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. Author manuscript; available in PMC: 2022 Dec 22.
Published in final edited form as: J Chem Theory Comput. 2022 Feb 24;18(3):1423–1436. doi: 10.1021/acs.jctc.1c01055

Table 2.

Distances between selected characteristic residue pairs in the A1AR bound by “Agonist-Gi” and “Agonist-Gi-PAM” for the A1AR allosteric modulation.

Residue contacts “Agonist-Gi” (Å) “Agonist-Gi-PAM” (Å)
G2.67 – K168ECL2 2 – 17 2 – 10
Y3.21 – I167ECL2 3 – 11 3 – 7
P23.50ECL1 – K168ECL2 2 – 13 3 – 7
N148ECL2 – V152ECL2 2 – 9 2 – 11
W146ECL2 – E5.36 5 – 18 4 – 21