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Bromine in PDB 5afj: ALPHA7-Achbp in Complex with Lobeline and Fragment 1

Protein crystallography data

The structure of ALPHA7-Achbp in Complex with Lobeline and Fragment 1, PDB code: 5afj 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) 48.383 / 2.22
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.203, 106.477, 140.989, 90.00, 90.00, 90.00
R / Rfree (%) 16.84 / 23.29

Bromine Binding Sites:

The binding sites of Bromine atom in the ALPHA7-Achbp in Complex with Lobeline and Fragment 1 (pdb code 5afj). 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 1, PDB code: 5afj:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 10 in 5afj

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


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1205

b:40.7
occ:0.42
 BR1 A:42R1205 0.0 40.7 0.4
C11 A:42R1205 1.9 57.2 1.0
C12 A:42R1205 2.8 58.9 1.0
C10 A:42R1205 2.9 57.9 1.0
CG2 A:VAL76 3.7 45.9 1.0
CD2 A:LEU63 4.0 43.4 1.0
C13 A:42R1205 4.1 65.0 1.0
CG2 A:VAL78 4.1 49.6 1.0
C9 A:42R1205 4.2 67.1 1.0
CG1 A:VAL107 4.2 40.9 1.0
CD2 A:LEU10 4.2 50.8 1.0
CD2 A:LEU6 4.3 69.1 1.0
CB A:VAL107 4.4 39.6 1.0
CZ3 A:TRP65 4.4 48.6 1.0
C8 A:42R1205 4.7 75.0 1.0
CG2 A:VAL107 4.7 37.2 1.0
CE3 A:TRP65 4.8 59.2 1.0
O A:LEU63 4.9 60.6 1.0
CD1 A:LEU10 5.0 56.8 1.0

Bromine binding site 2 out of 10 in 5afj

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Bromine binding site 2 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 1


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1206

b:54.0
occ:0.37
 BR1 A:42R1206 0.0 54.0 0.4
C11 A:42R1206 1.9 88.2 1.0
C12 A:42R1206 2.9 95.6 1.0
C10 A:42R1206 2.9 91.3 1.0
OE1 B:GLN37 3.3 46.0 1.0
CG2 A:ILE94 3.8 34.1 1.0
CB A:SER124 3.9 32.6 1.0
CB B:GLN37 3.9 39.0 1.0
CB B:LEU36 3.9 28.2 1.0
C13 A:42R1206 4.2 0.2 1.0
C9 A:42R1206 4.2 93.7 1.0
OG A:SER124 4.2 39.4 1.0
CG1 B:VAL51 4.4 30.5 1.0
CD B:GLN37 4.4 51.1 1.0
C B:LEU36 4.4 35.4 1.0
O B:LEU36 4.4 34.6 1.0
CG1 B:ILE165 4.4 63.7 1.0
CB B:VAL51 4.6 30.3 1.0
N B:GLN37 4.6 32.7 1.0
C8 A:42R1206 4.7 0.5 1.0
CD1 B:LEU36 4.7 46.0 1.0
CG B:GLN37 4.8 46.9 1.0
CA B:LEU36 4.8 31.7 1.0
O A:ASN92 4.8 32.3 1.0
CA B:GLN37 4.9 39.4 1.0
CG B:LEU36 4.9 36.9 1.0
O A:ALA93 5.0 32.7 1.0

Bromine binding site 3 out of 10 in 5afj

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Bromine binding site 3 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 1


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1205

b:36.2
occ:0.37
 BR1 B:42R1205 0.0 36.2 0.4
C11 B:42R1205 1.9 69.5 1.0
C12 B:42R1205 2.9 74.3 1.0
C10 B:42R1205 2.9 63.5 1.0
CG2 B:VAL76 3.7 43.8 1.0
CD2 B:LEU63 4.1 38.3 1.0
C9 B:42R1205 4.1 70.5 1.0
C13 B:42R1205 4.2 75.2 1.0
CG2 B:VAL78 4.2 37.4 1.0
CG1 B:VAL107 4.3 43.0 1.0
CZ3 B:TRP65 4.4 46.9 1.0
CB B:VAL107 4.5 37.3 1.0
C8 B:42R1205 4.6 82.1 1.0
CD2 B:LEU10 4.7 49.9 1.0
CE3 B:TRP65 4.7 48.7 1.0
CG B:LEU6 4.8 74.5 1.0
CG2 B:VAL107 4.8 34.9 1.0
O B:LEU63 4.8 55.2 1.0
CD1 B:LEU10 4.9 51.1 1.0
CD2 B:LEU6 5.0 76.9 1.0

Bromine binding site 4 out of 10 in 5afj

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


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1206

b:76.4
occ:0.49
 BR1 B:42R1206 0.0 76.4 0.5
C11 B:42R1206 1.9 0.4 1.0
C12 B:42R1206 2.9 0.2 1.0
C10 B:42R1206 2.9 0.5 1.0
CB C:LEU36 3.5 35.6 1.0
OE1 C:GLN37 3.5 44.5 1.0
CG2 B:ILE94 3.7 27.9 1.0
CB C:GLN37 3.7 36.4 1.0
CG1 C:VAL51 3.8 39.5 1.0
CD1 C:LEU36 4.1 59.8 1.0
C9 B:42R1206 4.2 0.1 1.0
C13 B:42R1206 4.2 0.3 1.0
CB B:SER124 4.2 27.9 1.0
CB C:VAL51 4.3 40.2 1.0
CG1 C:ILE165 4.3 56.8 1.0
C C:LEU36 4.3 43.5 1.0
CG C:LEU36 4.3 50.5 1.0
N C:GLN37 4.4 31.4 1.0
OG B:SER124 4.4 36.7 1.0
CD C:GLN37 4.4 47.0 1.0
CA C:LEU36 4.5 39.0 1.0
O C:LEU36 4.6 40.7 1.0
CA C:GLN37 4.7 39.2 1.0
C8 B:42R1206 4.7 0.2 1.0
CG C:GLN37 4.7 43.4 1.0
O B:ALA93 4.8 29.3 1.0
CD2 C:LEU36 4.9 48.4 1.0
CG2 C:VAL51 4.9 41.5 1.0
CD1 C:ILE165 4.9 54.5 1.0
O B:ASN92 5.0 26.8 1.0

Bromine binding site 5 out of 10 in 5afj

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Bromine binding site 5 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 1


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1205

b:35.1
occ:0.26
 BR1 C:42R1205 0.0 35.1 0.3
C11 C:42R1205 2.0 88.6 1.0
C12 C:42R1205 2.9 95.5 1.0
C10 C:42R1205 2.9 88.3 1.0
O E:HOH2109 3.0 0.4 1.0
CD2 C:LEU63 3.8 52.7 1.0
CG2 C:VAL76 3.9 39.7 1.0
C13 C:42R1205 4.2 0.1 1.0
C9 C:42R1205 4.2 0.3 1.0
CG2 C:VAL78 4.2 34.3 1.0
CZ3 C:TRP65 4.3 43.1 1.0
CD1 C:LEU10 4.4 52.8 1.0
CG1 C:VAL107 4.5 44.9 1.0
CD2 C:LEU10 4.7 58.5 1.0
CE3 C:TRP65 4.7 45.0 1.0
CB C:VAL107 4.7 43.1 1.0
C8 C:42R1205 4.7 0.0 1.0
O C:LEU63 4.8 50.0 1.0
CG C:LEU63 4.8 54.2 1.0
CB C:LEU63 4.8 36.1 1.0

Bromine binding site 6 out of 10 in 5afj

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Bromine binding site 6 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 1


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1206

b:51.7
occ:0.49
 BR1 C:42R1206 0.0 51.7 0.5
C11 C:42R1206 1.9 78.6 1.0
C12 C:42R1206 2.9 88.1 1.0
C10 C:42R1206 2.9 81.8 1.0
O C:HOH2071 3.5 78.3 1.0
OE1 D:GLN37 3.8 45.9 1.0
CB C:SER124 3.8 27.4 1.0
CB D:LEU36 3.9 22.4 1.0
CG2 C:ILE94 4.0 33.2 1.0
CG2 D:ILE165 4.0 27.8 0.5
OG C:SER124 4.1 32.6 1.0
C13 C:42R1206 4.2 94.0 1.0
C9 C:42R1206 4.2 88.0 1.0
CG1 D:ILE165 4.2 29.9 0.5
CB D:GLN37 4.2 34.9 1.0
CG1 D:VAL51 4.4 24.5 1.0
O D:LEU36 4.5 28.9 1.0
C D:LEU36 4.5 25.7 1.0
CD1 D:LEU36 4.6 30.9 1.0
C8 C:42R1206 4.7 94.2 1.0
O C:ASN92 4.8 37.9 1.0
CD D:GLN37 4.8 45.1 1.0
CA D:LEU36 4.8 27.7 1.0
N D:GLN37 4.8 25.6 1.0
CG D:LEU36 4.8 33.6 1.0
CB D:VAL51 5.0 31.3 1.0
CD1 D:ILE165 5.0 26.5 0.5
CA C:ASN92 5.0 38.5 1.0
O C:ALA93 5.0 30.1 1.0

Bromine binding site 7 out of 10 in 5afj

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Bromine binding site 7 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 1


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1205

b:29.1
occ:0.63
 BR1 D:42R1205 0.0 29.1 0.6
C11 D:42R1205 1.9 31.4 1.0
C12 D:42R1205 2.9 31.7 1.0
C10 D:42R1205 2.9 29.6 1.0
CG2 D:VAL76 3.7 27.6 1.0
CG2 D:VAL78 3.9 26.5 1.0
CG1 D:VAL107 3.9 27.5 1.0
CB D:VAL107 4.0 25.8 1.0
C9 D:42R1205 4.1 34.0 1.0
C13 D:42R1205 4.2 37.6 1.0
CG2 D:VAL107 4.3 23.0 1.0
CZ3 D:TRP65 4.3 36.8 1.0
CD2 D:LEU10 4.3 31.0 1.0
CD2 D:LEU63 4.5 25.6 1.0
CD1 D:LEU10 4.6 34.8 1.0
CD2 D:LEU6 4.6 43.5 1.0
C8 D:42R1205 4.7 35.2 1.0
CE3 D:TRP65 4.8 31.3 1.0
CG D:LEU6 4.9 45.4 1.0
CG D:LEU10 5.0 32.0 1.0

Bromine binding site 8 out of 10 in 5afj

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Bromine binding site 8 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 1


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1206

b:87.0
occ:0.63
 BR1 D:42R1206 0.0 87.0 0.6
C11 D:42R1206 1.9 0.1 1.0
C12 D:42R1206 2.9 0.0 1.0
C10 D:42R1206 2.9 0.4 1.0
O D:HOH2091 3.5 65.5 1.0
CB D:SER124 3.7 25.7 1.0
CG2 D:ILE94 3.8 33.0 1.0
OE1 E:GLN37 3.8 44.3 1.0
OG D:SER124 4.0 33.2 1.0
CB E:LEU36 4.1 33.2 1.0
C9 D:42R1206 4.2 0.2 1.0
C13 D:42R1206 4.2 0.5 1.0
CG1 E:ILE165 4.2 53.9 1.0
CB E:GLN37 4.3 35.0 1.0
CG1 E:VAL51 4.3 26.2 1.0
C8 D:42R1206 4.7 0.8 1.0
O E:LEU36 4.7 38.1 1.0
O D:ASN92 4.7 23.9 1.0
C E:LEU36 4.7 39.2 1.0
CD1 E:ILE165 4.8 58.6 1.0
CD1 E:LEU36 4.8 23.5 1.0
CB E:VAL51 4.8 29.3 1.0
CD E:GLN37 4.9 50.7 1.0
CA D:ASN92 4.9 31.7 1.0

Bromine binding site 9 out of 10 in 5afj

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Bromine binding site 9 out of 10 in the ALPHA7-Achbp in Complex with Lobeline and Fragment 1


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br1205

b:29.0
occ:0.72
 BR1 E:42R1205 0.0 29.0 0.7
C11 E:42R1205 1.9 27.2 1.0
C12 E:42R1205 2.8 26.0 1.0
C10 E:42R1205 2.9 23.6 1.0
O E:HOH2006 3.2 0.7 1.0
CG2 E:VAL78 3.9 34.5 1.0
CG1 E:VAL107 3.9 25.4 1.0
CG2 E:VAL76 3.9 24.6 1.0
CB E:VAL107 4.1 28.0 1.0
C9 E:42R1205 4.1 23.0 1.0
CZ3 E:TRP65 4.1 28.6 1.0
C13 E:42R1205 4.1 32.3 1.0
CG2 E:VAL107 4.3 24.5 1.0
CD2 E:LEU6 4.4 29.6 1.0
CD2 E:LEU10 4.5 28.5 1.0
CE3 E:TRP65 4.6 29.5 1.0
C8 E:42R1205 4.6 33.9 1.0
CD2 E:LEU63 4.6 24.9 1.0
CD1 E:LEU10 4.7 32.9 1.0
CG E:LEU6 4.7 34.4 1.0

Bromine binding site 10 out of 10 in 5afj

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


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br1206

b:98.2
occ:0.62
 BR1 E:42R1206 0.0 98.2 0.6
C11 E:42R1206 1.9 0.3 1.0
C12 E:42R1206 2.9 0.5 1.0
C10 E:42R1206 2.9 0.6 1.0
CG1 A:VAL51 4.0 30.9 1.0
CB E:SER124 4.0 31.8 1.0
CG2 E:ILE94 4.0 35.4 1.0
OE1 A:GLN37 4.0 43.9 1.0
CB A:LEU36 4.1 36.3 1.0
C9 E:42R1206 4.1 0.6 1.0
C13 E:42R1206 4.2 0.2 1.0
OG E:SER124 4.4 33.5 1.0
CB A:GLN37 4.5 30.2 1.0
O E:ASN92 4.5 40.2 1.0
CG1 A:ILE165 4.6 46.8 1.0
O E:ALA93 4.6 35.8 1.0
CA E:ASN92 4.6 40.5 1.0
C E:ASN92 4.7 35.5 1.0
C8 E:42R1206 4.7 0.2 1.0
CB A:VAL51 4.7 31.7 1.0
CD1 A:LEU36 4.8 55.5 1.0
C A:LEU36 4.8 46.4 1.0
CD1 A:ILE165 4.9 47.0 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 23:12:41 2024

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