Table 1 The allosteric site residues predicted the two representative conformations (Conf1 and Conf2) of the cluster1 category

From: Integrative residue-intuitive machine learning and MD Approach to Unveil Allosteric Site and Mechanism for β2AR

Conformation

Location

Allosteric Site Residues*

Conf1

TM2\TM3\TM5

\TM6\TM7

L752.46, A762.47, A782.49, D792.50, M822.53, D1133.32, C1163.35, V1173.36, S1203.39, I1213.40, L1243.43, F2085.47, F2826.44, W2866.48, L3117.38, N3127.39, I3147.41, G3157.42, Y3167.43, N3187.45, S3197.46, N3227.49, Y3267.53

Conf2

TM2\TM3\TM5

\TM6\TM7

L752.46, A782.49, D792.50, M822.53, C1163.35, V1173.36, S1203.39, I1213.40, L1243.43, F2085.47, F2826.44, W2866.48, G3157.42, Y3167.43, N3187.45, S3197.46, N3227.49

  1. *The allosteric site residues unique in Conf1 with respect to Conf2 are underlined. The allosteric site residues, which are simultaneously identified as key residues by the LIME interpreter, are displayed in bold.