Computational design of serine hydrolases.

• Tác giả: Woody Ahern, Ivan Anishchenko, David Baker, Asim K Bera, Evans Brackenbrough, K N Houk, Ian R Humphreys, Andrew Hunt, Cooper Jamieson, Jihun Jeung, David Juergens, Indrek Kalvet, Alex Kang, Yakov Kipnis, Rohith Krishna, Anna Lauko, Christoffer Norn, Samuel J Pellock, Banumathi Sankaran, Alex Shida, Kiera H Sumida
• Ngôn ngữ: eng
• Ký hiệu phân loại: 569.3 Miscellaneous orders of Eutheria
• Thông tin xuất bản: United States : Science (New York, N.Y.) , 2025
• Bộ sưu tập: NCBI
• ID: 642880

Tóm tắt

The design of enzymes with complex active sites that mediate multistep reactions remains an outstanding challenge. With serine hydrolases as a model system, we combined the generative capabilities of RFdiffusion with an ensemble generation method for assessing active site preorganization to design enzymes starting from minimal active site descriptions. Experimental characterization revealed catalytic efficiencies (