Fluorine in PDB 7ndv: X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888.

The structure of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888., PDB code: 7ndv 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)	48.27 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.68, 121.27, 239.3, 90, 90, 90
R / Rfree (%)	20.5 / 23.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 27;

Binding sites:

The binding sites of Fluorine atom in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888. (pdb code 7ndv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 27 binding sites of Fluorine where determined in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888., PDB code: 7ndv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 27 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888.


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 FL001888. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:62.0 occ:1.00 F1 A:U8Q301 0.0 62.0 1.0 C1 A:U8Q301 1.3 64.5 1.0 F2 A:U8Q301 2.1 64.8 1.0 F3 A:U8Q301 2.1 65.5 1.0 C2 A:U8Q301 2.3 59.7 1.0 O B:HOH422 2.6 50.9 1.0 C12 A:U8Q301 3.2 53.9 1.0 C3 A:U8Q301 3.2 56.6 1.0 O A:HOH476 3.6 51.0 1.0 C11 A:U8Q301 4.4 56.1 1.0 C4 A:U8Q301 4.4 50.9 1.0 CD1 B:TYR183 4.6 45.3 1.0 NZ A:LYS158 4.7 54.0 1.0 C5 A:U8Q301 4.9 54.1 1.0

Fluorine binding site 2 out of 27 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888.


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 FL001888. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:64.8 occ:1.00 F2 A:U8Q301 0.0 64.8 1.0 C1 A:U8Q301 1.3 64.5 1.0 F1 A:U8Q301 2.1 62.0 1.0 F3 A:U8Q301 2.1 65.5 1.0 C2 A:U8Q301 2.4 59.7 1.0 C12 A:U8Q301 2.8 53.9 1.0 C3 A:U8Q301 3.6 56.6 1.0 C11 A:U8Q301 4.1 56.1 1.0 CG1 A:VAL202 4.2 53.8 1.0 NZ A:LYS158 4.4 54.0 1.0 C4 A:U8Q301 4.7 50.9 1.0 O B:HOH422 4.7 50.9 1.0 CB A:VAL202 4.7 51.6 1.0 O A:HOH476 4.8 51.0 1.0 C5 A:U8Q301 4.9 54.1 1.0

Fluorine binding site 3 out of 27 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888.


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 FL001888. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:65.5 occ:1.00 F3 A:U8Q301 0.0 65.5 1.0 C1 A:U8Q301 1.3 64.5 1.0 F1 A:U8Q301 2.1 62.0 1.0 F2 A:U8Q301 2.1 64.8 1.0 C2 A:U8Q301 2.4 59.7 1.0 C3 A:U8Q301 2.7 56.6 1.0 O A:HOH476 3.3 51.0 1.0 NZ A:LYS158 3.4 54.0 1.0 C12 A:U8Q301 3.6 53.9 1.0 CD A:LYS158 3.7 46.6 1.0 CG1 A:VAL202 3.9 53.8 1.0 C4 A:U8Q301 4.1 50.9 1.0 CE A:LYS158 4.2 50.6 1.0 O B:HOH422 4.4 50.9 1.0 C11 A:U8Q301 4.7 56.1 1.0 CD2 A:TYR108 4.7 41.7 1.0 CB A:TYR108 4.8 38.0 1.0 CB A:VAL202 4.9 51.6 1.0 C5 A:U8Q301 4.9 54.1 1.0

Fluorine binding site 4 out of 27 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888.


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 FL001888. within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:63.3 occ:1.00 F1 C:U8Q301 0.0 63.3 1.0 C1 C:U8Q301 1.3 62.3 1.0 F3 C:U8Q301 2.1 66.2 1.0 F2 C:U8Q301 2.1 59.1 1.0 C2 C:U8Q301 2.4 53.6 1.0 C12 C:U8Q301 2.7 49.5 1.0 NZ C:LYS158 3.0 58.9 1.0 CD C:LYS158 3.3 53.6 1.0 C3 C:U8Q301 3.6 51.3 1.0 O C:HOH464 3.7 57.9 1.0 CE C:LYS158 3.7 60.4 1.0 CG1 C:VAL202 4.0 61.4 1.0 C11 C:U8Q301 4.1 54.5 1.0 O D:HOH492 4.4 50.4 1.0 O D:HOH430 4.5 55.3 1.0 CD2 C:TYR108 4.7 43.4 1.0 CG C:LYS158 4.7 50.1 1.0 CB C:TYR108 4.7 37.1 1.0 C4 C:U8Q301 4.7 57.8 1.0 CB C:VAL202 4.9 58.0 1.0 C5 C:U8Q301 4.9 56.7 1.0 CB C:LYS158 5.0 45.1 1.0

Fluorine binding site 5 out of 27 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888.


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 FL001888. within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:59.1 occ:1.00 F2 C:U8Q301 0.0 59.1 1.0 C1 C:U8Q301 1.3 62.3 1.0 F1 C:U8Q301 2.1 63.3 1.0 F3 C:U8Q301 2.1 66.2 1.0 C2 C:U8Q301 2.3 53.6 1.0 O D:HOH492 2.7 50.4 1.0 O D:HOH430 2.9 55.3 1.0 C3 C:U8Q301 3.1 51.3 1.0 C12 C:U8Q301 3.3 49.5 1.0 NZ C:LYS158 4.1 58.9 1.0 O C:HOH464 4.2 57.9 1.0 C4 C:U8Q301 4.4 57.8 1.0 C11 C:U8Q301 4.5 54.5 1.0 CD1 D:TYR183 4.8 47.1 1.0 C5 C:U8Q301 4.9 56.7 1.0

Fluorine binding site 6 out of 27 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888.


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 FL001888. within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:66.2 occ:1.00 F3 C:U8Q301 0.0 66.2 1.0 C1 C:U8Q301 1.3 62.3 1.0 F1 C:U8Q301 2.1 63.3 1.0 F2 C:U8Q301 2.1 59.1 1.0 C2 C:U8Q301 2.4 53.6 1.0 C3 C:U8Q301 2.8 51.3 1.0 C12 C:U8Q301 3.5 49.5 1.0 NZ C:LYS158 3.8 58.9 1.0 CG1 C:VAL202 3.9 61.4 1.0 C4 C:U8Q301 4.2 57.8 1.0 O D:HOH492 4.2 50.4 1.0 CB C:VAL202 4.5 58.0 1.0 C11 C:U8Q301 4.7 54.5 1.0 C5 C:U8Q301 4.9 56.7 1.0 CD C:LYS158 5.0 53.6 1.0

Fluorine binding site 7 out of 27 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888. within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:60.9 occ:1.00 F1 D:U8Q301 0.0 60.9 1.0 C1 D:U8Q301 1.4 66.3 1.0 F3 D:U8Q301 2.1 62.9 1.0 F2 D:U8Q301 2.2 63.5 1.0 C2 D:U8Q301 2.4 60.1 1.0 C12 D:U8Q301 2.8 60.4 1.0 CE2 E:TYR183 3.2 50.0 1.0 CD2 E:TYR183 3.3 49.2 1.0 C3 D:U8Q301 3.7 57.8 1.0 CD E:LYS53 3.7 42.7 1.0 CG E:LYS53 3.7 43.2 1.0 CE E:LYS53 3.8 45.8 1.0 O E:ASP179 4.1 90.2 1.0 C11 D:U8Q301 4.2 52.4 1.0 CB E:LYS53 4.3 37.3 1.0 CZ E:TYR183 4.5 46.6 1.0 CG E:TYR183 4.7 41.2 1.0 N E:ASP179 4.7 80.5 1.0 NZ E:LYS53 4.7 48.4 1.0 C4 D:U8Q301 4.8 55.7 1.0 C E:ASP179 4.8 76.8 1.0 O D:HOH426 4.8 56.0 1.0 CE3 E:TRP72 5.0 42.4 1.0 C5 D:U8Q301 5.0 56.2 1.0 CD2 D:TYR204 5.0 40.3 1.0

Fluorine binding site 8 out of 27 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888. within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:63.5 occ:1.00 F2 D:U8Q301 0.0 63.5 1.0 C1 D:U8Q301 1.3 66.3 1.0 F3 D:U8Q301 2.1 62.9 1.0 F1 D:U8Q301 2.2 60.9 1.0 C2 D:U8Q301 2.3 60.1 1.0 C3 D:U8Q301 2.8 57.8 1.0 CE E:LYS53 3.1 45.8 1.0 C12 D:U8Q301 3.5 60.4 1.0 NZ E:LYS53 3.7 48.4 1.0 CD E:LYS53 3.8 42.7 1.0 NE2 E:GLN74 4.0 57.9 1.0 C4 D:U8Q301 4.1 55.7 1.0 CG E:LYS53 4.2 43.2 1.0 C11 D:U8Q301 4.7 52.4 1.0 CD E:GLN74 4.8 50.5 1.0 C5 D:U8Q301 4.9 56.2 1.0 CB D:CYS206 4.9 62.6 1.0

Fluorine binding site 9 out of 27 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888. within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:62.9 occ:1.00 F3 D:U8Q301 0.0 62.9 1.0 C1 D:U8Q301 1.4 66.3 1.0 F2 D:U8Q301 2.1 63.5 1.0 F1 D:U8Q301 2.1 60.9 1.0 C2 D:U8Q301 2.4 60.1 1.0 O D:HOH426 3.1 56.0 1.0 C3 D:U8Q301 3.1 57.8 1.0 C12 D:U8Q301 3.2 60.4 1.0 CE2 E:TYR183 3.5 50.0 1.0 CB D:TYR204 4.2 41.5 1.0 OH E:TYR183 4.2 43.5 1.0 CD2 E:TYR183 4.3 49.2 1.0 CZ E:TYR183 4.3 46.6 1.0 CD2 D:TYR204 4.4 40.3 1.0 C4 D:U8Q301 4.4 55.7 1.0 C11 D:U8Q301 4.4 52.4 1.0 N E:ASP179 4.5 80.5 1.0 CG D:TYR204 4.7 42.0 1.0 N D:SER205 4.7 42.7 1.0 CB D:CYS206 4.9 62.6 1.0 N D:CYS206 4.9 56.7 1.0 C5 D:U8Q301 4.9 56.2 1.0 SG D:CYS206 5.0 66.3 1.0

Fluorine binding site 10 out of 27 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001888. within 5.0Å range: probe atom residue distance (Å) B Occ E:F301 b:66.3 occ:1.00 F1 E:U8Q301 0.0 66.3 1.0 C1 E:U8Q301 1.3 66.0 1.0 F2 E:U8Q301 2.1 69.5 1.0 F3 E:U8Q301 2.1 71.6 1.0 C2 E:U8Q301 2.4 54.1 1.0 C3 E:U8Q301 3.1 52.8 1.0 CB E:CYS206 3.2 61.0 1.0 C12 E:U8Q301 3.3 51.7 1.0 NE2 A:GLN74 3.7 56.5 1.0 SG E:CYS206 3.9 67.0 1.0 CD A:GLN74 4.3 55.9 1.0 CE A:LYS53 4.3 92.3 1.0 C4 E:U8Q301 4.4 49.8 1.0 OE1 A:GLN74 4.4 54.6 1.0 CA E:CYS206 4.5 59.2 1.0 C11 E:U8Q301 4.5 47.5 1.0 C5 E:U8Q301 4.9 45.5 1.0 NZ A:LYS53 5.0 96.9 1.0

E.A.Fitzgerald, M.T.Butko, P.Boronat, D.Cederfelt, M.Abramsson, H.Ludviksdottir, J.Van Muijlwijk-Koezen, I.J.P.De Esch, D.Dobritzsch, T.Young, U.H.Danielson. Discovery of Fragments Inducing Conformational Effects in Dynamic Proteins Using A Second-Harmonic Generation Biosensor Rsc Advances V. 11 7527 2021.