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. Author manuscript; available in PMC: 2015 Mar 1.
Published in final edited form as: Nat Chem Biol. 2014 Jul 20;10(9):716–722. doi: 10.1038/nchembio.1580

Figure 1.

Figure 1

Identification of hot loops. Hot loops are identified as those loops that satisfy one or more of three criteria: the average ΔΔGresidue over the entire loop is greater than 1 kcal/mol, the loop has three or more hot spot residues (ΔΔGresidue ≥ 1 kcal/mol), and the loop has two or more consecutive hot spot residues. Representative loops that satisfy each of these criteria are shown within the blue, red and yellow circles (structures from 1AXI, 1GK9, and 1L2U, respectively). Some hot loops satisfy two of these criteria, with representative loops from these categories shown in the purple, orange and green boxes (2QNR, 1GK9 and 2FPF, respectively). In addition, 67 hot loops satisfy all three criteria, an example of which is shown in the gray box to the left (2AST). All structures, rendered in Pymol,42 show the chain at the interface in blue, the binding partner as a gray surface, the hot loop in green, and hot spots in orange (ΔΔGresidue ≥ 1 kcal/mol) and yellow (ΔΔGresidue ≥ 2 kcal/mol). Representative hot loops display a wide range of loop structures and modes of interaction with the partner surface.