In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB
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In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB. / Hediger, Martin Robert; De Vico, Luca; Rannes, Julie Bille; Jäckel, Christian; Besenmatter, Werner; Svendsen, Allan; Jensen, Jan Halborg.
I: PeerJ, Bind 1, e145, 2013.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB
AU - Hediger, Martin Robert
AU - De Vico, Luca
AU - Rannes, Julie Bille
AU - Jäckel, Christian
AU - Besenmatter, Werner
AU - Svendsen, Allan
AU - Jensen, Jan Halborg
PY - 2013
Y1 - 2013
N2 - Our previously presented method for high throughput computational screening of mutant activity (Hediger et al., 2012) is benchmarked against experimentally measured amidase activity for 22 mutants of Candida antarctica lipase B (CalB). Using an appropriate cutoff criterion for the computed barriers, the qualitative activity of 15 out of 22 mutants is correctly predicted. The method identifies four of the six most active mutants with ≥3-fold wild type activity and seven out of the eight least active mutants with ≤0.5-fold wild type activity. The method is further used to screen all sterically possible (386) double-, triple- and quadruple-mutants constructed from the most active single mutants. Based on the benchmark test at least 20 new promising mutants are identified.
AB - Our previously presented method for high throughput computational screening of mutant activity (Hediger et al., 2012) is benchmarked against experimentally measured amidase activity for 22 mutants of Candida antarctica lipase B (CalB). Using an appropriate cutoff criterion for the computed barriers, the qualitative activity of 15 out of 22 mutants is correctly predicted. The method identifies four of the six most active mutants with ≥3-fold wild type activity and seven out of the eight least active mutants with ≤0.5-fold wild type activity. The method is further used to screen all sterically possible (386) double-, triple- and quadruple-mutants constructed from the most active single mutants. Based on the benchmark test at least 20 new promising mutants are identified.
U2 - 10.7717/peerj.145
DO - 10.7717/peerj.145
M3 - Journal article
C2 - 24010022
VL - 1
JO - PeerJ
JF - PeerJ
SN - 2167-8359
M1 - e145
ER -
ID: 99353763