Journal
JOURNAL OF BIOMOLECULAR NMR
Volume 53, Issue 4, Pages 271-280Publisher
SPRINGER
DOI: 10.1007/s10858-012-9638-1
Keywords
Paramagnetic NMR; Conformational heterogeneity; Ensemble averaging; Grid computing; Two-domain proteins
Categories
Funding
- MIUR-FIRB [RBLA032ZM7, RBRN07BMCT]
- European Commission [261863, 228461, 284209, We-NMR 261572]
- national GRID Initiative, Belgium
- national GRID Initiative, Italy
- national GRID Initiative, Germany
- national GRID Initiative, the Netherlands
- national GRID Initiative, Portugal
- national GRID Initiative, United Kingdom
- national GRID Initiative, South Africa
- national GRID Initiative, Taiwan
- national GRID Initiative, Latin America
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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.
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