MaxOcc: a web portal for maximum occurrence analysis

被引：33
作者：
Bertini, Ivano [1 ,2 ]
Ferella, Lucio [1 ]
Luchinat, Claudio [1 ,2 ]
Parigi, Giacomo [1 ,2 ]
Petoukhov, Maxim V. [3 ]
Ravera, Enrico [1 ,2 ]
Rosato, Antonio [1 ,2 ]
Svergun, Dmitri I. [3 ]
机构：
[1] Univ Florence, Magnet Resonance Ctr CERM, I-50019 Sesto Fiorentino, FI, Italy
[2] Univ Florence, Dept Chem, I-50019 Sesto Fiorentino, FI, Italy
[3] EMBL, Hamburg Outstn, D-22603 Hamburg, Germany
来源：
JOURNAL OF BIOMOLECULAR NMR | 2012年 / 53卷 / 04期
关键词：
Paramagnetic NMR; Conformational heterogeneity; Ensemble averaging; Grid computing; Two-domain proteins; PARAMAGNETIC RELAXATION ENHANCEMENT; RESIDUAL DIPOLAR COUPLINGS; X-RAY-SCATTERING; NMR STRUCTURE REFINEMENT; MODEL-FREE APPROACH; STRUCTURAL-CHARACTERIZATION; BIOLOGICAL MACROMOLECULES; CONFORMATIONAL SPACE; MULTIDOMAIN PROTEIN; ORDER PARAMETERS;
D O I：
10.1007/s10858-012-9638-1
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
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.
引用
收藏
页码：271 / 280
页数：10
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