About: RMSD plot along the path of MD simulations. The protein backbone plot is colored black, but the ligand plots are colored in different ways. (A) RMSDs of the A2AAR-UK- 432097 system

3QAK

Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches

Download

Information

Details.

Scientist
Jorddy Neves
Protein
A2AAR
Ligand
432097 system
Simulation Duration
100ns
InChIKey
LRHBWLRWTFPMSF-UHFFFAOYSA-N
SMILES
 CCN1C(=CC=CC=CC=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)SC5=C1C6=CC=CC=C6C=C5  
Molecular Formula
C33H29N2S2+
Protein Details
a key modulator of neurotransmitters, in the cardiovascular system as regulating vasodilation (3), and in the immune system as a T-cell surface immune checkpoint pro- tein
Ligand Details
Capsid protein VP0: Component of immature procapsids, which is cleaved into capsid proteins VP4 and VP2 after maturation. Allows the capsid to remain inactive before the maturation step.
Attachments