About: " The plot represents root mean square deviation (RMSD) of the IL-2 protein complexed with ligand (red) and apo protein (black) during the course of 100 ns MD simulations"

1M48

Molecular dynamics simulation of interleukin-2 and its complex and determination of the binding free energy 1

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Information

Details.

Scientist
Syeda Rehana Zia &Zaheer Ul-Haq
Protein
IL-2 protein
Ligand
Ro26-4550
Simulation Duration
InChIKey
YQDXLNDLKSCQKX-RPWUZVMVSA-N
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)C#CC2=CC=CC=C2)NC(=O)C[C@H]3CCCN(C3)C=NN
Molecular Formula
C26H30N4O3
Protein Details
Interleukin-2 (IL-2) is a O-glycosylated, four alpha -helix bundle cytokine that has potent stimulatory activity for antigen-activated T cells
Ligand Details
Competitive reversible inhibitor of interleukin-2 (IL-2) binding to its receptor (IC50 = 3 μM for inhibition of IL-2 interaction with IL-2R α-subunit). Appears to compete with IL-2Rα for its binding site on IL-2.
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