Theoretical and Computational Chemistry

Computational Investigation of APOBEC3H Substrate Orientation and Selectivity

G. Andres Cisneros University of North Texas


There are several available crystal structures for APOBEC3H, however, none with bound substrate. Our manuscript presents a theoretical investigation of the binding orientation of the ssDNA substrate for the DNA deaminase APOBEC3H. Here, we have used classical MD simulations to explore the possible
binding orientation of a dsDNA substrate, as well as the possible factors leading to the observed substrate sequence selectivity.

Version notes

version 2.0


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Supplementary material

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A3H DNA Orientation SI