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Reconstruction of symmetry‐related molecules from protein data bank (PDB) files
Author(s) -
Hooft R. W. W.,
Sander C.,
Vriend G.
Publication year - 1994
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889894007764
Subject(s) - protein data bank (rcsb pdb) , protein data bank , symmetry (geometry) , crystallography , set (abstract data type) , computer science , protein structure , data set , symmetry operation , data mining , biological system , chemistry , algorithm , computational biology , biology , artificial intelligence , mathematics , stereochemistry , programming language , biochemistry , geometry
Many natural proteins are active as multimers. Crystallographic protein databases, however, generally store only part of the native multimer, the asymmetric unit, along with symmetry information. As a result of inaccuracies in the data, it is not always possible to reconstruct the native multimer. Here, a set of methods is presented that are designed to cope with inconsistencies in symmetry information. Applications include the validation of Protein Data Bank entries and the automatic generation of symmetry contacts for inspection and analysis.