Fig. 5: Insight into the conformation change by computational simulation. | Nature Communications

Fig. 5: Insight into the conformation change by computational simulation.

From: Hydrogen-bonded organic framework biomimetic entrapment allowing non-native biocatalytic activity in enzyme

Fig. 5

a The typical H-bonded interactions between the Cyt c surface residues and the –COOH groups of HOF-101. b The microenvironments of heme center of native Cyt c and Cyt c@HOF-101. c The binding cavities of native Cyt c and Cyt c@HOF-101, wherein the open pocket (R38) in Cyt c@HOF-101 facilitated the entrance of H2O2 into the binding cavity. The colors used in HOF-101 in a, b are: red for O atom; blue for C atom; H atoms are removed for clarity. The colors used in heme of Cyt c in b, c are: brown or pink (the right in b) for C atom; blue for N atom; yellow for S atom; red for O atom; the central Fe ion is highlighted as an orange ball.

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