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.(B) RMSDs of the A2AAR-Regadenoson 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
Regadenoson system
Simulation Duration
100ns
InChIKey
LZPZPHGJDAGEJZ-AKAIJSEGSA-N
SMILES
CNC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
Molecular Formula
C15H18N8O5
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
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