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Bromine in PDB 3u8m: Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane)

Protein crystallography data

The structure of Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane), PDB code: 3u8m was solved by L.A.H.Rohde, P.K.Ahring, M.L.Jensen, E.O.Nielsen, D.Peters, C.Helgstrand, C.Krintel, K.Harpsoe, M.Gajhede, J.S.Kastrup, T.Balle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.01 / 2.70
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 233.057, 268.453, 73.259, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 27.5

Bromine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20;

Binding sites:

The binding sites of Bromine atom in the Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane) (pdb code 3u8m). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 20 binding sites of Bromine where determined in the Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane), PDB code: 3u8m:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 20 in 3u8m

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Bromine binding site 1 out of 20 in the Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br211

b:30.4
occ:1.00
 BR1 A:09R211 0.0 30.4 1.0
C5 A:09R211 1.7 32.5 1.0
N1 A:09R211 2.6 50.3 1.0
C4 A:09R211 2.8 4.4 1.0
O B:LEU112 3.1 22.0 1.0
CB B:ARG104 3.4 17.5 1.0
N B:ARG104 3.5 21.8 1.0
O B:HOH234 3.6 19.5 1.0
C B:LEU112 3.7 17.8 1.0
C1 A:09R211 3.9 36.4 1.0
CG2 A:THR144 3.9 13.6 1.0
CG B:LEU112 3.9 43.1 1.0
C B:ALA103 4.0 19.6 1.0
O B:LEU102 4.0 25.5 1.0
CB B:LEU112 4.1 17.0 1.0
CD2 B:LEU112 4.1 11.0 1.0
C3 A:09R211 4.1 8.4 1.0
CA B:ARG104 4.1 23.9 1.0
CA B:TYR113 4.1 18.0 1.0
N B:MET114 4.2 25.5 1.0
N B:TYR113 4.2 18.4 1.0
CA B:ALA103 4.2 17.6 1.0
CB A:THR144 4.5 12.9 1.0
CA B:LEU112 4.5 21.8 1.0
C2 A:09R211 4.5 27.2 1.0
CG B:ARG104 4.6 25.6 1.0
C B:TYR113 4.6 31.7 1.0
O B:ALA103 4.7 34.5 1.0
C B:LEU102 4.8 12.9 1.0

Bromine binding site 2 out of 20 in 3u8m

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Bromine binding site 2 out of 20 in the Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br211

b:34.9
occ:1.00
 BR1 B:09R211 0.0 34.9 1.0
C5 B:09R211 1.7 30.7 1.0
N1 B:09R211 2.6 20.4 1.0
C4 B:09R211 2.7 6.8 1.0
O C:LEU112 3.2 25.2 1.0
CB C:ARG104 3.6 13.6 1.0
N C:ARG104 3.6 18.4 1.0
C C:LEU112 3.8 28.0 1.0
C1 B:09R211 3.9 33.9 1.0
CG2 B:THR144 3.9 24.6 1.0
CG C:LEU112 3.9 46.7 1.0
O C:LEU102 3.9 23.4 1.0
C3 B:09R211 4.0 9.3 1.0
C C:ALA103 4.1 16.5 1.0
O C:HOH212 4.1 6.0 1.0
CD2 C:LEU112 4.1 17.7 1.0
CA C:TYR113 4.1 13.1 1.0
N C:MET114 4.2 29.8 1.0
CB C:LEU112 4.2 12.2 1.0
CA C:ARG104 4.2 16.3 1.0
CA C:ALA103 4.3 20.9 1.0
N C:TYR113 4.3 18.9 1.0
C2 B:09R211 4.5 26.3 1.0
CB B:THR144 4.6 15.1 1.0
C C:TYR113 4.6 27.4 1.0
CA C:LEU112 4.7 16.8 1.0
CG C:ARG104 4.7 17.7 1.0
O C:ALA103 4.8 28.2 1.0
C C:LEU102 4.8 23.1 1.0
CB C:MET114 5.0 11.1 1.0

Bromine binding site 3 out of 20 in 3u8m

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Bromine binding site 3 out of 20 in the Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br211

b:30.6
occ:1.00
 BR1 C:09R211 0.0 30.6 1.0
C5 C:09R211 1.7 42.3 1.0
N1 C:09R211 2.6 17.2 1.0
C4 C:09R211 2.7 34.1 1.0
O D:LEU112 3.1 27.1 1.0
CB D:ARG104 3.5 17.9 1.0
O C:HOH215 3.6 11.3 1.0
N D:ARG104 3.6 11.2 1.0
C D:LEU112 3.7 20.3 1.0
CG2 C:THR144 3.9 22.4 1.0
C1 C:09R211 3.9 12.3 1.0
CG D:LEU112 3.9 50.1 1.0
O D:LEU102 4.0 18.6 1.0
C3 C:09R211 4.0 29.0 1.0
C D:ALA103 4.0 13.4 1.0
CD2 D:LEU112 4.1 4.3 1.0
CA D:TYR113 4.1 17.4 1.0
CB D:LEU112 4.2 21.4 1.0
N D:MET114 4.2 17.9 1.0
CA D:ARG104 4.2 19.6 1.0
CA D:ALA103 4.3 13.5 1.0
N D:TYR113 4.3 15.1 1.0
CB C:THR144 4.5 16.8 1.0
C2 C:09R211 4.5 15.0 1.0
C D:TYR113 4.6 14.7 1.0
CA D:LEU112 4.6 22.6 1.0
CG D:ARG104 4.7 15.0 1.0
O D:ALA103 4.8 31.6 1.0
C D:LEU102 4.8 21.0 1.0
CB D:MET114 5.0 8.8 1.0

Bromine binding site 4 out of 20 in 3u8m

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Bromine binding site 4 out of 20 in the Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br211

b:28.8
occ:1.00
 BR1 D:09R211 0.0 28.8 1.0
C5 D:09R211 1.7 24.2 1.0
N1 D:09R211 2.6 31.4 1.0
C4 D:09R211 2.7 29.6 1.0
O E:LEU112 3.2 24.3 1.0
N E:ARG104 3.5 21.0 1.0
CB E:ARG104 3.5 15.1 1.0
CG2 D:THR144 3.7 15.7 1.0
O E:LEU102 3.8 21.6 1.0
C E:ALA103 3.8 17.2 1.0
C E:LEU112 3.9 26.6 1.0
C1 D:09R211 3.9 20.5 1.0
CA E:ALA103 4.0 12.9 1.0
C3 D:09R211 4.0 8.8 1.0
CA E:ARG104 4.1 16.1 1.0
CG E:LEU112 4.2 43.7 1.0
CA E:TYR113 4.2 19.0 1.0
CB D:THR144 4.3 16.3 1.0
N E:MET114 4.3 31.3 1.0
N E:TYR113 4.4 15.1 1.0
CD2 E:LEU112 4.4 19.7 1.0
CB E:LEU112 4.4 17.9 1.0
O E:ALA103 4.5 28.5 1.0
C2 D:09R211 4.5 16.3 1.0
C E:LEU102 4.6 17.7 1.0
CG E:ARG104 4.7 23.9 1.0
C E:TYR113 4.7 32.2 1.0
N E:ALA103 4.8 11.1 1.0
CA E:LEU112 4.8 21.5 1.0

Bromine binding site 5 out of 20 in 3u8m

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Bromine binding site 5 out of 20 in the Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br211

b:30.4
occ:1.00
 BR1 E:09R211 0.0 30.4 1.0
C5 E:09R211 1.7 44.1 1.0
N1 E:09R211 2.6 45.5 1.0
C4 E:09R211 2.7 29.0 1.0
O A:LEU112 3.3 31.2 1.0
CB A:ARG104 3.6 18.0 1.0
N A:ARG104 3.7 7.7 1.0
CG2 E:THR144 3.8 15.5 1.0
C A:LEU112 3.8 27.9 1.0
O A:HOH228 3.8 0.7 1.0
C1 E:09R211 3.8 58.5 1.0
O A:LEU102 3.9 16.6 1.0
CG A:LEU112 3.9 52.8 1.0
C3 E:09R211 4.0 8.9 1.0
CD2 A:LEU112 4.1 9.2 1.0
C A:ALA103 4.1 9.1 1.0
N A:MET114 4.1 30.5 1.0
CA A:TYR113 4.1 14.2 1.0
CB A:LEU112 4.2 18.0 1.0
CA A:ARG104 4.2 14.0 1.0
N A:TYR113 4.3 16.9 1.0
CA A:ALA103 4.3 16.9 1.0
CB E:THR144 4.4 12.9 1.0
C2 E:09R211 4.5 22.2 1.0
C A:TYR113 4.6 21.1 1.0
CA A:LEU112 4.7 22.9 1.0
CG A:ARG104 4.7 23.4 1.0
C A:LEU102 4.8 14.1 1.0
O A:ALA103 4.8 28.3 1.0
CB A:MET114 4.9 5.2 1.0

Bromine binding site 6 out of 20 in 3u8m

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Bromine binding site 6 out of 20 in the Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane) within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br211

b:32.9
occ:1.00
 BR1 F:09R211 0.0 32.9 1.0
C5 F:09R211 1.7 28.1 1.0
N1 F:09R211 2.7 24.1 1.0
C4 F:09R211 2.7 22.2 1.0
O G:LEU112 3.3 20.0 1.0
CB G:ARG104 3.5 20.5 1.0
N G:ARG104 3.7 15.8 1.0
O G:HOH216 3.8 23.2 1.0
C G:LEU112 3.8 21.2 1.0
CG G:LEU112 3.8 51.5 1.0
CG2 F:THR144 3.9 25.4 1.0
C1 F:09R211 3.9 19.0 1.0
CD2 G:LEU112 4.0 8.7 1.0
C3 F:09R211 4.0 5.1 1.0
O G:LEU102 4.1 21.8 1.0
CB G:LEU112 4.1 24.1 1.0
C G:ALA103 4.2 9.3 1.0
N G:MET114 4.2 27.8 1.0
CA G:TYR113 4.2 20.5 1.0
CA G:ARG104 4.2 17.7 1.0
N G:TYR113 4.3 26.8 1.0
CA G:ALA103 4.4 10.2 1.0
CB F:THR144 4.5 20.5 1.0
C2 F:09R211 4.5 26.9 1.0
C G:TYR113 4.6 30.5 1.0
CA G:LEU112 4.6 16.9 1.0
CG G:ARG104 4.7 22.5 1.0
CB G:MET114 4.9 8.5 1.0
O G:ALA103 4.9 30.8 1.0
C G:LEU102 5.0 19.8 1.0

Bromine binding site 7 out of 20 in 3u8m

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Bromine binding site 7 out of 20 in the Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br211

b:26.1
occ:1.00
 BR1 G:09R211 0.0 26.1 1.0
C5 G:09R211 1.7 18.9 1.0
N1 G:09R211 2.6 14.0 1.0
C4 G:09R211 2.7 20.0 1.0
O H:LEU112 3.3 25.1 1.0
CB H:ARG104 3.5 14.4 1.0
N H:ARG104 3.5 14.6 1.0
O H:HOH218 3.6 11.2 1.0
CG2 G:THR144 3.6 22.6 1.0
O H:LEU102 3.8 23.8 1.0
C1 G:09R211 3.9 28.3 1.0
C H:LEU112 3.9 24.6 1.0
C H:ALA103 3.9 14.7 1.0
C3 G:09R211 4.0 0.7 1.0
CA H:ALA103 4.1 20.1 1.0
CA H:ARG104 4.1 17.2 1.0
CG H:LEU112 4.1 33.1 1.0
CA H:TYR113 4.2 21.8 1.0
CD2 H:LEU112 4.3 14.8 1.0
N H:MET114 4.3 26.6 1.0
CB G:THR144 4.3 13.7 1.0
CB H:LEU112 4.4 22.9 1.0
N H:TYR113 4.4 8.6 1.0
C2 G:09R211 4.5 26.2 1.0
C H:LEU102 4.6 16.1 1.0
O H:ALA103 4.6 30.1 1.0
CG H:ARG104 4.7 19.6 1.0
C H:TYR113 4.7 25.2 1.0
CA H:LEU112 4.8 24.3 1.0
N H:ALA103 4.8 10.3 1.0

Bromine binding site 8 out of 20 in 3u8m

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Bromine binding site 8 out of 20 in the Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane) within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br211

b:29.4
occ:1.00
 BR1 H:09R211 0.0 29.4 1.0
C5 H:09R211 1.7 45.6 1.0
N1 H:09R211 2.6 39.6 1.0
C4 H:09R211 2.8 13.6 1.0
O I:LEU112 3.0 27.2 1.0
O H:HOH213 3.4 2.9 1.0
CB I:ARG104 3.5 23.5 1.0
N I:ARG104 3.6 13.6 1.0
C I:LEU112 3.7 23.8 1.0
CG I:LEU112 3.9 52.1 1.0
C1 H:09R211 3.9 8.2 1.0
CG2 H:THR144 3.9 20.8 1.0
O I:LEU102 4.0 25.8 1.0
C I:ALA103 4.0 16.1 1.0
CA I:TYR113 4.1 20.2 1.0
C3 H:09R211 4.1 3.7 1.0
CD2 I:LEU112 4.1 9.4 1.0
CB I:LEU112 4.1 23.9 1.0
N I:MET114 4.2 21.9 1.0
CA I:ARG104 4.2 15.8 1.0
N I:TYR113 4.2 23.7 1.0
CA I:ALA103 4.2 11.4 1.0
CA I:LEU112 4.5 28.2 1.0
C I:TYR113 4.5 24.8 1.0
CB H:THR144 4.5 16.8 1.0
C2 H:09R211 4.5 22.1 1.0
CG I:ARG104 4.7 26.6 1.0
O I:ALA103 4.8 29.7 1.0
C I:LEU102 4.8 22.1 1.0
CB I:MET114 5.0 6.3 1.0
N I:ALA103 5.0 17.1 1.0

Bromine binding site 9 out of 20 in 3u8m

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Bromine binding site 9 out of 20 in the Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane) within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Br211

b:39.6
occ:1.00
 BR1 I:09R211 0.0 39.6 1.0
C5 I:09R211 1.7 34.8 1.0
N1 I:09R211 2.6 32.2 1.0
C4 I:09R211 2.7 22.9 1.0
O J:LEU112 3.0 31.1 1.0
N J:ARG104 3.3 14.1 1.0
CB J:ARG104 3.5 47.3 1.0
O J:HOH224 3.7 25.8 1.0
CG2 I:THR144 3.8 19.8 1.0
C J:LEU112 3.8 28.5 1.0
C1 I:09R211 3.9 36.3 1.0
C J:ALA103 4.0 18.2 1.0
CA J:ALA103 4.0 13.1 1.0
CA J:ARG104 4.0 29.0 1.0
C3 I:09R211 4.0 19.0 1.0
N J:MET114 4.1 42.0 1.0
O J:LEU102 4.1 12.2 1.0
CA J:TYR113 4.1 14.3 1.0
CG J:LEU112 4.2 43.2 1.0
N J:TYR113 4.3 18.5 1.0
CB I:THR144 4.4 20.4 1.0
C2 I:09R211 4.5 29.4 1.0
C J:TYR113 4.5 36.1 1.0
CD2 J:LEU112 4.5 26.3 1.0
CB J:LEU112 4.6 53.4 1.0
CG J:ARG104 4.7 37.1 1.0
C J:LEU102 4.8 26.9 1.0
CA J:LEU112 4.8 45.6 1.0
N J:ALA103 4.9 14.7 1.0
CB J:MET114 4.9 13.8 1.0

Bromine binding site 10 out of 20 in 3u8m

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Bromine binding site 10 out of 20 in the Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Crystal Structure of the Acetylcholine Binding Protein (Achbp) From Lymnaea Stagnalis in Complex with NS3920 (1-(6-Bromopyridin-3-Yl)-1, 4-Diazepane) within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Br211

b:32.8
occ:1.00
 BR1 J:09R211 0.0 32.8 1.0
C5 J:09R211 1.7 64.0 1.0
N1 J:09R211 2.7 46.5 1.0
C4 J:09R211 2.7 44.2 1.0
O F:LEU112 3.0 23.6 1.0
CB F:ARG104 3.5 17.0 1.0
C F:LEU112 3.6 18.8 1.0
N F:ARG104 3.6 21.9 1.0
O F:HOH224 3.7 16.2 1.0
CG2 J:THR144 3.7 16.7 1.0
CG F:LEU112 3.8 43.5 1.0
C1 J:09R211 3.9 21.0 1.0
CD2 F:LEU112 3.9 14.3 1.0
CA F:TYR113 4.0 18.9 1.0
C3 J:09R211 4.1 21.0 1.0
O F:LEU102 4.1 23.2 1.0
CB F:LEU112 4.1 28.3 1.0
C F:ALA103 4.1 16.3 1.0
N F:MET114 4.1 29.9 1.0
N F:TYR113 4.2 18.9 1.0
CA F:ARG104 4.2 13.5 1.0
CA F:ALA103 4.3 7.9 1.0
C F:TYR113 4.5 34.0 1.0
CA F:LEU112 4.5 16.9 1.0
CB J:THR144 4.5 19.2 1.0
C2 J:09R211 4.6 22.7 1.0
CG F:ARG104 4.7 23.7 1.0
O F:ALA103 4.9 33.3 1.0
CB F:MET114 4.9 7.7 1.0
C F:LEU102 4.9 16.1 1.0

Reference:

L.A.Rohde, P.K.Ahring, M.L.Jensen, E.Nielsen, D.Peters, C.Helgstrand, C.Krintel, K.Harpse, M.Gajhede, J.S.Kastrup, T.Balle. Intersubunit Bridge Formation Governs Agonist Efficacy at Nicotinic Acetylcholine Alpha 4 Beta 2 Receptors: Unique Role of Halogen Bonding Revealed. J.Biol.Chem. V. 287 4248 2012.
ISSN: ISSN 0021-9258
PubMed: 22170047
DOI: 10.1074/JBC.M111.292243
Page generated: Wed Jul 10 20:28:24 2024

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