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A comparative view of the binding modes of SB-203580 and BIRB-796 by structural alignment of two X-ray co-crystal structures was utilized to identify this novel series.
The topology based functional residue classification was obtained by structural alignment of identical proteins using Dali facility [20] and subsequent measure of root mean square deviations (RMSD).
A model of PAMO with NADP+ was prepared by structural alignment of the NADP-binding domains of PAMO and CHMO Rhodo (Fig. 1a).
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The sidechains of the monomeric models were minimized for 200 steps and, subsequently, homodimeric models were obtained by structural alignments of the different monomers onto the crystal structure of the C-Jun-homodimer (PDB ID: 1JNM), followed by additional minimization steps.
Template (b) is mapped to query (a) by structural alignment to form query-template complex (c).
In addition, the prediction of protein function remains a serious challenge, but the observation that the active sites of proteins are often the best preserved regions in a divergent family offers a robust method of classifying proteins of unknown function by structural alignment.
Prosup benchmark, prepared by Sippl's group, consists of 127 pairs of proteins with alignment by structural alignment program Prosup [38].
The reference-dependent alignment accuracy is calculated as the percentage of correctly aligned positions judged by reference alignments, which are generated by structural alignment programs.
DDX3X RNA binding was identified by structural alignment between DDX3X and DDX4 using Chimera.
We additionally require that the complete structure is covered by structural alignments; a segment of the query structure longer than 80 residues without any structural matches always disqualifies a strong match.
The two family alignments were aligned using a structural alignment of the two protein structures.
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