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. Author manuscript; available in PMC: 2022 Dec 20.
Published in final edited form as: J Chem Inf Model. 2022 Oct 24;62(22):5607–5621. doi: 10.1021/acs.jcim.2c00999

Figure 2.

Figure 2.

Binding of MSR03, unlike cilengitide, does not affect the conformation of αVβ3. Top: Typical averages of classes categorized as being in the compact-closed (red border), extended-closed (blue border), or extended-open (green border) conformation. Side length of individual averages is 51.8 nm. Below: Percentage of molecules in each of the conformational states in untreated αVβ3 (control) and in the presence of MSR03 (312 μM) or cilengitide (10 μM). Percentages were calculated as the fraction of integrins in a particular conformation with respect to all of the assigned particles.