Skip to main content
. 2017 Apr 6;13(5):2254–2270. doi: 10.1021/acs.jctc.6b01246

Table 5. Comparison of Distance of the Identified Interacting Residuesa from Contact Matrix Graphs of the Rhodopsin, CXCR4, and β1AR Helices and the Crystal Rhodopsin Dimer (1N3M), CXCR4 Dimer (4GPO), and the β1AR Dimer (3ODU).

receptor helices interacting residues crystal structure distance (Å) mean distance (Å) ± standard deviation
rhodopsin TM1–TM2 F1271.47–L2182.44 15.28 14.2  ±  4.07
    M1191.39–D2242.50 9.01 10.32  ±  3.1
  TM4–TM5 F4184.48–L5215.51 12.07 9.18 ± 3.24
    T4194.49–L5215.51 14.77 8.13 ± 1.96
    G4154.45–F5255.55 16.44 7.5 ± 2.3
    H4114.41–Q5305.60 17.64 9.06 ± 3.34
CXCR4 TM5–TM5 F2015.40–V1985.37 7.37 15.55 ± 3.34
    F2015.40–Q2005.39 11.03 13.7 ± 1.46
    F2015.40–F2015.40 7.91 13.6 ± 2.89
    F2015.40–Q2025.41 8.72 14.93 ± 3.13
    F2015.40–I2045.43 12.14 13.11 ± 3.37
    F2015.40–M2055.44 10.6 12.6 ± 4.96
β1AR TM1–TM1 W401.31–A421.33 12.21 15.28b
    W401.31–S451.36 12.41 17.5b
    W401.31–L461.37 13.84 18.3b
    M441.35–L461.37 9.8 13.46b
    A491.39–M481.38 8.86 5.39b
    L531.44–M481.38 12.19 5.01b
    L531.44–V511.40 10.75 4.9b
    L531.44–V521.41 11.13 5.2b
    L541.45–V511.40 13.9 5.09b
  TM4–TM5 K1594.43–Y2315.58 NDc 9.01 ± 2.22
    W1664.50–Y2275.62 NDc 7.9 ± 1.99
a

Distances are measured from backbone to backbone.

b

Interactions were detected in only one replica in the ensemble.

c

Not determined (ND): The distances between TM4 and TM5 could not be measured due to the orientation of the dimer in the 4GPO crystal structure, which is submitted showing the TM1–TM2 dimer interface.