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

BMC Structural Biology

Table 5 Results of the canonical redundancy analysis

Variance of the MAF Variables Explained by
Canonical Variable Number	Their Own Canonical Variables		Canonical R-Square	The Opposite Canonical Variables
Canonical Variable Number	Proportion	Cumulative Proportion	Canonical R-Square	Proportion	Cumulative Proportion
1	0.0333	0.0333	0.7638	0.0255	0.0255
2	0.0333	0.0667	0.7122	0.0237	0.0492
3	0.0333	0.1000	0.5852	0.0195	0.0687
4	0.0333	0.1333	0.4275	0.0142	0.0830
5	0.0333	0.1667	0.3403	0.0113	0.0943
6	0.0333	0.2000	0.2952	0.0098	0.1041
7	0.0333	0.2333	0.2362	0.0079	0.1120
8	0.0333	0.2667	0.1811	0.0060	0.1181
9	0.0333	0.3000	0.1238	0.0041	0.1222
10	0.0333	0.3333	0.1168	0.0039	0.1261
11	0.0333	0.3667	0.0833	0.0028	0.1288
12	0.0333	0.4000	0.0180	0.0006	0.1294
13	0.0333	0.4333	0.0129	0.0004	0.1299
Variance of the PocketPicker Variables Explained by
Canonical Variable Number	Their Own Canonical Variables		Canonical R-Square	The Opposite Canonical Variables
Canonical Variable Number	Proportion	Cumulative Proportion	Canonical R-Square	Proportion	Cumulative Proportion
1	0.0769	0.0769	0.7638	0.0588	0.0588
2	0.0769	0.1538	0.7122	0.0548	0.1135
3	0.0769	0.2308	0.5852	0.0450	0.1586
4	0.0769	0.3077	0.4275	0.0329	0.1914
5	0.0769	0.3846	0.3403	0.0262	0.2176
6	0.0769	0.4615	0.2952	0.0227	0.2403
7	0.0769	0.5385	0.2362	0.0182	0.2585
8	0.0769	0.6154	0.1811	0.0139	0.2724
9	0.0769	0.6923	0.1238	0.0095	0.2819
10	0.0769	0.7692	0.1168	0.0090	0.2909
11	0.0769	0.8462	0.0833	0.0064	0.2973
12	0.0769	0.9231	0.0180	0.0014	0.2987
13	0.0769	1.0000	0.0129	0.0010	0.2997

Proportion of the variance of PCA factor sets (yielded by the MAF and the PocketPicker matrices, respectively) explained by the canonical variates obtained from the same and from the other matrix, respectively. According to the canonical correlation analysis, the first 3 canonical variables reached significance.

ISSN: 1472-6807