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

Science. 2003 Nov 21;302(5649):1364-8. doi: 10.1126/science.1089427.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, P.H.S.

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 / chemistry*
  • Software*
  • Solubility
  • Temperature
  • Thermodynamics

Substances

  • Proteins

Associated data

  • PDB/1QYS