| (a) the unliganded dimer structure |
| (b) tips of the flaps curl after 3ns of molecular dynamics |
| top view: displaying the isoelectric surface contours with blue=positive and red=negative |
| bottom view: showing molecular surface looking down at theflaps from above the dimer axis |
| This representation illustrates the curling of the flaps and the changes in electrostatic potential encountered by the substrate upon binding. Access to the electronegative active site is gained when the flaps curl in. |
| Walter R.P. Scott and Celia A Schiffer, Curling of Flap Tips in HIV-1 Protease as a Mechanism for Substrate Entry and Tolerance of Drug Resistance. Structure 2000, 8, 1259-1265. |