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

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

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.

Manfred J. Sippl | Christian X. Weichenberger | M. Sippl | C. Weichenberger

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