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Protonation state of HIS248 in HIF2A needs to be adapted #64

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Gilli08 opened this issue Aug 8, 2022 · 1 comment
Open

Protonation state of HIS248 in HIF2A needs to be adapted #64

Gilli08 opened this issue Aug 8, 2022 · 1 comment

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@Gilli08
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Gilli08 commented Aug 8, 2022

While working with the hif2a system and the current protein.pdb file I figured out that it differs to the pdb structure used in the merck benchmark study (Please see the pictures). When using the protein preparation workflow of maestro the correct protonation state for the HIS248 is generated and matches with the merck structure.
image
fep_compare_prep_unprep_schindler
@Gilli08
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Gilli08 commented Aug 8, 2022

pull request #52 solves this issue

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@Gilli08