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Discovery of a cryptic pocket in the AI-predicted structure of PPM1D phosphatase explains the binding site and potency of its allosteric inhibitors

bioRxiv (Cold Spring Harbor Laboratory)(2023)10.1101/2023.03.22.533829Source: DataRank Database

Discovery of a cryptic pocket in the AI-predicted structure of PPM1D phosphatase explains the binding site and potency of its allosteric inhibitors is a research paper published in bioRxiv (Cold Spring Harbor Laboratory) (2023). On theSindex it has a DataRank of 0. It has been cited 3 times.

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Enrichment:Funding (4 grants)OA: greenTopics (22)IDs (PubMed)SDGs (1)

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Authors (6)

Saulo De Oliveira,Aram Davtyan ORCID,Tigran M. Abramyan ORCID,Gregory R. Bowman ORCID,Henry van den Bedem ORCID

Live enrichment

PubMed:37143823

National Institutes of Health

Grant: 5R01GM124007-03

ALLOSTERIC IMPACT OF NON-ACTIVE-SITE MUTATIONS ON ENZYMATIC FUNCTION

National Institutes of Health

Grant: 1RF1AG067194-01A1

Structural basis for ApoE4-induced Alzheimer's disease

National Science Foundation

Grant: 2218156

Decrypting the functional significance of cryptic surfaces by combining simulations and experiments

National Institutes of Health

Grant: 7F30HL162431-02

Modeling Hidden Myosin Structural States to Predict Drug Specificity and Disease Phenotypes

greenLicense: cc-by-nd

repositoryhttps://www.biorxiv.org/content/biorxiv/early/2023/03/24/2023.03.22.533829.full.pdf

publisherhttps://syndication.highwire.org/content/doi/10.1101/2023.03.22.533829

repositoryhttps://pmc.ncbi.nlm.nih.gov/articles/PMC10055338/pdf/nihpp-2023.03.22.533829v1.pdf

https://doi.org/10.3389/fmolb.2023.1171143

https://doi.org/10.1101/2023.03.22.533829

Fields of Study

0206 medical engineering02 engineering and technology

Keywords

QH301-705.51.1 Normal biological development and functioningmarkov state modelsdeep learningvirtual high throughput screening (vHTS)virtual high throughput screeningBiological Sciencescryptic siteallosteric inhibitionArticlemolecular dynamics simulation5.1 PharmaceuticalsUnderpinning researchBiochemistry and cell biologyMedical biochemistry and metabolomicsMolecular BiosciencesGeneric health relevanceDevelopment of treatments and therapeutic interventionsBiology (General)Cancer

Sustainable Development Goals

SDG 3: 3. Good health