Figure S4.
Graphical comparison from MD simulations of the C-lobe of apo-CaMs showing the hydrogen bond in the apo-CaMWT.(A–D) Top clustered models of the C-lobe of apo-CaMWT (green; A), apo-CaMF90L (red; B), apo-CaMF93L (yellow; C), and apo-CaMF142L (purple; D) are shown. Helix 3 from apo-CaMWT is shown in magenta (A), while helices 3 from Phe → Leu mutant CaMs are shown in dark blue in B–D. The side chain of Asn112 on helix 2 in apo-CaMWT maintains a stable hydrogen bond with the carboxyl oxygen of Ala89 residue on helix 1 during simulations of the apo-CaMWT, which is not observed in the simulations of the CaM mutants.

Graphical comparison from MD simulations of the C-lobe of apo-CaMs showing the hydrogen bond in the apo-CaMWT. (A–D) Top clustered models of the C-lobe of apo-CaMWT (green; A), apo-CaMF90L (red; B), apo-CaMF93L (yellow; C), and apo-CaMF142L (purple; D) are shown. Helix 3 from apo-CaMWT is shown in magenta (A), while helices 3 from Phe → Leu mutant CaMs are shown in dark blue in B–D. The side chain of Asn112 on helix 2 in apo-CaMWT maintains a stable hydrogen bond with the carboxyl oxygen of Ala89 residue on helix 1 during simulations of the apo-CaMWT, which is not observed in the simulations of the CaM mutants.

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