Predicting metal-binding site residues in low-resolution structural models. 2004

Jaspreet Singh Sodhi, and Kevin Bryson, and Liam J McGuffin, and Jonathan J Ward, and Lorenz Wernisch, and David T Jones
Bioinformatics Unit, Department of Computer Science, University College London, Gower Street, WC1E 6BT, UK.

The accurate prediction of the biochemical function of a protein is becoming increasingly important, given the unprecedented growth of both structural and sequence databanks. Consequently, computational methods are required to analyse such data in an automated manner to ensure genomes are annotated accurately. Protein structure prediction methods, for example, are capable of generating approximate structural models on a genome-wide scale. However, the detection of functionally important regions in such crude models, as well as structural genomics targets, remains an extremely important problem. The method described in the current study, MetSite, represents a fully automatic approach for the detection of metal-binding residue clusters applicable to protein models of moderate quality. The method involves using sequence profile information in combination with approximate structural data. Several neural network classifiers are shown to be able to distinguish metal sites from non-sites with a mean accuracy of 94.5%. The method was demonstrated to identify metal-binding sites correctly in LiveBench targets where no obvious metal-binding sequence motifs were detectable using InterPro. Accurate detection of metal sites was shown to be feasible for low-resolution predicted structures generated using mGenTHREADER where no side-chain information was available. High-scoring predictions were observed for a recently solved hypothetical protein from Haemophilus influenzae, indicating a putative metal-binding site.

UI MeSH Term Description Entries
D008670 Metals Electropositive chemical elements characterized by ductility, malleability, luster, and conductance of heat and electricity. They can replace the hydrogen of an acid and form bases with hydroxyl radicals. (Grant & Hackh's Chemical Dictionary, 5th ed) Metal
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D008962 Models, Theoretical Theoretical representations that simulate the behavior or activity of systems, processes, or phenomena. They include the use of mathematical equations, computers, and other electronic equipment. Experimental Model,Experimental Models,Mathematical Model,Model, Experimental,Models (Theoretical),Models, Experimental,Models, Theoretic,Theoretical Study,Mathematical Models,Model (Theoretical),Model, Mathematical,Model, Theoretical,Models, Mathematical,Studies, Theoretical,Study, Theoretical,Theoretical Model,Theoretical Models,Theoretical Studies
D011506 Proteins Linear POLYPEPTIDES that are synthesized on RIBOSOMES and may be further modified, crosslinked, cleaved, or assembled into complex proteins with several subunits. The specific sequence of AMINO ACIDS determines the shape the polypeptide will take, during PROTEIN FOLDING, and the function of the protein. Gene Products, Protein,Gene Proteins,Protein,Protein Gene Products,Proteins, Gene
D003198 Computer Simulation Computer-based representation of physical systems and phenomena such as chemical processes. Computational Modeling,Computational Modelling,Computer Models,In silico Modeling,In silico Models,In silico Simulation,Models, Computer,Computerized Models,Computer Model,Computer Simulations,Computerized Model,In silico Model,Model, Computer,Model, Computerized,Model, In silico,Modeling, Computational,Modeling, In silico,Modelling, Computational,Simulation, Computer,Simulation, In silico,Simulations, Computer
D001665 Binding Sites The parts of a macromolecule that directly participate in its specific combination with another molecule. Combining Site,Binding Site,Combining Sites,Site, Binding,Site, Combining,Sites, Binding,Sites, Combining
D016208 Databases, Factual Extensive collections, reputedly complete, of facts and data garnered from material of a specialized subject area and made available for analysis and application. The collection can be automated by various contemporary methods for retrieval. The concept should be differentiated from DATABASES, BIBLIOGRAPHIC which is restricted to collections of bibliographic references. Databanks, Factual,Data Banks, Factual,Data Bases, Factual,Data Bank, Factual,Data Base, Factual,Databank, Factual,Database, Factual,Factual Data Bank,Factual Data Banks,Factual Data Base,Factual Data Bases,Factual Databank,Factual Databanks,Factual Database,Factual Databases
D017434 Protein Structure, Tertiary The level of protein structure in which combinations of secondary protein structures (ALPHA HELICES; BETA SHEETS; loop regions, and AMINO ACID MOTIFS) pack together to form folded shapes. Disulfide bridges between cysteines in two different parts of the polypeptide chain along with other interactions between the chains play a role in the formation and stabilization of tertiary structure. Tertiary Protein Structure,Protein Structures, Tertiary,Tertiary Protein Structures
D023281 Genomics The systematic study of the complete DNA sequences (GENOME) of organisms. Included is construction of complete genetic, physical, and transcript maps, and the analysis of this structural genomic information on a global scale such as in GENOME WIDE ASSOCIATION STUDIES. Functional Genomics,Structural Genomics,Comparative Genomics,Genomics, Comparative,Genomics, Functional,Genomics, Structural

Related Publications

Jaspreet Singh Sodhi, and Kevin Bryson, and Liam J McGuffin, and Jonathan J Ward, and Lorenz Wernisch, and David T Jones
March 2018, Biochemical and biophysical research communications,
Jaspreet Singh Sodhi, and Kevin Bryson, and Liam J McGuffin, and Jonathan J Ward, and Lorenz Wernisch, and David T Jones
May 2019, EMBO reports,
Jaspreet Singh Sodhi, and Kevin Bryson, and Liam J McGuffin, and Jonathan J Ward, and Lorenz Wernisch, and David T Jones
March 2010, International journal of biological macromolecules,
Jaspreet Singh Sodhi, and Kevin Bryson, and Liam J McGuffin, and Jonathan J Ward, and Lorenz Wernisch, and David T Jones
February 2012, Proteins,
Jaspreet Singh Sodhi, and Kevin Bryson, and Liam J McGuffin, and Jonathan J Ward, and Lorenz Wernisch, and David T Jones
November 1971, FEBS letters,
Jaspreet Singh Sodhi, and Kevin Bryson, and Liam J McGuffin, and Jonathan J Ward, and Lorenz Wernisch, and David T Jones
May 2021, The Science of the total environment,
Jaspreet Singh Sodhi, and Kevin Bryson, and Liam J McGuffin, and Jonathan J Ward, and Lorenz Wernisch, and David T Jones
January 1991, NIDA research monograph,
Jaspreet Singh Sodhi, and Kevin Bryson, and Liam J McGuffin, and Jonathan J Ward, and Lorenz Wernisch, and David T Jones
March 2023, bioRxiv : the preprint server for biology,
Jaspreet Singh Sodhi, and Kevin Bryson, and Liam J McGuffin, and Jonathan J Ward, and Lorenz Wernisch, and David T Jones
April 2023, Protein science : a publication of the Protein Society,
Jaspreet Singh Sodhi, and Kevin Bryson, and Liam J McGuffin, and Jonathan J Ward, and Lorenz Wernisch, and David T Jones
January 1993, Biochemistry,
Copied contents to your clipboard!