Crystal structure of a constitutive active mutant of adenosine A2A receptor

Cui, M.; Zhou, Q.; Xu, Y.; Weng, Y.; Yao, D.; Zhao, S.; Song, G.

doi:10.1107/S2052252522001907

Figure 3
Conformational dynamics of the ligand-binding pocket in the MD simulations of WT A_2AAR and its mutant I92N. (a), Structural comparison of the residues around Ile/Asn92^3.40 between a representative MD snapshot and the released structures of A_2AAR in different states. Inactive (antagonist bound), intermediate (agonist bound) and active (both agonist and G-protein bound) A_2AAR structures are colored in orange, magenta and green, respectively (Liu et al., 2012

; Xu et al., 2011

; Carpenter et al., 2016

). (b) Statistics of hydrogen bonds between Asn92 and its surrounding residues during the last 500 ns MD simulation of UK-432097-bound A_2AAR mutant I92N. (c) Representative distances between Ile/Asn92^3.40 and its surrounding residues Cys185^5.46, Trp246^6.48 and Asn280^7.45. Minimum distances were measured between non-hydrogen atoms for the selected two residues. Dashed horizontal lines indicate values for the released structure of A_2AAR in different states (inactive state, orange; intermediate state, magenta; active state, green).

IUCrJ

Volume 9| Part 3| May 2022| Pages 333-341

ISSN: 2052-2525

https://doi.org/10.1107/S2052252522001907

BIOLOGY | MEDICINE

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