Bromine in PDB 5oug: Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4.

The structure of Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4., PDB code: 5oug was solved by F.Delbart, F.Gruss, C.Ulens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.72 / 2.57
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	68.673, 119.806, 84.543, 90.00, 107.29, 90.00
R / Rfree (%)	21.5 / 24

Pages:

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

Binding sites:

The binding sites of Bromine atom in the Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4. (pdb code 5oug). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 20 binding sites of Bromine where determined in the Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4., PDB code: 5oug:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 20 in the Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1104 b:0.7 occ:0.60 BR1 A:9Z01104 0.0 0.7 0.6 C10 A:9Z01104 1.9 0.0 0.6 C12 A:9Z01104 2.9 0.1 0.6 C09 A:9Z01104 2.9 0.9 0.6 O A:HOH1217 3.3 55.9 1.0 BR2 A:9Z01104 3.7 0.6 0.6 O A:ILE88 3.7 59.2 1.0 CD1 A:LEU54 3.9 53.5 1.0 N14 A:9Z01104 4.1 0.7 0.6 C08 A:9Z01104 4.1 0.2 0.6 CE A:MET56 4.2 56.7 1.0 C A:ILE88 4.7 55.8 1.0 CB A:ILE88 4.7 57.3 1.0 SD A:MET56 4.8 58.0 1.0 NZ A:LYS85 4.9 77.2 1.0

Bromine binding site 2 out of 20 in the Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1104 b:0.6 occ:0.60 BR2 A:9Z01104 0.0 0.6 0.6 C12 A:9Z01104 1.9 0.1 0.6 N14 A:9Z01104 2.8 0.7 0.6 C10 A:9Z01104 2.9 0.0 0.6 CD1 A:ILE119 3.1 65.2 1.0 BR1 A:9Z01104 3.7 0.7 0.6 CE1 A:PHE142 3.7 50.2 1.0 CD1 A:LEU54 3.7 53.5 1.0 C08 A:9Z01104 4.0 0.2 0.6 C09 A:9Z01104 4.1 0.9 0.6 CB A:LEU90 4.3 51.6 1.0 OE1 A:GLN121 4.3 59.7 1.0 CD1 A:PHE142 4.5 51.5 1.0 N A:LEU90 4.5 51.5 1.0 CG1 A:ILE119 4.6 62.6 1.0 CZ A:PHE142 4.7 52.9 1.0 CG A:LEU54 4.9 56.1 1.0 CB A:PRO97 4.9 47.6 1.0 CG A:PRO97 5.0 47.1 1.0 CA A:LEU90 5.0 52.0 1.0

Bromine binding site 3 out of 20 in the Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1105 b:0.1 occ:0.80 BR1 A:9Z01105 0.0 0.1 0.8 C10 A:9Z01105 1.9 0.2 0.8 C12 A:9Z01105 2.9 98.2 0.8 C09 A:9Z01105 2.9 96.3 0.8 CG1 A:VAL107 3.4 59.0 1.0 CB A:VAL107 3.5 59.1 1.0 CG2 A:VAL76 3.5 59.5 1.0 BR2 A:9Z01105 3.7 0.3 0.8 CG2 A:VAL107 3.7 57.9 1.0 CG2 A:VAL78 4.0 56.6 1.0 N14 A:9Z01105 4.0 86.8 0.8 C08 A:9Z01105 4.1 85.2 0.8 CD2 A:LEU63 4.1 58.8 1.0 CZ3 A:TRP65 4.2 65.3 1.0 CB A:LEU63 4.4 61.8 1.0 O A:LEU63 4.6 69.8 1.0 CG A:LEU63 4.6 59.7 1.0 CD1 A:LEU63 4.6 56.4 1.0 CD2 A:LEU83 4.9 56.9 1.0 CA A:VAL107 4.9 60.5 1.0 CB A:VAL78 4.9 53.3 1.0 CB A:VAL76 5.0 60.8 1.0

Bromine binding site 4 out of 20 in the Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1105 b:0.3 occ:0.80 BR2 A:9Z01105 0.0 0.3 0.8 C12 A:9Z01105 1.9 98.2 0.8 N14 A:9Z01105 2.8 86.8 0.8 C10 A:9Z01105 2.9 0.2 0.8 CG A:TYR7 3.6 73.9 1.0 CA A:TYR7 3.6 74.5 1.0 BR1 A:9Z01105 3.7 0.1 0.8 CD2 A:TYR7 3.7 72.0 1.0 CD1 A:TYR7 3.7 77.8 1.0 CE2 A:TYR7 4.0 72.2 1.0 N A:TYR7 4.0 76.1 1.0 C08 A:9Z01105 4.0 85.2 0.8 CE1 A:TYR7 4.0 76.1 1.0 C09 A:9Z01105 4.1 96.3 0.8 CB A:TYR7 4.1 74.6 1.0 CG2 A:VAL78 4.1 56.6 1.0 CG2 A:VAL76 4.1 59.5 1.0 CZ A:TYR7 4.2 73.7 1.0 O A:LEU6 4.2 75.8 1.0 C A:LEU6 4.2 75.4 1.0 CB A:LEU10 4.4 91.7 1.0 CD2 A:LEU10 4.4 87.3 1.0 CG A:LEU6 4.6 74.9 1.0 C A:TYR7 4.7 78.9 1.0 O A:TYR7 4.8 82.0 1.0 CB A:VAL76 4.9 60.8 1.0 CG A:LEU10 4.9 89.3 1.0

Bromine binding site 5 out of 20 in the Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br306 b:1.0 occ:0.60 BR1 B:9Z0306 0.0 1.0 0.6 C10 B:9Z0306 1.9 98.7 0.6 C12 B:9Z0306 2.9 94.5 0.6 C09 B:9Z0306 2.9 97.6 0.6 CD1 B:LEU54 3.2 57.6 1.0 BR2 B:9Z0306 3.6 0.2 0.6 O B:ILE88 3.8 57.5 1.0 N14 B:9Z0306 4.0 91.2 0.6 C08 B:9Z0306 4.1 92.7 0.6 O B:HOH424 4.1 55.0 1.0 CD1 B:ILE119 4.6 70.4 1.0 C B:ILE88 4.6 51.8 1.0 CB B:ILE88 4.7 49.4 1.0 CG B:LEU54 4.7 55.1 1.0 CG2 B:ILE88 4.7 50.8 1.0 CE1 B:PHE142 4.8 43.6 1.0 CE B:MET56 4.8 59.9 1.0 CD1 B:PHE142 4.9 43.9 1.0

Bromine binding site 6 out of 20 in the Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br306 b:0.2 occ:0.60 BR2 B:9Z0306 0.0 0.2 0.6 C12 B:9Z0306 1.9 94.5 0.6 N14 B:9Z0306 2.8 91.2 0.6 C10 B:9Z0306 2.9 98.7 0.6 CD1 B:ILE119 3.2 70.4 1.0 OE1 B:GLN121 3.3 55.6 1.0 CB B:LEU90 3.6 48.2 1.0 BR1 B:9Z0306 3.6 1.0 0.6 C08 B:9Z0306 4.0 92.7 0.6 CE1 B:PHE142 4.0 43.6 1.0 C09 B:9Z0306 4.0 97.6 0.6 CD B:GLN121 4.2 52.0 1.0 N B:LEU90 4.2 50.1 1.0 CD2 B:LEU90 4.3 49.6 1.0 CG B:GLN121 4.4 50.5 1.0 CG1 B:ILE119 4.5 65.1 1.0 CA B:LEU90 4.5 48.7 1.0 CB B:PRO97 4.5 51.2 1.0 CG B:LEU90 4.6 49.4 1.0 CG B:PRO97 4.7 51.2 1.0 CD1 B:LEU54 4.8 57.6 1.0 CZ B:PHE142 4.8 45.4 1.0 CD1 B:PHE142 4.8 43.9 1.0 CB B:GLN121 5.0 48.5 1.0

Bromine binding site 7 out of 20 in the Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br307 b:0.8 occ:0.80 BR1 B:9Z0307 0.0 0.8 0.8 C10 B:9Z0307 1.9 0.2 0.8 C12 B:9Z0307 2.9 0.8 0.8 C09 B:9Z0307 2.9 0.6 0.8 BR2 B:9Z0307 3.6 0.8 0.8 CG1 B:VAL107 3.6 54.5 1.0 CB B:VAL107 3.7 54.4 1.0 CG2 B:VAL76 3.8 61.0 1.0 CD2 B:LEU63 3.9 59.6 1.0 CG2 B:VAL107 3.9 52.9 1.0 CG2 B:VAL78 4.0 58.2 1.0 N14 B:9Z0307 4.0 0.4 0.8 C08 B:9Z0307 4.1 0.7 0.8 CB B:LEU63 4.3 60.8 1.0 CG B:LEU63 4.4 59.1 1.0 CZ3 B:TRP65 4.5 61.9 1.0 CD1 B:LEU63 4.5 57.4 1.0 CD2 B:LEU83 4.6 58.3 1.0 O B:LEU63 4.7 70.7 1.0 CB B:VAL78 4.9 55.4 1.0 CG1 B:VAL78 5.0 56.7 1.0 CD1 B:LEU10 5.0 95.6 1.0

Bromine binding site 8 out of 20 in the Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4. within 5.0Å range: probe atom residue distance (Å) B Occ B:Br307 b:0.8 occ:0.80 BR2 B:9Z0307 0.0 0.8 0.8 C12 B:9Z0307 1.9 0.8 0.8 N14 B:9Z0307 2.8 0.4 0.8 C10 B:9Z0307 2.9 0.2 0.8 CA B:TYR7 3.5 87.2 1.0 CG B:TYR7 3.6 80.5 1.0 BR1 B:9Z0307 3.6 0.8 0.8 CD2 B:TYR7 3.7 76.8 1.0 CD1 B:TYR7 3.9 80.7 1.0 N B:TYR7 4.0 88.2 1.0 C08 B:9Z0307 4.0 0.7 0.8 CB B:TYR7 4.0 84.9 1.0 CB B:LEU10 4.0 99.9 1.0 C09 B:9Z0307 4.0 0.6 0.8 O B:LEU6 4.1 86.5 1.0 CE2 B:TYR7 4.1 75.2 1.0 CD2 B:LEU10 4.2 92.4 1.0 CE1 B:TYR7 4.2 78.7 1.0 C B:LEU6 4.2 86.6 1.0 CG2 B:VAL78 4.3 58.2 1.0 CZ B:TYR7 4.4 76.9 1.0 CG2 B:VAL76 4.4 61.0 1.0 C B:TYR7 4.6 90.8 1.0 CG B:LEU10 4.6 94.4 1.0 O B:TYR7 4.6 93.7 1.0 CG B:LEU6 4.7 84.4 1.0 CD1 B:LEU10 4.9 95.6 1.0

Bromine binding site 9 out of 20 in the Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4. within 5.0Å range: probe atom residue distance (Å) B Occ C:Br304 b:0.3 occ:0.60 BR1 C:9Z0304 0.0 0.3 0.6 C10 C:9Z0304 1.9 93.2 0.6 C12 C:9Z0304 2.9 92.5 0.6 C09 C:9Z0304 2.9 91.8 0.6 CD1 C:LEU54 3.1 63.7 1.0 BR2 C:9Z0304 3.6 0.1 0.6 O C:ILE88 3.9 57.9 1.0 N14 C:9Z0304 4.0 90.3 0.6 C08 C:9Z0304 4.1 88.9 0.6 CE2 C:PHE142 4.4 43.3 1.0 CG2 C:ILE88 4.6 59.3 1.0 CD2 C:PHE142 4.6 44.7 1.0 CG C:LEU54 4.6 64.6 1.0 C C:ILE88 4.6 55.8 1.0 CD1 C:ILE119 4.7 65.0 1.0 CB C:ILE88 4.7 57.5 1.0 CE C:MET56 4.8 58.4 1.0

Bromine binding site 10 out of 20 in the Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Humanized Alpha-Achbp (Acetylcholine Binding Protein) in Complex with Lobeline and Allosteric Binder Fragment 4. within 5.0Å range: probe atom residue distance (Å) B Occ C:Br304 b:0.1 occ:0.60 BR2 C:9Z0304 0.0 0.1 0.6 C12 C:9Z0304 1.9 92.5 0.6 N14 C:9Z0304 2.8 90.3 0.6 C10 C:9Z0304 2.9 93.2 0.6 CD1 C:ILE119 3.1 65.0 1.0 OE1 C:GLN121 3.2 54.5 1.0 CB C:LEU90 3.6 52.0 1.0 BR1 C:9Z0304 3.6 0.3 0.6 CE2 C:PHE142 3.9 43.3 1.0 C08 C:9Z0304 4.0 88.9 0.6 C09 C:9Z0304 4.0 91.8 0.6 CD C:GLN121 4.1 53.2 1.0 CD2 C:LEU90 4.2 50.1 1.0 CG C:GLN121 4.3 52.8 1.0 N C:LEU90 4.4 53.5 1.0 CG1 C:ILE119 4.5 60.1 1.0 CG C:LEU90 4.5 52.7 1.0 CB C:PRO97 4.6 50.5 1.0 CA C:LEU90 4.6 52.4 1.0 CZ C:PHE142 4.7 44.4 1.0 CD1 C:LEU54 4.7 63.7 1.0 CG C:PRO97 4.8 50.0 1.0 CD2 C:PHE142 4.8 44.7 1.0 CD1 C:ILE52 4.9 68.2 1.0 CB C:GLN121 4.9 52.3 1.0

F.Delbart, M.Brams, F.Gruss, S.Noppen, S.Peigneur, S.Boland, P.Chaltin, J.Brandao-Neto, F.Von Delft, W.G.Touw, R.P.Joosten, S.Liekens, J.Tytgat, C.Ulens. An Allosteric Binding Site of the Alpha 7 Nicotinic Acetylcholine Receptor Revealed in A Humanized Acetylcholine-Binding Protein. J. Biol. Chem. V. 293 2534 2018.
ISSN: ESSN 1083-351X
PubMed: 29237730
DOI: 10.1074/JBC.M117.815316