期刊
SCIENCE
卷 369, 期 6508, 页码 1227-+出版社
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/science.abb8330
关键词
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资金
- NIH [4 T32 HL 7731-25, K99GM135519, R35 GM122603]
- NSF [1709506]
- U.S. Air Force Office of Scientific Research [FA9550-19-1-0331]
- Direct For Mathematical & Physical Scien [1709506] Funding Source: National Science Foundation
- Division Of Chemistry [1709506] Funding Source: National Science Foundation
The de novo design of proteins that bind highly functionalized small molecules represents a great challenge. To enable computational design of binders, we developed a unit of protein structure-a van derMer (vdM)-that maps the backbone of each amino acid to statistically preferred positions of interacting chemical groups. Using vdMs, we designed six de novo proteins to bind the drug apixaban; two bound with low and submicromolar affinity. X-ray crystallography and mutagenesis confirmed a structure with a precisely designed cavity that forms favorable interactions in the drug-protein complex. vdMs may enable design of functional proteins for applications in sensing, medicine, and catalysis.
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