MaxOcc: a web portal for maximum occurrence analysis
 

MaxOcc: a web portal for maximum occurrence analysis


Abstract The MaxOcc web portal is presented for the characterization of the conformational heterogeneity of two-domain proteins, through the calculation of the Maximum Occurrence that each protein conformation can have in agreement with experimental data. Whatever the real ensemble of conformations sampled by a protein, the weight of any conformation cannot exceed the calculated corresponding Maximum Occurrence value. The present portal allows users to compute these values using any combination of restraints like pseudocontact shifts, paramagnetism-based residual dipolar couplings, paramagnetic relaxation enhancements and small angle X-ray scattering profiles, given the 3D structure of the two domains as input. MaxOcc is embedded within the NMR grid services of the WeNMR project and is available via the WeNMR gateway at http://py-enmr.cerm.unifi.it/access/index/maxocc. It can be used freely upon registration to the grid with a digital certificate.

• Content Type Journal Article
• Category Article
• Pages 1-10
• DOI 10.1007/s10858-012-9638-1
• Authors
  • Ivano Bertini, Magnetic Resonance Center (CERM), University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino, FI, Italy
  • Lucio Ferella, Magnetic Resonance Center (CERM), University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino, FI, Italy
  • Claudio Luchinat, Magnetic Resonance Center (CERM), University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino, FI, Italy
  • Giacomo Parigi, Magnetic Resonance Center (CERM), University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino, FI, Italy
  • Maxim V. Petoukhov, EMBL, Hamburg Outstation, Notkestrasse 85, 22603 Hamburg, Germany
  • Enrico Ravera, Magnetic Resonance Center (CERM), University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino, FI, Italy
  • Antonio Rosato, Magnetic Resonance Center (CERM), University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino, FI, Italy
  • Dmitri I. Svergun, EMBL, Hamburg Outstation, Notkestrasse 85, 22603 Hamburg, Germany

• • Journal Journal of Biomolecular NMR
  • Online ISSN 1573-5001
  • Print ISSN 0925-2738

Source: Journal of Biomolecular NMR