Journal Article

PUBDB-2024-01661

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png SiteMine: Large‐scale Binding Site Similarity Searching in Protein Structure Databases

Reim, T. ; Ehrt, C. ; Graef, J. ; Guenther, S.CFEL*XFEL.EU*DESY* ; Meents, A.CFEL*XFEL.EU*DESY* ; Rarey, M. (Corresponding author)Extern*

2024
Wiley-VCH Weinheim

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Please use a persistent id in citations: doi:10.1002/ardp.202300661  doi:10.3204/PUBDB-2024-01661

Abstract: Drug discovery and design challenges, such as drug repurposing, analyzing protein–ligand and protein–protein complexes, ligand promiscuity studies, or function prediction, can be addressed by protein binding site similarity analysis. Although numerous tools exist, they all have individual strengths and drawbacks with regard to run time, provision of structure superpositions, and applicability to diverse application domains. Here, we introduce SiteMine, an all-in-one database-driven, alignment-providing binding site similarity search tool to tackle the most pressing challenges of binding site comparison. The performance of SiteMine is evaluated on the ProSPECCTs benchmark, showing a promising performance on most of the data sets. The method performs convincingly regarding all quality criteria for reliable binding site comparison, offering a novel state-of-the-art approach for structure-based molecular design based on binding site comparisons. In a SiteMine showcase, we discuss the high structural similarity between cathepsin L and calpain 1 binding sites and give an outlook on the impact of this finding on structure-based drug design. SiteMine is available at https://uhh.de/naomi.

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Contributing Institute(s):

1. FS-Photon Science (FS-PS)
2. FS-CFEL-1 Fachgruppe BMX (FS-CFEL-1-BMX)
3. FS-CFEL-1 (Group Leader: Henry Chapman) (CFEL-I)

Research Program(s):

1. 633 - Life Sciences – Building Blocks of Life: Structure and Function (POF4-633) (POF4-633)
2. HIDSS-0002 - DASHH: Data Science in Hamburg - Helmholtz Graduate School for the Structure of Matter (2019_IVF-HIDSS-0002) (2019_IVF-HIDSS-0002)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2024

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Database coverage:
; ; ; BIOSIS Previews ; Biological Abstracts ; Chemical Reactions ; Clarivate Analytics Master Journal List ; Current Contents - Life Sciences ; DEAL Wiley ; Essential Science Indicators ; IF >= 5 ; Index Chemicus ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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