Kapak Resmi

Structure and dynamics of Candida rugosa lipase: the role of organic solvent

The effect of organic solvent on the structure and dynamics of proteins was investigated by multiple molecular dynamics simulations (1 ns each) of Candida rugosa lipase in water and in carbon tetrachloride. The choice of solvent had only a minor structural effect. For both solvents the open and the...

Ful tanımlama

Kaydedildi:
Detaylı Bibliyografya
Asıl Yazarlar: Tejo, Bimo Ario, Salleh, Abu Bakar, Pleiss, Juergen
Materyal Türü: Makale
Dil:English
English
Baskı/Yayın Bilgisi: Springer 2004
Konular:
Candida rugosa
Lipase - chemistry
Organic solvents
Online Erişim:http://psasir.upm.edu.my/id/eprint/18401/1/Structure%20and%20dynamics%20of%20Candida%20rugosa%20lipase.pdf
Etiketler: Etiketle
Etiket eklenmemiş, İlk siz ekleyin!
id oai:psasir.upm.edu.my:18401
record_format eprints
spelling oai:psasir.upm.edu.my:18401 http://psasir.upm.edu.my/id/eprint/18401/ Structure and dynamics of Candida rugosa lipase: the role of organic solvent Tejo, Bimo Ario Salleh, Abu Bakar Pleiss, Juergen The effect of organic solvent on the structure and dynamics of proteins was investigated by multiple molecular dynamics simulations (1 ns each) of Candida rugosa lipase in water and in carbon tetrachloride. The choice of solvent had only a minor structural effect. For both solvents the open and the closed conformation of the lipase were near to their experimental X-ray structures (Cα rms deviation 1-1.3 Å). However, the solvents had a highly specific effect on the flexibility of solvent-exposed side chains: polar side chains were more flexible in water, but less flexible in organic solvent. In contrast, hydrophobic residues were more flexible in organic solvent, but less flexible in water. As a major effect solvent changed the dynamics of the lid, a mobile element involved in activation of the lipase, which fluctuated as a rigid body about its average position. While in water the deviations were about 1.6 Å, organic solvent reduced flexibility to 0.9 Å. This increase rigidity was caused by two salt bridges (Lys85-Asp284, Lys75-Asp79) and a stable hydrogen bond (Lys75-Asn 292) in organic solvent. Thus, organic solvents stabilize the lid but render the side chains in the hydrophobic substrate-binding site more mobile. © Springer-Verlag 2004. Springer 2004-12 Article PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/18401/1/Structure%20and%20dynamics%20of%20Candida%20rugosa%20lipase.pdf Tejo, Bimo Ario and Salleh, Abu Bakar and Pleiss, Juergen (2004) Structure and dynamics of Candida rugosa lipase: the role of organic solvent. Journal of Molecular Modeling, 10 (5-6). pp. 358-366. ISSN 1610-2940 http://dx.doi.org/10.1007/s00894-004-0203-z Candida rugosa Lipase - chemistry Organic solvents doi:10.1007/s00894-004-0203-z English
institution UPM IR
collection UPM IR
language English
English
topic Candida rugosa
Lipase - chemistry
Organic solvents
spellingShingle Candida rugosa
Lipase - chemistry
Organic solvents
Tejo, Bimo Ario
Salleh, Abu Bakar
Pleiss, Juergen
Structure and dynamics of Candida rugosa lipase: the role of organic solvent
description The effect of organic solvent on the structure and dynamics of proteins was investigated by multiple molecular dynamics simulations (1 ns each) of Candida rugosa lipase in water and in carbon tetrachloride. The choice of solvent had only a minor structural effect. For both solvents the open and the closed conformation of the lipase were near to their experimental X-ray structures (Cα rms deviation 1-1.3 Å). However, the solvents had a highly specific effect on the flexibility of solvent-exposed side chains: polar side chains were more flexible in water, but less flexible in organic solvent. In contrast, hydrophobic residues were more flexible in organic solvent, but less flexible in water. As a major effect solvent changed the dynamics of the lid, a mobile element involved in activation of the lipase, which fluctuated as a rigid body about its average position. While in water the deviations were about 1.6 Å, organic solvent reduced flexibility to 0.9 Å. This increase rigidity was caused by two salt bridges (Lys85-Asp284, Lys75-Asp79) and a stable hydrogen bond (Lys75-Asn 292) in organic solvent. Thus, organic solvents stabilize the lid but render the side chains in the hydrophobic substrate-binding site more mobile. © Springer-Verlag 2004.
format Article
author Tejo, Bimo Ario
Salleh, Abu Bakar
Pleiss, Juergen
author_facet Tejo, Bimo Ario
Salleh, Abu Bakar
Pleiss, Juergen
author_sort Tejo, Bimo Ario
title Structure and dynamics of Candida rugosa lipase: the role of organic solvent
title_short Structure and dynamics of Candida rugosa lipase: the role of organic solvent
title_full Structure and dynamics of Candida rugosa lipase: the role of organic solvent
title_fullStr Structure and dynamics of Candida rugosa lipase: the role of organic solvent
title_full_unstemmed Structure and dynamics of Candida rugosa lipase: the role of organic solvent
title_sort structure and dynamics of candida rugosa lipase: the role of organic solvent
publisher Springer
publishDate 2004
url http://psasir.upm.edu.my/id/eprint/18401/1/Structure%20and%20dynamics%20of%20Candida%20rugosa%20lipase.pdf
_version_ 1819294222629470208
score 13.4562235

Benzer Materyaller