NQ-Flipper: validation and correction of asparagine/glutamine amide rotamers in protein crystal structures | Zendy

Christian X. Weichenberger | Zendy; Manfred J. Sippl | Zendy

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NQ-Flipper: validation and correction of asparagine/glutamine amide rotamers in protein crystal structures

Author(s) -

Christian X. Weichenberger,

Manfred J. Sippl

Publication year - 2006

Publication title -

bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.599

H-Index - 390

eISSN - 1367-4811

pISSN - 1367-4803

DOI - 10.1093/bioinformatics/btl128

Subject(s) - conformational isomerism , asparagine , glutamine , protein data bank (rcsb pdb) , protein crystallization , amide , crystallography , chemistry , computer science , amino acid , biochemistry , molecule , organic chemistry , crystallization

The error rate of asparagine (Asn) and glutamine (Gln) amide rotamers in protein crystal structures is in the order of 20% and as a consequence the current Protein Database (PDB) contains approximately half a million incorrect Asn and Gln side-chain rotamers. Here we present NQ-Flipper, a web service based on knowledge-based potentials of mean force to automatically detect and correct erroneous rotamers. We achieve excellent agreement with expert curated data.

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