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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 (Ã…)

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)