Fig. 4: Egress tunnel analysis for butanol. | Communications Chemistry

Fig. 4: Egress tunnel analysis for butanol.

From: Molecular insights into the catalytic mechanism of plasticizer degradation by a monoalkyl phthalate hydrolase

Fig. 4

a The predicted tunnel of MehpH using CAVER 3.0. b The RMSD values of butanol from 24 independent MD simulation runs. c A representative unbinding process of butanol: time evolution of butanol is colored from red (t = 0) to blue (unbound). d Population density map for butanol unbinding from the active center. e The representative structures for metastable state M1 and M2. f Hydrolytic activities of MehpH variants with mutations in the penetrating tunnel. Error bars represent the s.d. values obtained in triplicate experiments.

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