Hydrogen Sulfide Ligation in Hemoglobin I of Lucina pectinata─A QM/MM and Local Mode Study.

Abstract excerpt

In this study, we investigated the interaction between the H2S ligand and the heme pocket of hemoglobin I (HbI) of Lucina pectinata for the wild-type protein; three known mutations where distal glutamine is replaced by hydrophobic valine (Gln64Val) and hydrophilic histidine in both protonation forms (Gln64Hisϵ and Gln64Hisδ); five known mutations of the so-called phenyl cage, replacing the hydrophobic...

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