PXD070051

PXD070051 is an original dataset announced via ProteomeXchange.

Title	Determination of highly accurate small molecule:protein affinity constants at amino acid resolution using Hydrogen Deuterium Exchange Mass Spectrometry (HDX-MS)
Description	Hydrogen Deuterium Exchange Mass Spectrometry (HDX-MS) has been widely adopted as part of the drug development pipeline, frequently used in both the development of biopharmaceuticals and small molecule compound development to assess target engagement spatially. Frequently, HDX-MS analyses are conducted at saturating compound concentrations to produce a compound binding “footprint” where typically the reductions in solvent exchange associated with compound engagement can be interpreted as evidence of a localized hydrogen bond network disruption caused by a binding event. Here we present a workflow of compound titration in both HDX-MS and HDX-MS/MS workflows using ECD to determine compound dissociation constants at a global, peptide and single amino acid resolution. The ability to determine affinity constants in a spatially resolved manner using the automation available to HDX-MS sample production and data analysis is likely to have applications in drug discovery and medicinal chemistry.
HostingRepository	PRIDE
AnnounceDate	2026-04-01
AnnouncementXML	Submission_2026-04-01_15:59:06.714.xml
DigitalObjectIdentifier
ReviewLevel	Peer-reviewed dataset
DatasetOrigin	Original dataset
RepositorySupport	Unsupported dataset by repository
PrimarySubmitter	Glenn Masson
SpeciesList	scientific name: Plasmodium falciparum 58.1; NCBI TaxID: NEWT:1245012;
ModificationList	No PTMs are included in the dataset
Instrument	SELECT SERIES Cyclic IMS

Revision	Datetime	Status	ChangeLog Entry
0	2025-10-29 15:28:00	ID requested
⏵ 1	2026-04-01 15:59:07	announced

10.1021/jasms.6c00020;

Lin D, Magalhaes LG, McMillan J, Eadsforth TC, Stewart G, Cartmill KR, Postis VLG, Masson GR, Residue-Level Determination of Small-Molecule-Protein Affinities by Hydrogen-Deuterium Exchange Mass Spectrometry. J Am Soc Mass Spectrom, ():(2026) [pubmed]

submitter keyword: None

Glenn Masson
contact affiliation	University of Dundee
contact email	gmasson001@dundee.ac.uk
lab head
Glenn Masson
contact affiliation	University of Dundee
contact email	gmasson001@dundee.ac.uk
dataset submitter

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PRIDE project URI

• PRIDE
  1. PXD070051
     1. Label: PRIDE project
     2. Name: Determination of highly accurate small molecule:protein affinity constants at amino acid resolution using Hydrogen Deuterium Exchange Mass Spectrometry (HDX-MS)