets reveal that these contacts give rise to energeticallyfavorable interactions and, along with MD simulations, indicate that such interactions could stabilize secondarystructures.