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This motif rearrangement is a result of a topological relocation of the protein main chain between two internal positions, separated by about 110 aa.
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Briefly, main chain interactions between the backbone carbonyl and amide groups of Leu17 and Leu20, respectively, allow hydrogen-bond formation with the C2 amine of residue G0.
The root-mean-square deviation (rmsd) in positions of main chain atoms between the pH 9.5 structure and that refined at 1 Å resolution (PDB entry 3U7Q 39)) was 0.3 Å, with little differences observed in the metalloclusters.
The measure of model accuracy is the local backbone RMSD, calculated by superimposing the stems of the loops (as described before) and then calculating the RMSD of the H3 loop main chain atoms between the model loop and the native conformation.
Our computer-modeled 3-D structure of GAD500 585 was very similar to that in the original protein structure of GAD, and the RMSD (Root Mean Square Distance) value of main chain carbon atoms between GAD500 585 and GAD was 0.0464 nm.
This information indicates that a balance between main chain length and side chain length should exist.
The third representation we used is modelled after the one introduced by Schmitt et al. [11], modified not to include matches between main chain atoms.
H-bonds between main chain amide hydrogens and polar side chains (MCNH → SC) that serve as βα-hairpin clamps in the TIM barrel domains were identified (Materials and Methods) for a direct comparison with experimental results.
Non-local hydrogen bonding interactions between main chain amide hydrogen atoms and polar side chain acceptors that bracket consecutive βα or αβ elements of secondary structure in αTS from E. coli, a TIM barrel protein, have previously been found to contribute 4 6 kcal mol−1 to the stability of the native conformation.
The interaction is primarily mediated through hydrogen bonds formed between main chain atoms of both strands.
Interestingly, binding of ctPan2 to ctPan3 is mediated mainly by interactions between main chain atoms, not side chains.
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