Fluorine in PDB 8p1e: X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613.

The structure of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613., PDB code: 8p1e was solved by D.Cederfelt, P.Boronat, D.Dobritzsch, S.Hennig, E.A.Fitzgerald, I.J.P.Deesch, U.H.Danielson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.36 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	77.1, 121.08, 241.21, 90, 90, 90
R / Rfree (%)	20.8 / 24.1

The binding sites of Fluorine atom in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613. (pdb code 8p1e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613., PDB code: 8p1e:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613. within 5.0Å range: probe atom residue distance (Å) B Occ E:F301 b:70.9 occ:1.00 F2 E:WD2301 0.0 70.9 1.0 C9 E:WD2301 1.3 75.1 1.0 F1 E:WD2301 2.1 85.5 1.0 F E:WD2301 2.2 74.5 1.0 C2 E:WD2301 2.3 63.9 1.0 C1 E:WD2301 2.9 56.5 1.0 OD2 E:ASP179 3.0 64.9 1.0 CE2 E:TYR183 3.3 47.7 1.0 CD1 D:TYR204 3.3 40.2 1.0 C3 E:WD2301 3.4 59.4 1.0 CB E:ASP179 3.5 63.9 1.0 CG E:ASP179 3.6 66.5 1.0 CG D:TYR204 3.9 42.8 1.0 CB D:TYR204 3.9 40.8 1.0 CD2 E:TYR183 4.0 46.8 1.0 CE1 D:TYR204 4.1 44.2 1.0 CZ E:TYR183 4.1 42.0 1.0 OH E:TYR183 4.2 44.9 1.0 C E:WD2301 4.2 61.4 1.0 C4 E:WD2301 4.5 61.9 1.0 OD1 E:ASP179 4.7 61.0 1.0 CA E:ASP179 4.8 64.1 1.0 N E:WD2301 4.8 63.2 1.0 CD E:LYS53 5.0 53.0 1.0

Fluorine binding site 2 out of 6 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613. within 5.0Å range: probe atom residue distance (Å) B Occ E:F301 b:74.5 occ:1.00 F E:WD2301 0.0 74.5 1.0 C9 E:WD2301 1.3 75.1 1.0 F1 E:WD2301 2.2 85.5 1.0 F2 E:WD2301 2.2 70.9 1.0 C2 E:WD2301 2.4 63.9 1.0 C3 E:WD2301 2.7 59.4 1.0 CE3 E:TRP72 3.3 46.0 1.0 CZ3 E:TRP72 3.3 46.4 1.0 CD2 E:TYR183 3.6 46.8 1.0 CE2 E:TYR183 3.7 47.7 1.0 C1 E:WD2301 3.7 56.5 1.0 CG E:LYS53 3.9 46.8 1.0 CD1 D:TYR204 4.0 40.2 1.0 CE1 D:TYR204 4.0 44.2 1.0 C4 E:WD2301 4.1 61.9 1.0 CB E:LYS53 4.4 41.6 1.0 CD E:LYS53 4.4 53.0 1.0 CG E:TYR183 4.5 43.4 1.0 OD2 E:ASP179 4.5 64.9 1.0 CH2 E:TRP72 4.6 46.2 1.0 CB E:ASP179 4.6 63.9 1.0 CD2 E:TRP72 4.7 39.2 1.0 CZ E:TYR183 4.7 42.0 1.0 SD E:MET133 4.7 49.6 1.0 C E:WD2301 4.8 61.4 1.0 CG E:ASP179 4.8 66.5 1.0 O E:ASP179 4.8 64.8 1.0 CG D:TYR204 4.8 42.8 1.0 C8 E:WD2301 4.8 64.7 1.0 CE E:LYS53 4.9 55.3 1.0 CZ D:TYR204 4.9 43.1 1.0 N E:WD2301 4.9 63.2 1.0 N1 E:WD2301 5.0 63.1 1.0

Fluorine binding site 3 out of 6 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613. within 5.0Å range: probe atom residue distance (Å) B Occ E:F301 b:85.5 occ:1.00 F1 E:WD2301 0.0 85.5 1.0 C9 E:WD2301 1.3 75.1 1.0 F2 E:WD2301 2.1 70.9 1.0 F E:WD2301 2.2 74.5 1.0 C2 E:WD2301 2.4 63.9 1.0 OD2 E:ASP179 2.9 64.9 1.0 C1 E:WD2301 3.0 56.5 1.0 CE E:LYS53 3.1 55.3 1.0 CD E:LYS53 3.3 53.0 1.0 CG E:LYS53 3.3 46.8 1.0 CG E:ASP179 3.4 66.5 1.0 C3 E:WD2301 3.5 59.4 1.0 NZ E:LYS53 3.9 54.2 1.0 CB E:ASP179 4.0 63.9 1.0 OD1 E:ASP179 4.0 61.0 1.0 OE1 E:GLN74 4.1 68.5 1.0 C E:WD2301 4.3 61.4 1.0 CB E:LYS53 4.4 41.6 1.0 CE E:MET133 4.6 51.8 1.0 SD E:MET133 4.6 49.6 1.0 C4 E:WD2301 4.6 61.9 1.0 O E:ASP179 4.8 64.8 1.0 CD E:GLN74 4.8 52.6 1.0 CE2 E:TYR183 4.8 47.7 1.0 CE3 E:TRP72 4.9 46.0 1.0 N E:WD2301 5.0 63.2 1.0

Fluorine binding site 4 out of 6 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613. within 5.0Å range: probe atom residue distance (Å) B Occ J:F301 b:56.9 occ:1.00 F2 J:WD2301 0.0 56.9 1.0 C9 J:WD2301 1.3 60.6 1.0 F1 J:WD2301 2.2 65.1 1.0 F J:WD2301 2.2 59.2 1.0 C2 J:WD2301 2.3 55.7 1.0 C1 J:WD2301 2.8 50.9 1.0 CE2 J:TYR183 3.2 45.4 1.0 OD2 J:ASP179 3.3 55.7 1.0 CD1 I:TYR204 3.3 37.4 1.0 CB J:ASP179 3.3 56.8 1.0 C3 J:WD2301 3.5 49.4 1.0 CG J:ASP179 3.6 59.6 1.0 O J:HOH415 3.7 50.1 1.0 CD2 J:TYR183 3.7 44.4 1.0 CB I:TYR204 3.8 38.4 1.0 CG I:TYR204 3.9 38.9 1.0 CZ J:TYR183 4.0 43.4 1.0 C J:WD2301 4.1 54.6 1.0 CE1 I:TYR204 4.2 42.0 1.0 OH J:TYR183 4.2 38.0 1.0 C4 J:WD2301 4.6 54.2 1.0 CA J:ASP179 4.6 57.8 1.0 OD1 J:ASP179 4.7 61.1 1.0 N J:WD2301 4.9 59.1 1.0 CG J:TYR183 4.9 40.8 1.0 O J:ASP179 4.9 54.9 1.0 CA I:TYR204 4.9 40.3 1.0

Fluorine binding site 5 out of 6 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613. within 5.0Å range: probe atom residue distance (Å) B Occ J:F301 b:59.2 occ:1.00 F J:WD2301 0.0 59.2 1.0 C9 J:WD2301 1.3 60.6 1.0 F1 J:WD2301 2.2 65.1 1.0 F2 J:WD2301 2.2 56.9 1.0 C2 J:WD2301 2.4 55.7 1.0 C3 J:WD2301 2.8 49.4 1.0 CD2 J:TYR183 3.1 44.4 1.0 CZ3 J:TRP72 3.3 42.0 1.0 CE2 J:TYR183 3.4 45.4 1.0 CE3 J:TRP72 3.5 44.9 1.0 CD1 I:TYR204 3.6 37.4 1.0 C1 J:WD2301 3.7 50.9 1.0 CE1 I:TYR204 3.7 42.0 1.0 CG J:TYR183 4.0 40.8 1.0 C4 J:WD2301 4.2 54.2 1.0 CG J:LYS53 4.3 46.0 1.0 CZ J:TYR183 4.3 43.4 1.0 CH2 J:TRP72 4.5 43.8 1.0 CB J:ASP179 4.5 56.8 1.0 CG I:TYR204 4.6 38.9 1.0 CB J:LYS53 4.6 43.4 1.0 CB J:TYR183 4.6 36.2 1.0 O J:ASP179 4.7 54.9 1.0 CZ I:TYR204 4.7 42.8 1.0 CD J:LYS53 4.8 52.6 1.0 C J:WD2301 4.8 54.6 1.0 CD1 J:TYR183 4.8 43.8 1.0 CD2 J:TRP72 4.8 38.8 1.0 OD2 J:ASP179 4.9 55.7 1.0 CG J:ASP179 4.9 59.6 1.0 CE1 J:TYR183 4.9 46.7 1.0 N J:WD2301 5.0 59.1 1.0

Fluorine binding site 6 out of 6 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001613. within 5.0Å range: probe atom residue distance (Å) B Occ J:F301 b:65.1 occ:1.00 F1 J:WD2301 0.0 65.1 1.0 C9 J:WD2301 1.3 60.6 1.0 F J:WD2301 2.2 59.2 1.0 F2 J:WD2301 2.2 56.9 1.0 C2 J:WD2301 2.3 55.7 1.0 C1 J:WD2301 3.0 50.9 1.0 CG J:LYS53 3.2 46.0 1.0 CD J:LYS53 3.2 52.6 1.0 CE J:LYS53 3.3 54.4 1.0 OD2 J:ASP179 3.3 55.7 1.0 C3 J:WD2301 3.4 49.4 1.0 CG J:ASP179 3.5 59.6 1.0 CB J:ASP179 3.8 56.8 1.0 OD1 J:ASP179 4.1 61.1 1.0 NZ J:LYS53 4.1 51.0 1.0 CB J:LYS53 4.2 43.4 1.0 C J:WD2301 4.3 54.6 1.0 O J:ASP179 4.4 54.9 1.0 CD2 J:TYR183 4.6 44.4 1.0 C4 J:WD2301 4.6 54.2 1.0 CE2 J:TYR183 4.6 45.4 1.0 OE1 J:GLN74 4.6 53.1 1.0 CE3 J:TRP72 4.6 44.9 1.0 SD J:MET133 4.7 53.0 1.0 C J:ASP179 4.8 53.2 1.0 CA J:ASP179 4.9 57.8 1.0 CE J:MET133 4.9 53.1 1.0 N J:WD2301 4.9 59.1 1.0 CZ3 J:TRP72 5.0 42.0 1.0

E.A.Fitzgerald, D.Cederfelt, P.Boronat, B.Aarmo Lund, I.J.P.De Esch, U.H.Danielson. Elucidating the Regulation of Ligand Gated Ion Channels Via Biophysical Studies of Ligand-Induced Conformational Dynamics of Acetylcholine Binding Proteins To Be Published.