2025
Relationship between immunogenicity and protein structure at amino acid substitution sites of blood group antigens
Howe J, Stack G. Relationship between immunogenicity and protein structure at amino acid substitution sites of blood group antigens. Blood 2025, 146: 504-517. PMID: 40163810, DOI: 10.1182/blood.2024025071.Peer-Reviewed Original ResearchProtein structureAa substitutionsBlood group antigensThree-dimensional protein structuresAmino acid substitution sitesAmino acidsGroup antigensSurface-accessible loopsInvestigating protein structureStructure predictionProtein regionsB strandsTertiary structureFlexible regionsInformatics analysisAlphaFold2ProteinAminoImmunogenic antigensSitesDeterminants of immunogenicitySubstitutionPolypeptideConfidence scoresDisordered coils
2024
AlphaFold2 structures guide prospective ligand discovery
Lyu J, Kapolka N, Gumpper R, Alon A, Wang L, Jain M, Barros-Álvarez X, Sakamoto K, Kim Y, DiBerto J, Kim K, Glenn I, Tummino T, Huang S, Irwin J, Tarkhanova O, Moroz Y, Skiniotis G, Kruse A, Shoichet B, Roth B. AlphaFold2 structures guide prospective ligand discovery. Science 2024, 384: eadn6354. PMID: 38753765, PMCID: PMC11253030, DOI: 10.1126/science.adn6354.Peer-Reviewed Original ResearchConceptsExperimental structuresLigand discoveryStructure-based drug designAlphaFold2 structuresAlphaFold2 modelsSample conformationsResidue conformationsDrug designLarge librariesDockingLigand recognitionLigandConformationLow energyStructureHit rateMoleculesAlphaFold2 predictionsTesting hundredsCryo-electron microscopy structureAlphaFold2Cryo-electronHitsCompare resultsEnergy
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