Dataset of apo and holo structures [30]–[49], corresponding root-mean square deviation (RMSD) (all-atom superimposition^a) and previous studies on the data set^b.

aRMSD were obtained by superimposition of apo structure to holo structure [66]. bPreviously the data set were used in predicting conformational change between apo and holo conformation by a linear combination normal modes obtained under ENM by Wako and Endo [13]. This data set was part of other studies as referred in last three columns [50]–[52]. The large scale domain motion was studied by Brylinski and Skolnick [50] for almost all the pair of structures. Side-chain flexibility between apo and holo structures of few pairs in the present data set was studied by Najmanovich et al[51]. A few pair of structures was part of docking studies to predict holo conformation from apo conformation by Seeliger and De Groot [52]. cIn the current study a protein structure is often referred by its 4-letter PDB identifier [57]. d‘o’ and ‘x’ indicates (in last three columns) the whether or not the corresponding pair was previously included in a study cited at the column header.