Open Access Highly Accessed Research article

Knowledge-based annotation of small molecule binding sites in proteins

Ratna R Thangudu, Manoj Tyagi, Benjamin A Shoemaker, Stephen H Bryant, Anna R Panchenko* and Thomas Madej*

Author Affiliations

National Center for Biotechnology Information, 8600 Rockville Pike, Building 38A, Bethesda, MD 20894 USA

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BMC Bioinformatics 2010, 11:365  doi:10.1186/1471-2105-11-365

Published: 1 July 2010

Additional files

Additional file 1:

Table S1: The most common non-biological small molecules found in protein structure complexes. Table S2: Summary of the IBIS predictions and CDD annotation validation for the 44 bound and unbound structures used as test set to compare with existing geometric approaches. Table S3: Variety of small molecules binding in the ATP binding pocket of tyrosine kinase homologs.

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