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Structure prediction of a multi-domain EF-hand Ca2+ binding protein by PROPAINOR

DSpace at IIT Bombay

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Title Structure prediction of a multi-domain EF-hand Ca2+ binding protein by PROPAINOR
 
Creator JYOTHI, S
MUSTAFI, SM
CHARY, KVR
JOSHI, RR
 
Subject amino-acids
model
potentials
algorithm
calcium
computational protein structure prediction
distance geometry
nmr
nonparametric statistics
 
Description PROPAINOR is a new algorithm developed for ab initio prediction of the 3D structures of proteins using knowledge-based nonparametric multivariate statistical methods. This algorithm is found to be most efficient in terms of computational simplicity and prediction accuracy for single-domain proteins as compared to other ab initio methods. In this paper, we have used the algorithm for the atomic structure prediction of a multi-domain (two-domain) calcium-binding protein, whose solution structure has been deposited in the PDB recently (PDB ID: 1JFK). We have studied the sensitivity of the predicted structure to NMR distance restraints with their incorporation as an additional input. Further, we have compared the predicted structures in both these cases with the NMR derived solution structure reported earlier. We have also validated the refined structure for proper stereochemistry and favorable packing environment with good results and elucidated the role of the central linker.
 
Publisher SPRINGER
 
Date 2011-08-29T19:40:34Z
2011-12-26T12:58:44Z
2011-12-27T05:49:10Z
2011-08-29T19:40:34Z
2011-12-26T12:58:44Z
2011-12-27T05:49:10Z
2005
 
Type Article
 
Identifier JOURNAL OF MOLECULAR MODELING, 11(6), 481-488
1610-2940
http://dx.doi.org/10.1007/s00894-005-0256-7
http://dspace.library.iitb.ac.in/xmlui/handle/10054/12174
http://hdl.handle.net/10054/12174
 
Language en