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Computational Docking of L-arginine and its structural analogues to C-terminal domain of escherichia coli arginine repressor protein (ARGRC)

The arginine repressor (ArgR) of Escherichia coli binds to six L-arginine molecules that act as its co-repressor in order to bind to DNA. The binding of L-arginine molecules as well as its structural analogues is compared by means of computational docking. A grid-based energy evaluation method combi...

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Main Authors: Kueh, R., Rahman, N.A., Merican, A.F.
Format: Article
Published: 2003
Subjects:
QH301 Biology
Online Access:http://eprints.um.edu.my/4944/
http://download.springer.com/static/pdf/770/art%253A10.1007%252Fs00894-002-0115-8.pdf?auth66=1352860188_9165e8f0f79f9ff88643d6f3d558c662&ext=.pdf
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spelling my.um.eprints.49442013-03-04T01:43:52Z http://eprints.um.edu.my/4944/ Computational Docking of L-arginine and its structural analogues to C-terminal domain of escherichia coli arginine repressor protein (ARGRC) Kueh, R. Rahman, N.A. Merican, A.F. QH301 Biology The arginine repressor (ArgR) of Escherichia coli binds to six L-arginine molecules that act as its co-repressor in order to bind to DNA. The binding of L-arginine molecules as well as its structural analogues is compared by means of computational docking. A grid-based energy evaluation method combined with a Monte Carlo simulated annealing process was used in the automated docking. For all ligands, the docking procedure proposed more than one binding site in the C-terminal domain of ArgR (ArgRc). Interaction patterns of ArgRc with L-arginine were also observed for L-canavanine and L-citrulline. L-Lysine and L-homoarginine, on the other hand, were shown to bind poorly at the binding site. 2003 Article PeerReviewed Kueh, R. and Rahman, N.A. and Merican, A.F. (2003) Computational Docking of L-arginine and its structural analogues to C-terminal domain of escherichia coli arginine repressor protein (ARGRC). Journal of Molecular Modeling, 9 (2). pp. 88-98. ISSN 0948-5023 http://download.springer.com/static/pdf/770/art%253A10.1007%252Fs00894-002-0115-8.pdf?auth66=1352860188_9165e8f0f79f9ff88643d6f3d558c662&ext=.pdf 10.1007/s00894-002-0115-8
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic QH301 Biology
spellingShingle QH301 Biology
Kueh, R.
Rahman, N.A.
Merican, A.F.
Computational Docking of L-arginine and its structural analogues to C-terminal domain of escherichia coli arginine repressor protein (ARGRC)
description The arginine repressor (ArgR) of Escherichia coli binds to six L-arginine molecules that act as its co-repressor in order to bind to DNA. The binding of L-arginine molecules as well as its structural analogues is compared by means of computational docking. A grid-based energy evaluation method combined with a Monte Carlo simulated annealing process was used in the automated docking. For all ligands, the docking procedure proposed more than one binding site in the C-terminal domain of ArgR (ArgRc). Interaction patterns of ArgRc with L-arginine were also observed for L-canavanine and L-citrulline. L-Lysine and L-homoarginine, on the other hand, were shown to bind poorly at the binding site.
format Article
author Kueh, R.
Rahman, N.A.
Merican, A.F.
author_facet Kueh, R.
Rahman, N.A.
Merican, A.F.
author_sort Kueh, R.
title Computational Docking of L-arginine and its structural analogues to C-terminal domain of escherichia coli arginine repressor protein (ARGRC)
title_short Computational Docking of L-arginine and its structural analogues to C-terminal domain of escherichia coli arginine repressor protein (ARGRC)
title_full Computational Docking of L-arginine and its structural analogues to C-terminal domain of escherichia coli arginine repressor protein (ARGRC)
title_fullStr Computational Docking of L-arginine and its structural analogues to C-terminal domain of escherichia coli arginine repressor protein (ARGRC)
title_full_unstemmed Computational Docking of L-arginine and its structural analogues to C-terminal domain of escherichia coli arginine repressor protein (ARGRC)
title_sort computational docking of l-arginine and its structural analogues to c-terminal domain of escherichia coli arginine repressor protein (argrc)
publishDate 2003
url http://eprints.um.edu.my/4944/
http://download.springer.com/static/pdf/770/art%253A10.1007%252Fs00894-002-0115-8.pdf?auth66=1352860188_9165e8f0f79f9ff88643d6f3d558c662&ext=.pdf
_version_ 1643687445908160512
score 13.19449

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