Computational superpowers

Computational biology will never cease to amaze me. I wanted to check how my protein of interest, an esterase that has evolved from a hemolymph-based hormone processing enzyme important in insect development, is managing to survive in the harsh environment of trophallactic fluid (ph 2!). There are some amazing tools out there! First I used I-TASSER to map my protein's sequence onto those of proteins whose structure is known, then evaluate which is the best match. Then I can take that information and feed it into PropKa to figure out the state of charge on each molecule of the protein in a given pH environment. Then! I can pop all of this into Chimera and visualize the charge all around the protein, and even head over to CASTp to look into the binding pocket! All of these magical science powers are available on the internet for free for non-profit/research use. 

 My beauty. The serine in the active site is highlighted. 

My beauty. The serine in the active site is highlighted. 

Adria LeBoeufscience, geekery