The putative catalytic site of human γ-GCSH from the molecular dynamic-refined γ-GCSH-BSO complex. BSO is represented as ball-and-stick and colored according to the atomic coloring scheme (carbon in green, oxygen in red, nitrogen in blue, sulfur in yellow, and hydrogen in white). The side chains of Cys249 (ball-and-stick) and Arg127 (purple stick) as well as residues within 3 Å (0.3 nm) of the bound ligand, BSO, are also shown. The glycine-rich loop involves Gly242, Gly244, and Gly246 (red stick). The -SH group of Cys249 points toward BSO, which forms hydrogen bonds with Ser260, Glu261, and Val299. The -CH3(CH2)3 group of BSO is interacting with the hydrophobic pocket formed by residues Ala302, Val304, and Ile203. Except for BSO and Cys249, the hydrogen atoms are not shown.
