Figure 4
The catalytic loops of 3MI with a water molecule (Wat1) uniquely located between the Asn26 residues. The protein molecules are shown in 2mFo − DFc electron density (blue) contoured at 1.0σ. Water molecules Wat1, Wat2A and Wat2B are shown in mFo − DFc OMIT electron density (green) contoured at 3.0σ. Red dashed lines indicate hydrogen bonds. The Wat1 molecule is tetrahedrally coordinated. The side chains of the Thr27 residues (at the bottom) form hydrogen bonds called the `fireman's grip'. The inhibitor molecule has been omitted for clarity. Side chains of the catalytic aspartates from HIV-1 PR (orange, semi-transparent) are shown for comparison with a retropepsin active site without a Wat1 molecule (HIV-1; PDB entry 4hvp). |