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Bromine in PDB 5afm: ALPHA7-Achbp in Complex with Lobeline and Fragment 4

Protein crystallography data

The structure of ALPHA7-Achbp in Complex with Lobeline and Fragment 4, PDB code: 5afm was solved by R.Spurny, S.Debaveye, A.Farinha, K.Veys, T.Gossas, J.Atack, D.Bertrand, J.Kemp, A.Vos, U.H.Danielson, G.Tresadern, C.Ulens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.72 / 2.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.700, 119.600, 143.300, 90.00, 90.00, 90.00
R / Rfree (%) 16.14 / 21.72

Bromine Binding Sites:

The binding sites of Bromine atom in the ALPHA7-Achbp in Complex with Lobeline and Fragment 4 (pdb code 5afm). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 10 binding sites of Bromine where determined in the ALPHA7-Achbp in Complex with Lobeline and Fragment 4, PDB code: 5afm:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 10 in 5afm

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Bromine binding site 1 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of ALPHA7-Achbp in Complex with Lobeline and Fragment 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1207

b:69.9
occ:0.54
 BR1 A:9Z01207 0.0 69.9 0.5
C10 A:9Z01207 1.9 98.8 1.0
C09 A:9Z01207 3.0 83.8 1.0
C12 A:9Z01207 3.0 49.8 1.0
CE2 A:PHE31 3.5 68.1 1.0
CD2 A:PHE142 3.5 69.5 1.0
BR2 A:9Z01207 3.7 59.8 0.5
CD1 A:LEU54 3.7 70.0 1.0
CG A:LEU54 3.8 69.3 1.0
CE2 A:PHE142 3.9 70.3 1.0
CZ A:PHE31 3.9 67.6 1.0
N14 A:9Z01207 4.1 65.7 1.0
C08 A:9Z01207 4.1 65.9 1.0
CG A:PHE142 4.3 66.7 1.0
O A:HOH2014 4.4 47.4 1.0
CD2 A:LEU54 4.4 76.5 1.0
CD1 A:LEU33 4.5 61.5 1.0
CD2 A:LEU33 4.6 64.4 1.0
CD2 A:PHE31 4.7 67.5 1.0
CB A:PHE142 4.7 66.1 1.0
CB A:LEU88 4.8 58.7 1.0
CD1 A:LEU88 4.8 65.8 1.0
CZ A:PHE142 4.8 69.8 1.0
CD1 A:ILE119 4.9 70.9 1.0

Bromine binding site 2 out of 10 in 5afm

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Bromine binding site 2 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of ALPHA7-Achbp in Complex with Lobeline and Fragment 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1207

b:59.8
occ:0.53
 BR2 A:9Z01207 0.0 59.8 0.5
C12 A:9Z01207 2.0 49.8 1.0
C10 A:9Z01207 3.0 98.8 1.0
N14 A:9Z01207 3.0 65.7 1.0
CE2 A:PHE142 3.5 70.3 1.0
OE1 A:GLN121 3.6 55.7 1.0
BR1 A:9Z01207 3.7 69.9 0.5
CD2 A:PHE52 3.8 68.0 1.0
CG2 A:ILE119 3.9 54.4 1.0
CD1 A:ILE119 4.0 70.9 1.0
CZ A:PHE142 4.1 69.8 1.0
C08 A:9Z01207 4.1 65.9 1.0
C09 A:9Z01207 4.1 83.8 1.0
CZ A:PHE123 4.2 64.0 1.0
CB A:ILE119 4.2 50.8 1.0
CD1 A:LEU33 4.4 61.5 1.0
CD2 A:PHE142 4.4 69.5 1.0
CE2 A:PHE52 4.5 71.7 1.0
CG A:PHE52 4.5 62.3 1.0
CB A:PHE52 4.5 57.3 1.0
CG1 A:ILE119 4.7 52.0 1.0
CD A:GLN121 4.9 65.6 1.0
CE1 A:PHE123 5.0 65.0 1.0

Bromine binding site 3 out of 10 in 5afm

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Bromine binding site 3 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of ALPHA7-Achbp in Complex with Lobeline and Fragment 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1208

b:86.4
occ:0.54
 BR1 B:9Z01208 0.0 86.4 0.5
C10 B:9Z01208 1.9 0.9 1.0
C12 B:9Z01208 2.9 61.7 1.0
C09 B:9Z01208 3.0 0.1 1.0
BR2 B:9Z01208 3.5 79.7 0.5
CD2 B:PHE142 3.6 84.9 1.0
CD1 B:LEU54 3.7 81.2 1.0
CE2 B:PHE31 3.7 90.2 1.0
CG B:LEU54 3.9 81.7 1.0
CE2 B:PHE142 4.0 85.4 1.0
N14 B:9Z01208 4.1 0.2 1.0
C08 B:9Z01208 4.1 25.9 1.0
CZ B:PHE31 4.2 90.3 1.0
CG B:PHE142 4.4 82.4 1.0
CB B:LEU88 4.5 70.6 1.0
CD2 B:LEU54 4.5 91.6 1.0
O B:HOH2014 4.6 68.4 1.0
CD1 B:LEU88 4.6 73.9 1.0
CB B:PHE142 4.8 81.4 1.0
CD2 B:PHE31 4.8 90.7 1.0
CD1 B:ILE119 4.9 78.7 1.0

Bromine binding site 4 out of 10 in 5afm

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Bromine binding site 4 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of ALPHA7-Achbp in Complex with Lobeline and Fragment 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1208

b:79.7
occ:0.53
 BR2 B:9Z01208 0.0 79.7 0.5
C12 B:9Z01208 1.9 61.7 1.0
CE1 B:PHE52 2.7 86.0 1.0
CZ B:PHE52 2.8 86.4 1.0
C10 B:9Z01208 2.9 0.9 1.0
N14 B:9Z01208 2.9 0.2 1.0
CE2 B:PHE142 3.4 85.4 1.0
BR1 B:9Z01208 3.5 86.4 0.5
OE1 B:GLN121 3.6 69.8 1.0
CD1 B:PHE52 3.7 82.0 1.0
CE2 B:PHE52 3.8 88.6 1.0
CG2 B:ILE119 4.0 63.2 1.0
CD1 B:ILE119 4.0 78.7 1.0
C08 B:9Z01208 4.1 25.9 1.0
C09 B:9Z01208 4.1 0.1 1.0
CZ B:PHE142 4.1 85.6 1.0
CZ B:PHE123 4.3 72.4 1.0
CD2 B:PHE142 4.3 84.9 1.0
CB B:ILE119 4.4 64.1 1.0
CG B:PHE52 4.6 79.7 1.0
CD2 B:PHE52 4.6 86.3 1.0
CD1 B:LEU33 4.6 78.8 1.0
CG1 B:ILE119 4.8 65.8 1.0
CD B:GLN121 4.8 68.3 1.0

Bromine binding site 5 out of 10 in 5afm

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Bromine binding site 5 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of ALPHA7-Achbp in Complex with Lobeline and Fragment 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1207

b:58.4
occ:0.54
 BR1 C:9Z01207 0.0 58.4 0.5
C10 C:9Z01207 1.9 80.4 1.0
C12 C:9Z01207 2.9 56.5 1.0
C09 C:9Z01207 3.0 62.3 1.0
CD2 C:PHE142 3.6 64.1 1.0
CE2 C:PHE31 3.6 56.3 1.0
BR2 C:9Z01207 3.6 47.6 0.5
CD1 C:LEU54 3.6 69.4 1.0
CG C:LEU54 3.8 68.7 1.0
CE2 C:PHE142 3.9 65.3 1.0
CZ C:PHE31 4.0 56.7 1.0
N14 C:9Z01207 4.1 64.9 1.0
C08 C:9Z01207 4.1 74.8 1.0
CD1 C:LEU33 4.3 64.8 1.0
CG C:PHE142 4.4 63.3 1.0
CD2 C:LEU54 4.4 73.2 1.0
CD2 C:LEU33 4.6 65.3 1.0
CD2 C:PHE31 4.8 56.6 1.0
O C:HOH2021 4.8 55.0 1.0
CB C:LEU88 4.8 53.5 1.0
CD1 C:LEU88 4.8 59.1 1.0
CD1 C:ILE119 4.8 69.6 1.0
CB C:PHE142 4.8 60.8 1.0
CZ C:PHE142 4.9 66.8 1.0

Bromine binding site 6 out of 10 in 5afm

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Bromine binding site 6 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of ALPHA7-Achbp in Complex with Lobeline and Fragment 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1207

b:47.6
occ:0.53
 BR2 C:9Z01207 0.0 47.6 0.5
C12 C:9Z01207 2.0 56.5 1.0
C10 C:9Z01207 3.0 80.4 1.0
N14 C:9Z01207 3.0 64.9 1.0
CE2 C:PHE142 3.5 65.3 1.0
OE1 C:GLN121 3.6 56.1 1.0
BR1 C:9Z01207 3.6 58.4 0.5
CD2 C:PHE52 3.8 73.0 1.0
CG2 C:ILE119 3.9 63.8 1.0
CZ C:PHE142 4.0 66.8 1.0
CD1 C:ILE119 4.1 69.6 1.0
C08 C:9Z01207 4.1 74.8 1.0
CZ C:PHE123 4.1 58.2 1.0
C09 C:9Z01207 4.1 62.3 1.0
CB C:ILE119 4.3 63.5 1.0
CD2 C:PHE142 4.4 64.1 1.0
CE2 C:PHE52 4.4 76.8 1.0
CG C:PHE52 4.5 71.4 1.0
CB C:PHE52 4.6 68.4 1.0
CD1 C:LEU33 4.6 64.8 1.0
CG1 C:ILE119 4.7 62.9 1.0
CD C:GLN121 4.8 61.6 1.0
CD2 C:LEU33 4.9 65.3 1.0
CE2 C:PHE123 5.0 60.8 1.0
CE1 C:PHE123 5.0 59.5 1.0

Bromine binding site 7 out of 10 in 5afm

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Bromine binding site 7 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of ALPHA7-Achbp in Complex with Lobeline and Fragment 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1207

b:58.9
occ:0.54
 BR1 D:9Z01207 0.0 58.9 0.5
C10 D:9Z01207 2.0 0.7 1.0
C09 D:9Z01207 3.0 52.5 1.0
C12 D:9Z01207 3.0 87.5 1.0
CE2 D:PHE31 3.5 58.2 1.0
CD2 D:PHE142 3.5 57.4 1.0
CD1 D:LEU54 3.6 71.0 1.0
BR2 D:9Z01207 3.8 63.5 0.5
CG D:LEU54 3.8 70.6 1.0
CZ D:PHE31 3.9 58.1 1.0
CE2 D:PHE142 4.0 58.5 1.0
O D:HOH2015 4.0 59.8 1.0
C08 D:9Z01207 4.1 0.4 1.0
N14 D:9Z01207 4.1 67.5 1.0
CG D:PHE142 4.3 55.9 1.0
CD2 D:LEU54 4.4 75.2 1.0
CB D:LEU88 4.5 47.5 1.0
CD1 D:LEU88 4.5 54.5 1.0
CD2 D:PHE31 4.6 57.5 1.0
CB D:PHE142 4.7 53.0 1.0
CD2 D:LEU33 4.8 70.3 1.0
CD1 D:LEU33 4.9 67.5 1.0
CD1 D:ILE119 5.0 53.6 1.0

Bromine binding site 8 out of 10 in 5afm

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Bromine binding site 8 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of ALPHA7-Achbp in Complex with Lobeline and Fragment 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1207

b:63.5
occ:0.53
 BR2 D:9Z01207 0.0 63.5 0.5
C12 D:9Z01207 2.0 87.5 1.0
N14 D:9Z01207 3.0 67.5 1.0
C10 D:9Z01207 3.0 0.7 1.0
CE2 D:PHE142 3.3 58.5 1.0
OE1 D:GLN121 3.6 52.2 1.0
CD2 D:PHE52 3.8 74.4 1.0
BR1 D:9Z01207 3.8 58.9 0.5
CZ D:PHE142 3.9 58.5 1.0
CG2 D:ILE119 4.0 51.0 1.0
CZ D:PHE123 4.1 57.2 1.0
C08 D:9Z01207 4.1 0.4 1.0
CD1 D:ILE119 4.1 53.6 1.0
C09 D:9Z01207 4.1 52.5 1.0
CD2 D:PHE142 4.3 57.4 1.0
CD2 D:LEU33 4.3 70.3 1.0
CE2 D:PHE52 4.4 79.7 1.0
CB D:ILE119 4.4 52.3 1.0
CG D:PHE52 4.5 68.9 1.0
CB D:PHE52 4.6 62.7 1.0
CD1 D:LEU33 4.7 67.5 1.0
CD D:GLN121 4.8 54.6 1.0
CG1 D:ILE119 4.8 51.6 1.0
CE2 D:PHE123 4.9 59.3 1.0
CE1 D:PHE123 4.9 60.7 1.0

Bromine binding site 9 out of 10 in 5afm

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Bromine binding site 9 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of ALPHA7-Achbp in Complex with Lobeline and Fragment 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br1207

b:56.2
occ:0.54
 BR1 E:9Z01207 0.0 56.2 0.5
C10 E:9Z01207 1.9 65.3 1.0
C12 E:9Z01207 2.9 40.0 1.0
C09 E:9Z01207 3.0 46.7 1.0
CE2 E:PHE31 3.6 61.5 1.0
BR2 E:9Z01207 3.6 44.1 0.5
CD2 E:PHE142 3.6 52.1 1.0
CD1 E:LEU54 3.7 61.2 1.0
CG E:LEU54 3.9 60.9 1.0
CE2 E:PHE142 3.9 52.0 1.0
CZ E:PHE31 4.0 61.4 1.0
N14 E:9Z01207 4.1 38.9 1.0
O E:HOH2009 4.1 49.3 1.0
C08 E:9Z01207 4.1 0.1 1.0
CD1 E:LEU33 4.3 60.9 1.0
CG E:PHE142 4.4 52.3 1.0
CD2 E:LEU54 4.5 67.2 1.0
CB E:LEU88 4.7 47.9 1.0
CD2 E:PHE31 4.7 61.1 1.0
CD1 E:LEU88 4.8 52.6 1.0
CB E:PHE142 4.8 52.3 1.0
CD2 E:LEU33 4.8 60.9 1.0
CD1 E:ILE119 4.9 57.8 1.0
CZ E:PHE142 4.9 52.9 1.0

Bromine binding site 10 out of 10 in 5afm

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Bromine binding site 10 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of ALPHA7-Achbp in Complex with Lobeline and Fragment 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br1207

b:44.1
occ:0.53
 BR2 E:9Z01207 0.0 44.1 0.5
C12 E:9Z01207 1.9 40.0 1.0
C10 E:9Z01207 2.9 65.3 1.0
N14 E:9Z01207 3.0 38.9 1.0
CE2 E:PHE142 3.5 52.0 1.0
OE1 E:GLN121 3.5 48.5 1.0
BR1 E:9Z01207 3.6 56.2 0.5
CD2 E:PHE52 3.8 60.7 1.0
CG2 E:ILE119 4.0 50.6 1.0
CZ E:PHE142 4.0 52.9 1.0
C08 E:9Z01207 4.1 0.1 1.0
CD1 E:ILE119 4.1 57.8 1.0
C09 E:9Z01207 4.1 46.7 1.0
CZ E:PHE123 4.2 52.8 1.0
CB E:ILE119 4.3 49.5 1.0
CD2 E:PHE142 4.4 52.1 1.0
CE2 E:PHE52 4.4 65.7 1.0
CG E:PHE52 4.5 59.6 1.0
CD1 E:LEU33 4.6 60.9 1.0
CB E:PHE52 4.7 55.3 1.0
CD E:GLN121 4.8 57.3 1.0
CG1 E:ILE119 4.8 48.6 1.0
CD2 E:LEU33 4.8 60.9 1.0
CE1 E:PHE123 5.0 54.2 1.0

Reference:

R.Spurny, S.Debaveye, A.Farinha, K.Veys, A.M.Vos, T.Gossas, J.Atack, S.Bertrand, D.Bertrand, U.H.Danielson, G.Tresadern, C.Ulens. Molecular Blueprint of Allosteric Binding Sites in A Homologue of the Agonist-Binding Domain of the ALPHA7 Nicotinic Acetylcholine Receptor. Proc.Natl.Acad.Sci.Usa V. 112 E2543 2015.
ISSN: ISSN 0027-8424
PubMed: 25918415
DOI: 10.1073/PNAS.1418289112
Page generated: Wed Jul 10 23:12:56 2024

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