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Table 1 Comparison of inter-residue Cα-Cα distances

From: Molecular models of human P-glycoprotein in two different catalytic states

Residues Region Cα-Cα distances (Å) Exp. cross-linking (Å) Ref.
   Nucl.-bound* Nucl.-bound** Closed-nucl.-free Open-nucl.-free   
NBDs
S1072/L531 WalkerA/Signature 9.9 10.5 41.0 65.6 5.5–15 [47]
S1072/S532   6.8 7.5 37.7 63.2   
G1073/L531   7.6 8.3 37.2 68.1   
G1073/S532   5.4 6.3 33.9 65.8   
G1073/G533   7.9 8.9 30.5 65.2   
C1074/L531   10.8 10.8 34.9 65.4   
G1075/L531   10.4 10.6 37.5 66.7   
S429/L1176   10.0 10.6 40.1 66.5   
G430/L1176   7.6 8.4 36.3 68.7   
G431/L1176   10.9 10.9 34.1 66.6   
G432/L1176   10.5 10.7 36.9 68.1   
C431/L1176   10.9 10.9 34.1 66.6   [48]
L531/C1074   10.8 10.8 34.9 65.4   
G427/C1074 WalkerA/WalkerA 31.0 30.9 13.5 56.8   [63]
L439/C1074   36.6 35.7 19.4 64.6   
C431/C1074   33.4 33.1 7.9 54.0   [64]
NBD:TMD
L443/S909   8.6 9.8 14.2 9.2 6–16 [44]
S474/R905   8.9 9.0 8.4 11.4   
A266/F1086   8.6 10.0 13.8 9.7 5.5–15 [45]
Y490/V907 (CFTR: F508/L1065)   7.9 9.1 12.5 9.2   [46]
Y490/L910 (CFTR: F508/F1068)   7.2 6.9 8.7 8.0   
Y490/T911 (CFTR: F508/G1069)   9.5 8.2 11.5 9.5   
Y490/F916 (CFTR: F508/F1074)   9.3 10.2 10.6 10.3   
E493/T911 (CFTR: V510/G1069)   10.6 8.6 8.3 10.0   
V478/T906 (CFTR: W496/T1064)   6.5 7.4 8.2 9.6   
F480/V907 (CFTR: M498/L1065)   10.8 10.8 11.7 11.7   
R547/T911 (CFTR: K564/G1069)   11.0 9.9 15.4 13.0   
G269/Q1107 (CFTR: C276/Q1280)   8.4 10.4 13.5 11.8   
G269/A1111 (CFTR: C276/K1284)   8.5 10.1 13.4 11.2   
TMDs
A80/T74 (MsbA: F56/F56) TM2/TM8 33.0 34.5 22.8 12.9   [68]
M68/Y950 TM1/TM11 9.5 11.8 15.7 10.8   [94]
M68/Y953   7.8 13.0 16.9 11.7   
M68/A954   8.1 12.8 17.9 13.5   
M69/A954   10.9 15.2 20.8 16.1   
M69/F957   10.3 15.4 20.5 15.4   
V133/G939 TM2/TM11 5.6 5.7 12.0 7.0   [95]
C137/A935   6.7 6.9 10.5 7.6   
117YYS119/555GCF557#   9.1–15.7 9.6–15.6 16.5–22.0 9.7–15.5 6–16 [25]
S222/I868 TM4/TM10 41.4 46.1 42.1 34.3 9–25 [96]
S222/G872   41.7 45.0 41.5 34.3   
L227/S993 TM4/TM12 32.8 34.9 37.8 31.4 5.5–15 [97]
V231/S993   32.4 33.1 34.2 30.3   
W232/S993   29.4 29.9 30.7 28.5   
A233/S993   28.1 28.6 29.6 25.4   
I235/S993   30.9 30.9 30.6 29.7   
L236/S993   27.3 27.4 27.2 26.6   
N296/G774 TM5/TM8 5.6 5.8 11.9 7.1   [98]
I299/F770   7.7 7.9 11.5 9.5   
I299/G774   8.8 10.3 16.7 11.9   
G300/F770   5.6 6.9 12.8 7.7   
317GTT319/753NLF755#   9.8–15.2 9.2–14.0 19.0–23.8 9.4–14.6 6–16 [25]
I306/I868 TM5/TM10 36.3 41.0 34.6 32.1 13–25 [96]
I306/G872   36.7 40.4 34.9 33.4   
I306/T945 TM5/TM11 33.5 37.0 30.0 33.2   
I306/V982 TM5/TM12 24.4 31.3 24.4 19.0   
I306/G984   27.8 31.1 26.1 21.5   
A295/S993   23.2 24.1 24.2 22.3 5.5–15 [97]
I299/S993   22.6 24.5 26.3 21.2   
L339/F728 TM6/TM7 6.7 10.7 18.1 19.2 20–25 [99]
P350/V874 TM6/TM10 32.5 33.2 34.5 29.9 5.5–15 [97]
P350/E350   29.4 30.1 31.0 27.9   
P350/M876   28.2 28.6 29.7 24.8   
L339/I868   30.0 37.1 30.4 23.3 13–25 [96]
L339/G872   32.0 37.7 29.9 23.7   
L332/Q856   36.0 41.3 33.5 21.4 10–17  
P350/G939 TM6/TM11 22.9 23.6 25.3 19.2 5.5–15 [97]
L339/T945   27.5 33.1 24.5 21.5 20–25 [100]
L339/F942   26.7 31.2 22.1 21.0 25 [96]
L332/L975 TM6/TM12 21.9 27.3 17.6 7.8 5.5–15 [99]
F343/M986   16.4 20.0 18.6 21.6   [101]
G346/G989   20.2 23.7 23.5 26.4   
P350/S993   17.3 19.5 25.4 32.1   
F343/V982   16.8 23.3 20.5 18.9 10 [99]
L339/V982   15.6 25.1 20.7 15.1 16–25  
L339/A985   19.6 26.9 23.2 19.1 20–25 [96]
L332/L976   22.0 28.2 17.8 11.2 9–13  
  1. Distances calculated in the nucleotide-bound (nucl.-bound) and nucleotide-free (nucl.-free) models are compared with distances derived from experimental cross-linking data determined in P-gp, CFTR and MsbA. Calculated distances in the range of the experimental distances are shown in bold and underlined. (*: SAV1866 template and **: S. typhimurium MsbA template; #: Cross-linking is observed for each residue of the triplet)