1. General features of the two molecules.



molecule	pdb code	resolution	sequence/structure	dissulphide bridges.
fasciculin I	1fas	1.9		3-22 17-39 41-52 53-59
fasciculin II	1fsc	2.0		3-22 17-39 41-52 53-59



• The sequences of the two molecules only differ in residue 47 (loop 3)
• Functionally relevant residues (mutation data) are located in loop 1 ( Cys3 - Cys17) and loop 2 ( Cys22 - Cys39). [ medline ref ].
• The structures of AchE (from human, Torpedo Californica and mouse) complexed with fasciculin II are known known. Buried residues upon binding are located in loops 2 and 3 (see details)
• Crystals from fasciculin I and II belong to the same space group. The structure of fasciculin II was determined in the presence of beta-octyl glucosidase (detergent?). The pdb entry contains only two Oxygen atoms for this molecule (?)

2. RMSD between 1fas 1fsc


Fig. 1 Local RMSD between fasciculin I faciculin II after backbone fitting (global RMSD=2.45 A). The local backbone
RMSD is more pronounced in loop 1

Fig. 2 Conformational change observed in loop1; fasciculin I (1fas) -red; fasciculin II (1fsc) -blue

3. RMSD between the unbound and bound states of fasciculin II

Global RMSD after fitting backbone atoms

4. Concoord/ED analysis of fasciculin in unbound state

number of configurations generated with concoord=> 500

4.1 Fasciculin I (pdb 1fas)


4.1.1 global motions (B factors)



Fig. 4 The global fluctuations in atomic motions along the configurations generated by concoord are, as expected larger
within the loop regions. This is in qualitative agreement with experimental B factors, however the magnitude of the latter
is considerably smaller.

4.1.2 Global motions (RMSD between the structures generated by concoord and the crystal structure of fasciculin I, pdb 1fas)

Fig. 6 Fit of the structures with highest RMSD (>2.0 A) with fasciculin I (in red). For comparison fasciculin II (in blue) is also
shown. The conformational changes observed in loop I do not ressemble those oberved between fasciculin I and fasciculin II.

4.1.2 Global motions (RMSD between the structures generated by concoord and the crystal structure of fasciculin II, pdb 1fsc)




Fig. 7 Fit of the structures with lowest RMSD (2.0 A) with fasciculin II (in blue). For comparison fasciculin I (in red) is also
shown. The conformational changes observed in loop I do not ressemble those oberved between fasciculin I and fasciculin II.



4.1.2 ED analysis







4.2 Fasciculin II (pdb 1fsc)
4.2.1. Global motions

4.2.2. ED analysis