Relating the shape of protein binding sites to binding affinity profiles: is there an association?

BMC Structural Biology

Table 4 Canonical correlations and component structure for canonical factor pairs between the MAF and PocketPicker Matrices

Canonical Factor Pair	Canonical R	F-statistic	p	Structure of Canonical Factor Pairs
Canonical Factor Pair	Canonical R	F-statistic	p	MAF Factor	PocketPicker Factor
I.	0.87	2.17	< 0.0001	6, 12, -19	5, 8, 9, 10, 11, 12
II.	0.84	1.74	< 0.0001	-7, -15,-16, 28, -30	1, 2, -12
III.	0.77	1.34	= 0.0004	-8, 9, 18	-1, 2, 5, -12

Canonical correlation analysis between the PCA factors of the MAF profiles of target proteins and the geometric characteristics of their respective binding sites indicated a statistically significant association for 3 pairs of canonical factors. PCA factors of the MAF and the PocketPicker matrices with salient canonical loading (> 0.25 or < -0.25) are shown for each of these canonical factor pairs. (Negative signs indicate negative loading.)

ISSN: 1472-6807