Engineering of organophosphate hydrolase by computational design and directed evolution

Summary for 3T1G

Descriptororganophosphate hydrolase, ZINC ION, CALCIUM ION, ... (4 entities in total)
Functional Keywordscomputational design, directed evolution, tim beta/alpha-barrel, metallo-dependent hydrolase, organophosphate binding, hydrolysis, artificial enzyme, hydrolase
Biological sourceMus musculus (mouse)
Cellular locationCell membrane; Peripheral membrane protein; Extracellular side (By similarity) P03958
Total number of polymer chains1
Total molecular weight40482.39
Takeuchi, R.,Stoddard, B.L. (deposition date: 2011-07-21, release date: 2012-02-08, Last modification date: 2012-02-29)
Primary citation
Khare, S.D.,Kipnis, Y.,Greisen, P.J.,Takeuchi, R.,Ashani, Y.,Goldsmith, M.,Song, Y.,Gallaher, J.L.,Silman, I.,Leader, H.,Sussman, J.L.,Stoddard, B.L.,Tawfik, D.S.,Baker, D.
Computational redesign of a mononuclear zinc metalloenzyme for organophosphate hydrolysis.
Nat.Chem.Biol., 8:294-300, 2012
PubMed: 22306579 (PDB entries with the same primary citation)
DOI: 10.1038/nchembio.777
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.25140.6%4.3%0.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution