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Design of a novel globular protein fold with atomic-level accuracy.

A major challenge of computational protein design is the creation of novel proteins with arbitrarily chosen three-dimensional structures. Here, we used a general computational strategy that iterates between sequence design and structure prediction to design a 93-residue alpha/beta protein called Top7 with a novel sequence and topology. Top7 was found experimentally to be folded and extremely stable, and the x-ray crystal structure of Top7 is similar (root mean square deviation equals 1.2 angstroms) to the design model. The ability to design a new protein fold makes possible the exploration of the large regions of the protein universe not yet observed in nature.

Pubmed ID: 14631033


  • Kuhlman B
  • Dantas G
  • Ireton GC
  • Varani G
  • Stoddard BL
  • Baker D


Science (New York, N.Y.)

Publication Data

November 21, 2003

Associated Grants


Mesh Terms

  • Algorithms
  • Amino Acid Sequence
  • Circular Dichroism
  • Computational Biology
  • Computer Graphics
  • Computer Simulation
  • Crystallization
  • Crystallography, X-Ray
  • Databases, Protein
  • Models, Molecular
  • Molecular Sequence Data
  • Monte Carlo Method
  • Nuclear Magnetic Resonance, Biomolecular
  • Protein Conformation
  • Protein Denaturation
  • Protein Engineering
  • Protein Folding
  • Protein Structure, Secondary
  • Proteins
  • Software
  • Solubility
  • Temperature
  • Thermodynamics