About: Root-mean-square deviations (RMSDs) of the ligand molecule and protein flaps relative to the 1HVR X-ray conformation are plotted for “Sim1”. Thick lines depict the running average over 5 ns time windows. (E and F) Ligand binding pathway and ligand and flap RMSDs obtained from the “Sim2” GaMD trajectory, respectively.

1HHP

Ligand Binding Pathways and Conformational Transitions of the HIV Protease 1

Download

Information

Details.

Scientist
"Yinglong Miao,*† Yu-ming M. Huang,*‡ Ross C. Walker,§||# J. Andrew McCammon,‡|| and Chia-en A. Chang⊥ "
Protein
HIV main protease
Ligand
XK263 ligand
Simulation Duration
InChIKey
N/A
SMILES
N/A
Molecular Formula
N/A
Protein Details
HIV protease is an aspartyl proteinase responsible for cleaving the Gag and Gag-Pol polyproteins in a late stage of the viral life cycle.
Ligand Details
Attachments