Fluorine in PDB 6ar4: Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O

The structure of Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O, PDB code: 6ar4 was solved by D.Marcotte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.63 / 1.69
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	54.311, 54.311, 77.633, 90.00, 90.00, 120.00
R / Rfree (%)	15.7 / 19

The structure of Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O (pdb code 6ar4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O, PDB code: 6ar4:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:40.8 occ:1.00 F2 A:BQA201 0.0 40.8 1.0 C23 A:BQA201 1.3 57.0 1.0 F1 A:BQA201 2.1 50.8 1.0 F A:BQA201 2.2 59.2 1.0 C22 A:BQA201 2.3 51.4 1.0 C21 A:BQA201 2.6 59.5 1.0 CG2 A:THR56 3.4 22.1 1.0 CB A:PHE53 3.7 24.1 1.0 C17 A:BQA201 3.8 63.2 1.0 C20 A:BQA201 4.0 55.5 1.0 CG A:PHE53 4.1 21.0 1.0 O A:HOH342 4.3 41.1 1.0 CD2 A:PHE53 4.3 30.1 1.0 CA A:GLY34 4.5 20.8 1.0 C16 A:BQA201 4.6 57.7 1.0 CB A:THR56 4.8 21.5 1.0 C18 A:BQA201 4.8 65.5 1.0 C19 A:BQA201 4.9 58.4 1.0 CD1 A:PHE53 4.9 31.0 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:59.2 occ:1.00 F A:BQA201 0.0 59.2 1.0 C23 A:BQA201 1.3 57.0 1.0 F1 A:BQA201 2.2 50.8 1.0 F2 A:BQA201 2.2 40.8 1.0 C22 A:BQA201 2.4 51.4 1.0 C17 A:BQA201 3.0 63.2 1.0 C15 A:BQA201 3.1 39.9 1.0 C16 A:BQA201 3.3 57.7 1.0 C21 A:BQA201 3.4 59.5 1.0 N1 A:BQA201 3.6 45.4 1.0 CD1 A:LEU32 3.8 35.7 1.0 CA A:GLY34 3.9 20.8 1.0 CD2 A:PHE53 4.1 30.1 1.0 O1 A:BQA201 4.2 28.8 1.0 C18 A:BQA201 4.4 65.5 1.0 N A:GLY34 4.5 18.5 1.0 C A:GLY34 4.5 20.1 1.0 C14 A:BQA201 4.5 36.9 1.0 CG A:PHE53 4.5 21.0 1.0 CB A:LEU32 4.6 28.6 1.0 CE2 A:PHE53 4.6 32.3 1.0 C20 A:BQA201 4.6 55.5 1.0 CG A:LEU32 4.6 32.8 1.0 C24 A:BQA201 4.7 41.1 1.0 CB A:PHE53 4.8 24.1 1.0 CG2 A:THR56 4.8 22.1 1.0 N A:ILE35 4.8 20.5 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:50.8 occ:1.00 F1 A:BQA201 0.0 50.8 1.0 C23 A:BQA201 1.3 57.0 1.0 F2 A:BQA201 2.1 40.8 1.0 F A:BQA201 2.2 59.2 1.0 C22 A:BQA201 2.3 51.4 1.0 C17 A:BQA201 3.2 63.2 1.0 C21 A:BQA201 3.3 59.5 1.0 CD1 A:LEU32 3.3 35.7 1.0 C16 A:BQA201 3.3 57.7 1.0 O A:HOH344 4.2 33.2 1.0 C18 A:BQA201 4.3 65.5 1.0 N1 A:BQA201 4.4 45.4 1.0 C20 A:BQA201 4.5 55.5 1.0 C15 A:BQA201 4.6 39.9 1.0 CG A:LEU32 4.7 32.8 1.0 C19 A:BQA201 4.9 58.4 1.0 CB A:LEU32 4.9 28.6 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:54.7 occ:1.00 F2 B:BQA201 0.0 54.7 1.0 C23 B:BQA201 1.3 48.2 1.0 F B:BQA201 2.1 48.0 1.0 F1 B:BQA201 2.2 48.4 1.0 C22 B:BQA201 2.3 48.7 1.0 C21 B:BQA201 2.6 49.9 1.0 CG2 B:THR56 3.1 26.4 1.0 CB B:PHE53 3.2 25.7 1.0 CG B:PHE53 3.5 20.2 1.0 CD2 B:PHE53 3.5 23.6 1.0 C17 B:BQA201 3.6 53.9 1.0 O B:HOH343 3.7 42.9 1.0 C20 B:BQA201 3.9 50.4 1.0 CA B:GLY34 4.2 22.1 1.0 C16 B:BQA201 4.4 48.1 1.0 CD1 B:PHE53 4.4 24.4 1.0 CB B:THR56 4.5 22.7 1.0 CE2 B:PHE53 4.5 23.6 1.0 CA B:PHE53 4.6 20.9 1.0 C18 B:BQA201 4.7 59.5 1.0 C19 B:BQA201 4.8 52.1 1.0 C B:GLY34 4.8 19.9 1.0 C15 B:BQA201 4.9 40.2 1.0 C B:PHE53 5.0 21.7 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:48.0 occ:1.00 F B:BQA201 0.0 48.0 1.0 C23 B:BQA201 1.3 48.2 1.0 F2 B:BQA201 2.1 54.7 1.0 F1 B:BQA201 2.2 48.4 1.0 C22 B:BQA201 2.3 48.7 1.0 C17 B:BQA201 2.8 53.9 1.0 C16 B:BQA201 2.9 48.1 1.0 C15 B:BQA201 3.0 40.2 1.0 N1 B:BQA201 3.4 40.3 1.0 C21 B:BQA201 3.5 49.9 1.0 CD2 B:PHE53 3.7 23.6 1.0 CD1 B:LEU32 3.8 29.0 1.0 CA B:GLY34 3.9 22.1 1.0 C18 B:BQA201 4.2 59.5 1.0 CE2 B:PHE53 4.2 23.6 1.0 O2 B:BQA201 4.3 27.2 1.0 CG B:PHE53 4.4 20.2 1.0 N B:GLY34 4.5 20.2 1.0 C B:GLY34 4.5 19.9 1.0 C14 B:BQA201 4.5 33.5 1.0 CG2 B:THR56 4.5 26.4 1.0 C24 B:BQA201 4.6 40.3 1.0 CB B:PHE53 4.6 25.7 1.0 C20 B:BQA201 4.6 50.4 1.0 CB B:LEU32 4.7 22.4 1.0 CG B:LEU32 4.8 27.4 1.0 N B:ILE35 4.8 21.4 1.0 C19 B:BQA201 4.9 52.1 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of PICK1 in Complex with the Small Molecule Inhibitor 1O within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:48.4 occ:1.00 F1 B:BQA201 0.0 48.4 1.0 C23 B:BQA201 1.3 48.2 1.0 F2 B:BQA201 2.2 54.7 1.0 F B:BQA201 2.2 48.0 1.0 C22 B:BQA201 2.3 48.7 1.0 C21 B:BQA201 3.1 49.9 1.0 C17 B:BQA201 3.3 53.9 1.0 C16 B:BQA201 3.4 48.1 1.0 CD1 B:LEU32 3.9 29.0 1.0 C20 B:BQA201 4.3 50.4 1.0 C18 B:BQA201 4.4 59.5 1.0 CG2 B:THR56 4.6 26.4 1.0 N1 B:BQA201 4.6 40.3 1.0 C15 B:BQA201 4.8 40.2 1.0 C19 B:BQA201 4.9 52.1 1.0 O B:HOH343 4.9 42.9 1.0

E.Y.S.Lin, L.F.Silvian, D.J.Marcotte, C.C.Banos, F.Jow, T.R.Chan, R.M.Arduini, F.Qian, D.P.Baker, C.Bergeron, C.A.Hession, R.L.Huganir, C.F.Borenstein, I.Enyedy, J.Zou, E.Rohde, M.Wittmann, G.Kumaravel, K.J.Rhodes, R.H.Scannevin, A.W.Dunah, K.M.Guckian. Potent Pdz-Domain PICK1 Inhibitors That Modulate Amyloid Beta-Mediated Synaptic Dysfunction. Sci Rep V. 8 13438 2018.
ISSN: ESSN 2045-2322
PubMed: 30194389
DOI: 10.1038/S41598-018-31680-3