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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21857
|2 doi
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|a eng
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|a Ozawa, Tomonaga
|e verfasserin
|4 aut
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|a Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains
|b an ab initio fragment molecular orbital study
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|c 2011
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 08.11.2011
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|a Date Revised 21.11.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a We examined CH/π hydrogen bonds in protein/ligand complexes involving at least one proline residue using the ab initio fragment molecular orbital (FMO) method and the program CHPI. FMO calculations were carried out at the Hartree-Fock (HF)/6-31G*, HF/6-31G**, second-order Møller-Plesset perturbation (MP2)/6-31G*, and MP2/6-31G** levels for three Src homology 3 (SH3) domains and five proline-recognition domains (PRDs) complexed with their corresponding ligand peptides. PRDs use a conserved set of aromatic residues to recognize proline-rich sequences of specific ligands. Many CH/π hydrogen bonds were identified in these complexes. CH/π hydrogen bonds occurred, in particular, in the central part of the proline-rich motifs. Our results suggest that CH/π hydrogen bonds are important in the recognition of SH3 and PRDs by their ligand peptides and play a vital role in the signal transduction system. Combined use of the FMO method and CHPI analysis is a valuable tool for the study of protein/protein and protein/ligand interactions and may be useful in rational drug design
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|a Journal Article
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|a Ligands
|2 NLM
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|a Peptides
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|a Proteins
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|a Proline
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|a 9DLQ4CIU6V
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|a Okazaki, Kosuke
|e verfasserin
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|a Kitaura, Kazuo
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 13 vom: 15. Okt., Seite 2774-82
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:32
|g year:2011
|g number:13
|g day:15
|g month:10
|g pages:2774-82
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|u http://dx.doi.org/10.1002/jcc.21857
|3 Volltext
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