PLBD: protein-ligand binding database of thermodynamic and kinetic intrinsic parameters.
Journal
Database : the journal of biological databases and curation
ISSN: 1758-0463
Titre abrégé: Database (Oxford)
Pays: England
ID NLM: 101517697
Informations de publication
Date de publication:
08 06 2023
08 06 2023
Historique:
received:
31
01
2023
accepted:
15
05
2023
medline:
12
6
2023
pubmed:
8
6
2023
entrez:
8
6
2023
Statut:
ppublish
Résumé
We introduce a protein-ligand binding database (PLBD) that presents thermodynamic and kinetic data of reversible protein interactions with small molecule compounds. The manually curated binding data are linked to protein-ligand crystal structures, enabling structure-thermodynamics correlations to be determined. The database contains over 5500 binding datasets of 556 sulfonamide compound interactions with the 12 catalytically active human carbonic anhydrase isozymes defined by fluorescent thermal shift assay, isothermal titration calorimetry, inhibition of enzymatic activity and surface plasmon resonance. In the PLBD, the intrinsic thermodynamic parameters of interactions are provided, which account for the binding-linked protonation reactions. In addition to the protein-ligand binding affinities, the database provides calorimetrically measured binding enthalpies, providing additional mechanistic understanding. The PLBD can be applied to investigations of protein-ligand recognition and could be integrated into small molecule drug design. Database URL https://plbd.org/.
Identifiants
pubmed: 37290059
pii: 7192311
doi: 10.1093/database/baad040
pmc: PMC10250011
pii:
doi:
Substances chimiques
Ligands
0
Carbonic Anhydrase Inhibitors
0
Carbonic Anhydrases
EC 4.2.1.1
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Lietuvos Mokslo Taryba
ID : S-LLT-20-2
Informations de copyright
© The Author(s) 2023. Published by Oxford University Press.
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