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The Magnesium Project

Volunteer Resources - Biology

Databases and Web Sites

IPRS, Inc.

http://www.iprsinc.org

Software/Computer Tools
Cn3D – 3D structure visualization
rasMOL – molecular modeling and visualization
SMILES – chemical naming system
CHARM
FoldIt – protein folding modeling software
Jmol
Other

PIDD - -Protein Inter-Atomic Distance Differences -  at http://www.math.iastate.edu/pidd

Proteopedia wiki – see also http://www.umass.edu/microbio/rasmol/

 

Sites to use for search of general medical/biological research information.

 http://www.ncbi.nlm.nih.gov/sites/entrez?db=pubmed

 http://www.ncbi.nlm.nih.gov/sites/entrez

 Sites to use for search of enzymes, proteins, etc.

http://www.ncbi.nlm.nih.gov/sites/entrez?db=Protein&itool=toolbar

www.expasy.com site

http://expasy.org/sprot/

 http://www.expasy.org/cgi-bin/sprot-search-de?DNA%20methyltransferase

 http://www.uniprot.org

 http://spdbv.vital-it.ch/

http://spdbv.vital-it.ch/content.html

 Sites to use for Nutrition Data

USDA

http://fnic.nal.usda.gov/nal_display/index.php?info_center=4&tax_level=1&tax_subject=253

http://fnic.nal.usda.gov/nal_display/index.php?info_center=4&tax_level=1&tax_subject=257

 National Academy of Sciences 

http://www.livestrong.com/article/30837-minimum-daily-vitamin-mineral/

DRI and MDR

http://www.ncbi.nlm.nih.gov/sites/entrez?db=pubmed

Nutrition Resource Information
    Oregon State University - Micronutrient Information Center, posted by Jane Higdon, Ph.D.

The Oregon State University Linus Pauling Micronutrient Information Center  has fact sheets about many of the vitamins and minerals here:  http://lpi.oregonstate.edu/infocenter/minerals/magnesium/

Food and Nutrition Information Center (FNIC) at the National Agricultural Library (NAL) for USDA.  Our Web site (http://fnic.nal.usda.gov ) provides many credible food and nutrition resources. 

You can find reports or lists of the foods containing magnesium on the USDA Nutrient Data Laboratory Nutrient List webpage (titled Reports by Single Nutrients):  http://www.ars.usda.gov/Services/docs.htm?docid=22114. This can also be accessed by clicking on “Food Composition” on our Web site.

You can view the reports sorted either alphabetically by food description (click on “A”) (https://www.ars.usda.gov/SP2UserFiles/Place/12354500/Data/SR24/nutrlist/sr24a304.pdf) or in descending order by nutrient content (click on “W”) (https://www.ars.usda.gov/SP2UserFiles/Place/12354500/Data/SR24/nutrlist/sr24w304.pdf) in terms of common household measures (e.g., one cup).

For more information on some of these specific nutrients, including many of the vitamins and minerals, please visit the National Institutes of Health Office of Dietary Supplements facts sheets webpage here:  http://ods.od.nih.gov/factsheets/Magnesium-HealthProfessional

To search for publications you can use AGRICOLA which is a primary source for agricultural information. From the NAL home page (http://www.nal.usda.gov/index.shtml)  click on “Search the NAL Catalog (AGRICOLA)” which is located on the right hand side of the page under “I Want To…”  Here is a direct link: http://agricola.nal.usda.gov/ .  For assistance using the database please refer to this page: http://agricola.nal.usda.gov/help/quicksearch.html .

  

KEGG Databases

http://www.genome.ad.jp/kegg

http://www.genome.jp/kegg/kegg2.html - Encyclopedia - top level directory to all KEGG databases

http://www.genome.jp/kegg/pathway.html

Includes metabolic pathways, genomics, diseases, ligands, drugs, etc.

KEGG – pathways for mineral metabolism – see e.g. http://www.kegg.jp/dbget-bin/www_bget?cpd:C00305

 Biochemical pathways

Calcium Signaling

http://www.genome.jp/kegg/pathway/hsa/hsa04020.html

 MAPK Signaling (Mitogen Activated Protein Kinase) – most kinases are Mg activated 

http://www.genome.jp/kegg/pathway/hsa/hsa04010.html

 - see also MAPK Pathway References:  http://www.genome.jp/kegg-bin/path_ref_list?pathway=04010

 - see also Ortholog tables  http://www.genome.jp/kegg/ortholog/tab04010.html

See also: Receptor Tyrosine Kinases
See also: G Protein Coupled Receptors

 Calcium Channel Blocker Agents

http://www.genome.jp/kegg/pathway/map/map07036.html

 Diseases

http://www.genome.jp/kegg/pathway.html#disease

 5. Human Diseases – the only ones currently in this database

 5.1 Neurodegenerative Disorders

 

Alzheimer's disease
Parkinson's disease
Amyotrophic lateral sclerosis (ALS)
Huntington's disease
Dentatorubropallidoluysian atrophy (DRPLA)
Prion disease

 

5.2 Infectious Diseases

 

Cholera
Epithelial cell signaling in Helicobacter pylori infection
Pathogenic Escherichia coli infection
New!

Infectious diseases

5.3 Metabolic Disorders

 

Type I diabetes mellitus
Type II diabetes mellitus
Maturity onset diabetes of the young

 Diabetes type I Reference List excerpt – as an example

http://www.genome.jp/kegg-bin/path_ref_list?pathway=04940

 PATHWAY Reference

ENTRY

04940

NAME

Type I diabetes mellitus

 

REFERENCE

PMID:9719467

AUTHORS

Rabinovitch A, Suarez-Pinzon WL.

TITLE

Cytokines and their roles in pancreatic islet beta-cell destruction and insulin-dependent diabetes mellitus.

JOURNAL

Biochem Pharmacol 55:1139-49 (1998)

 

REFERENCE

PMID:11507694

AUTHORS

Cox NJ, Wapelhorst B, Morrison VA, Johnson L, Pinchuk L, Spielman RS, Todd JA, Concannon P.

TITLE

Seven regions of the genome show evidence of linkage to type 1 diabetes in a consensus analysis of 767 multiplex families.

JOURNAL

Am J Hum Genet 69:820-30 (2001)

 =-=

Detailed list along with genetic and hsa pathway codes – An example

   Pyruvate metabolism

    Lipoamide dehydrogenase deficiency

      Pyruvate metabolism [HSA:DLD] [PATH:hsa00620 hsa00020]

        /dbget-bin/www_bget?hsa+DLD

        /kegg-bin/mark_pathway_www?%40hsa00620/hsa:1738/cpd:C00256

     Pyruvate dehydrogenase deficiency

      Pyruvate metabolism [HSA:PDHA1] [PATH:hsa00620]

    Pyruvate carboxylase deficiency

      Pyruvate metabolism [HSA:PC] [PATH:hsa00620]

   Carbohydrate metabolism

    Glycogen storage disease

      Glycogen metabolism [HSA:G6PC GAA AGL GBE1 PYGL PFKM GYS2] [PATH:hsa00500 hsa00010]

    Galactosemia

      Galactose metabolism [HSA:GALT] [PATH:hsa00052]

    Fructose intolerance

      Fructose metabolism [HSA:ALDOB] [PATH:hsa00010]

   Lipid metabolism

    Gaucher disease

      Glycosphingolipid metabolism [HSA:GBA] [PATH:hsa00600]

    Tay-Sachs disease

      Globoside metabolism [HSA:HEXA] [PATH:hsa00603 hsa00604]

    Niemann-Pick disease

      Glycosphingolipid metabolism [HSA:SMPD1] [PATH:hsa00600]

    Fabry disease

      Glycolipid metabolism [HSA:GLA] [PATH:hsa00561 hsa00600 hsa00603]

 

1: Novartis Found Symp. 2002;247:91-101; discussion 101-3, 119-28, 244-52.

 

The KEGG database.
Kanehisa M.
Bioinformatics Center, Institute for Chemical Research, Kyoto University, Uji, Kyoto 611-0011, Japan.

KEGG (http://www.genome.ad.jp/kegg/) is a suite of databases and associated software for understanding and simulating higher-order functional behaviours of the cell or the organism from its genome information. First, KEGG computerizes data and knowledge on protein interaction networks (PATHWAY database) and chemical reactions (LIGAND database) that are responsible for various cellular processes. Second, KEGG attempts to reconstruct protein interaction networks for all organisms whose genomes are completely sequenced (GENES and SSDB databases). Third, KEGG can be utilized as reference knowledge for functional genomics (EXPRESSION database) and proteomics (BRITE database) experiments. I will review the current status of KEGG and report on new developments in graph representation and graph computations.

Publication Types: Review

PMID: 12539951 [PubMed - indexed for MEDLINE]

 Other Databases

Pubmed – literature search

http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed

Entrez – Literature

http://www.ncbi.nlm.nih.gov/gquery/gquery.fcgi

 Structural analysis

PDB - www.rcsb.org/pdb

MMDB at www.ncbi.nlm.nih.gov/Structure

SCOP www.scop.mrc-lmb.cam.ac.uk/scop

CATH www.biochem.ucl.ac.uk/bsm/cath_new

Swiss-Model (via ExPASy)  http://www.expasy.ch/swissmod/SWISS_MODEL.html

 Pharmaceutical Compounds / Ligands / Agonists / Antagonists, etc. –IUPHAR

            Source: www.IUPHAR-db.org/DATABASE/

 Sequencing

            BLAST and BLASTP – NIH

http://ncbi.nih.gov/Structure/MISC/linking.html

http://www.ncbi.nlm.nih.gov/BLAST/

The Basic Local Alignment Search Tool (BLAST) finds regions of local similarity between sequences. The program compares nucleotide or protein sequences to sequence databases and calculates the statistical significance of matches. BLAST can be used to infer functional and evolutionary relationships between sequences as well as help identify members of gene families.

 Compare multiple sequences using 

Dotlet  at www.ch.embnet.org

Lalign   www.ch.embnet.org/software/LALIGN_form.html

 Proteomics

            PKR – Protein Kinase Resource – Univ. of California at San Diego, LaJolla

 Genomics

OMIM  Online Mendelian Inheritance in Man http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=OMIM

Welcome to OMIM, Online Mendelian Inheritance in Man. This database is a catalog of human genes and genetic disorders authored and edited by Dr. Victor A. McKusick and his colleagues at Johns Hopkins and elsewhere, and developed for the World Wide Web by NCBI, the National Center for Biotechnology Information. The database contains textual information and references. It also contains copious links to MEDLINE and sequence records in the Entrez system, and links to additional related resources at NCBI and elsewhere.

Models / Tools

            GESAPI – Modeling language

            SBML – Systems biology Markup Language – Caltech, et al.

UltraSAN

Miscellaneous proprietary tools/modeling software – Comsol – www.comsol.com etc.

See Volunteer Resource for Modeling

Chemical Databases

American Chemical Society – have to pay to get full articles, but can get abstracts and citations and go to library to copy the full article.

http://chemport.cas.org/cgi-bin/sdcgi

 Pharmaceutical Compounds / Ligands / Agonists / Antagonists, etc. –IUPHAR

            Source: www.IUPHAR-db.org/DATABASE/

 Disease Codes

http://www.cdc.gov/nchs/icd.htm

 Magnesium Research: Vol.23, n°1, 2010

On-line Newsletter alert from John Libbey Eurotext.

Web Version

http://www.jle.com/e-docs/00/04/55/8A/liste_jle_news_mrh_html.md

 
Some of the relevant procedure codes (HCPC) I have identified are:
Total Calcium 82310
Magnesium 83735
Serum sodium 84295
Serum potassium 84132
serum albumin 82040
total protein 84155

===-=

Protein Analysis Tools – (from SAR I-II folder)

From:    http://www.expasy.org/tools/#secondary

See html file for full list.

 

Topology prediction

·         PSORT - Prediction of protein subcellular localization

·         TargetP - Prediction of subcellular location

·         DAS - Prediction of transmembrane regions in prokaryotes using the Dense Alignment Surface method (Stockholm University)

·         HMMTOP - Prediction of transmembrane helices and topology of proteins (Hungarian Academy of Sciences)

·         PredictProtein - Prediction of transmembrane helix location and topology (Columbia University)

·         SOSUI - Prediction of transmembrane regions (TUAT; Tokyo Univ. of Agriculture & Technology)

·         TMAP - Transmembrane detection based on multiple sequence alignment (Karolinska Institut; Sweden)

·         TMHMM - Prediction of transmembrane helices in proteins (CBS; Denmark)

·         TMpred - Prediction of transmembrane regions and protein orientation (EMBnet-CH)

·         TopPred 2 - Topology prediction of membrane proteins (Stockholm University)

 

Primary structure analysis

·         ProtParam - Physico-chemical parameters of a protein sequence (amino-acid and atomic compositions, pI, extinction coefficient, etc.)

·         Compute pI/Mw - Compute the theoretical pI and Mw from a Swiss-Prot or TrEMBL entry or for a user sequence

·         MW, pI, Titration curve - Computes pI, composition and allows to see a titration curve

·         REP - Searches a protein sequence for repeats

·         REPRO - De novo repeat detection in protein sequences

·         Radar - De novo repeat detection in protein sequences

·         SAPS - Statistical analysis of protein sequences at EMBnet-CH [Also available at EBI]

·         Coils - Prediction of coiled coil regions in proteins (Lupas's method) at EMBnet-CH [Also available at PBIL]

·         Paircoil - Prediction of coiled coil regions in proteins (Berger's method)

·         Multicoil - Prediction of two- and three-stranded coiled coils

·         2ZIP - Prediction of Leucine Zippers

·         PESTfind - Identification of PEST regions at EMBnet Austria

·         HLA_Bind - Prediction of MHC type I (HLA) peptide binding

·         SYFPEITHI - Prediction of MHC type I and II peptide binding

·         ProtScale Amino acid scale representation (Hydrophobicity, other conformational parameters, etc.)

·         Drawhca - Draw an HCA (Hydrophobic Cluster Analysis) plot of a protein sequence

·         Protein Colourer - Tool for coloring your amino acid sequence

·         Three To One - Tool to convert a three-letter coded amino acid sequence to single letter code

·         Colorseq - Tool to highlight (in red) a selected set of residues in a protein sequence

·         HelixWheel / HelixDraw - Representations of a protein fragment as a helical wheel

·         RandSeq - Random protein sequence generator

 

Secondary structure prediction

·         AGADIR - An algorithm to predict the helical content of peptides

·         APSSP - Advanced Protein Secondary Structure Prediction Server

·         GOR - Garnier et al, 1996

·         HNN - Hierarchical Neural Network method (Guermeur, 1997)

·         Jpred - A consensus method for protein secondary structure prediction at University of Dundee

·         JUFO - Protein secondary structure prediction from sequence (neural network)

·         nnPredict - University of California at San Francisco (UCSF)

·         PredictProtein - PHDsec, PHDacc, PHDhtm, PHDtopology, PHDthreader, MaxHom, EvalSec from Columbia University

·         Prof - Cascaded Multiple Classifiers for Secondary Structure Prediction

·         PSA - BioMolecular Engineering Research Center (BMERC) / Boston

·         PSIpred - Various protein structure prediction methods at Brunel University

·         SOPMA - Geourjon and Deléage, 1995

·         SSpro - Secondary structure prediction using bidirectional recurrent neural networks at University of California

 

Tertiary structure

Tertiary structure analysis

·         iMolTalk - An Interactive Protein Structure Analysis Server

·         MolTalk - A computational environment for structural bioinformatics

·         Seq2Struct - A web resource for the identification of sequence-structure links

Tertiary structure prediction

Comparative modeling

·         SWISS-MODEL An automated knowledge-based protein modelling server

·         3Djigsaw - Three-dimensional models for proteins based on homologues of known structure

·         CPHmodels - Automated neural-network based protein modelling server

·         ESyPred3D - Automated homology modeling program using neural networks

·         Geno3d - Automatic modelling of protein three-dimensional structure

·         SDSC1 - Protein Structure Homology Modeling Server

Threading

·         3D-PSSM - Protein fold recognition using 1D and 3D sequence profiles coupled with secondary structure information (Foldfit)

·         Fugue - Sequence-structure homology recognition

·         Libellula - Neural network approach to evaluate fold recognition results

·         LOOPP - Sequence to sequence, sequence to structure, and structure to structure alignment

·         SAM-T02 - HMM-based Protein Structure Prediction

·         Threader - Protein fold recognition

·         ProSup - Protein structure superimposition

·         SWEET - Constructing 3D models of saccharides from their sequences

Ab initio

·         HMMSTR/Rosetta - Prediction of protein structure from sequence

Assessing tertiary structure prediction

·         Anolea - Atomic Non-Local Environment Assessment

·         Biotech Validation Suite for Protein Structures

·         EVA - EValuation of Automatic protein structure prediction

·         LiveBench - Continuous Benchmarking of Structure Prediction Servers

·         PROCHECK - Verification of the stereochemical quality of a protein structure

·         What If - Protein structure analysis program for mutant prediction, structure verification, molecular graphics

Molecular modeling and visualization tools

·         Swiss-PdbViewer - A program to display, analyse and superimpose protein 3D structures

·         Astex Viewer

·         MolMol

·         Rasmol

·         VMD

Prediction of disordered regions

·         DisEMBL - Protein disorder prediction

·         GlobPlot - Protein disorder/order/globularity/domain predictor

 

 

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Revised: December 23, 2011