Protonation state of HIS248 in HIF2A needs to be adapted

openforcefield / protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations

MIT License

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

Open Gilli08 opened 2 years ago

Gilli08 commented 2 years ago

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. fep_compare_prep_unprep_schindler

Gilli08 commented 2 years ago

pull request #52 solves this issue