Table 1.

List of the ten binding pockets (in Roman numerals, column 2) and corresponding binding hot spots (in Arabic numerals, column 3) identified within ten clusters of conformations (column 1) in the Aβ42 structural ensemble described in this work. Each of these ten clusters exhibits one binding pocket comprising between two and five binding hot spots; for example the binding pocket VI is found in cluster 24 and comprises four hot spots. The remaining 35 clusters did not exhibit binding pockets. The specific residues in the hot spots are also reported (column 4). The structures of the ten binding pockets are shown in Figure 6.

Cluster	Pocket ID	Hot Spot ID	Key Residues Involved
Cluster 1	I	1	Leu17, Val18, Phe20
Cluster 1	I	2	Ala30, Gly33, Lys16, Gly33
Cluster 2	II	1	His6, His13, Leu17, Phe19
Cluster 2	II	2	His13, Leu17, Val36
Cluster 2	II	3	Tyr10, His13, Met35
Cluster 10	II	1	Leu17, Phe19, Phe20, Ile41, Val40
Cluster 10	II	2	His6, Phe20, Val39, Val40, Val18
Cluster 16	IV	1	Glu11, His13, Lys16, Leu17
Cluster 16	IV	2	Arg5, Asp7, Glu11, Lys16, Val24, Val36
Cluster 16	IV	3	Ala21, Asp23, Val24
Cluster 18	V	1	Leu17, His6, Ile3, Tyr10, Gly25, Asn27
Cluster 18	V	2	Lys16, Leu17, Phe19, Val24, Gly25
Cluster 18	V	3	Phe19, Glu22, Asp23, Val24
Cluster 18	V	4	His6, Try10, Ile31,Arg5
Cluster 18	V	5	Val24, Ile31, Gly33
Cluster 24	VI	1	His13, His14, Val18, Val24, Val39
Cluster 24	VI	2	His14, Met35, Val39, Val40
Cluster 24	VI	3	Val18, Phe19, Asp23
Cluster 24	VI	4	Val18, Asp23, Met35
Cluster 27	VI	1	Lys28, Val39, Ile31, Met35
Cluster 27	VI	2	Val13, His13, Val18, Asp23, Ser26, Lys28, Val39
Cluster 27	VI	3	His14, Leu17, Val39, Val40
Cluster 27	VI	4	Tyr10, Val12, Phe20
Cluster 31	VII	1	Lys16, Val18, Ile32, Leu34, Gln15
Cluster 31	VII	2	His14, Gln15, Lys16
Cluster 31	VII	3	His14, Ile41, Gln15
Cluster 33	IX	1	Gln15, Leu17, Gly33
Cluster 33	IX	2	Gln15, Leu17, Ser8, Gly9
Cluster 33	IX	3	Asp7, Ser8, Val18, Leu34
Cluster 35	X	1	Ala2, Leu17, Asn27, Met3, Val36
Cluster 35	X	2	Leu17, Phe19, Phe20
Cluster 35	X	3	Ile31, Val36, Val40