Fluorine in PDB 7qa0: Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456

The structure of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456, PDB code: 7qa0 was solved by S.Schmelz, W.Blankenfeldt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.57 / 2.67
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	109.131, 119.824, 114.033, 90, 90, 90
R / Rfree (%)	23.6 / 28.1

The structure of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456 (pdb code 7qa0). 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 Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456, PDB code: 7qa0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456


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 Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:28.4 occ:1.00 F08 A:9ZL401 0.0 28.4 1.0 C07 A:9ZL401 1.4 48.1 1.0 F09 A:9ZL401 2.2 57.4 1.0 F10 A:9ZL401 2.2 43.1 1.0 C06 A:9ZL401 2.3 26.7 1.0 HB2 A:ALA102 2.6 49.4 1.0 HD11 A:ILE149 2.9 35.8 1.0 H051 A:9ZL401 2.9 49.1 1.0 HB1 A:ALA102 2.9 49.4 1.0 C05 A:9ZL401 3.0 38.2 1.0 HD12 A:ILE149 3.1 35.8 1.0 CB A:ALA102 3.2 38.5 1.0 HG3 A:PRO238 3.2 58.9 1.0 HD13 A:ILE149 3.2 35.8 1.0 CD1 A:ILE149 3.2 27.1 1.0 N01 A:9ZL401 3.3 34.8 1.0 HZ A:PHE221 3.5 40.0 1.0 HB3 A:ALA102 3.6 49.4 1.0 HB2 A:ALA168 3.8 54.0 1.0 HG2 A:PRO129 4.1 36.5 1.0 CG A:PRO238 4.1 46.4 1.0 C04 A:9ZL401 4.3 48.2 1.0 CZ A:PHE221 4.3 30.6 1.0 HB1 A:ALA168 4.3 54.0 1.0 HA A:PRO238 4.4 37.0 1.0 HA A:ALA102 4.4 54.2 1.0 HB3 A:PRO238 4.4 44.4 1.0 C02 A:9ZL401 4.4 43.5 1.0 CA A:ALA102 4.5 42.5 1.0 CB A:ALA168 4.5 42.3 1.0 HD3 A:PRO238 4.5 47.0 1.0 N A:PRO238 4.7 29.4 1.0 CB A:PRO238 4.7 34.3 1.0 HG2 A:PRO238 4.7 58.9 1.0 HE2 A:PHE221 4.7 47.4 1.0 CD A:PRO238 4.7 36.5 1.0 CG1 A:ILE149 4.8 26.2 1.0 HG1 A:THR265 4.8 48.9 1.0 C03 A:9ZL401 4.8 59.5 1.0 CA A:PRO238 4.8 28.1 1.0 HG21 A:ILE149 4.9 29.9 1.0 HB3 A:ALA168 4.9 54.0 1.0 CE2 A:PHE221 4.9 36.8 1.0 CG A:PRO129 5.0 27.7 1.0 HG3 A:PRO129 5.0 36.5 1.0 HA A:ALA237 5.0 31.0 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456


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 Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:57.4 occ:1.00 F09 A:9ZL401 0.0 57.4 1.0 C07 A:9ZL401 1.4 48.1 1.0 F10 A:9ZL401 2.2 43.1 1.0 F08 A:9ZL401 2.2 28.4 1.0 C06 A:9ZL401 2.4 26.7 1.0 HB1 A:ALA168 2.4 54.0 1.0 HB2 A:ALA168 2.6 54.0 1.0 H051 A:9ZL401 2.8 49.1 1.0 CB A:ALA168 2.9 42.3 1.0 C05 A:9ZL401 3.0 38.2 1.0 HG22 A:ILE236 3.2 49.4 1.0 C A:ALA237 3.3 34.0 1.0 N01 A:9ZL401 3.4 34.8 1.0 HA A:PRO238 3.4 37.0 1.0 N A:PRO238 3.4 29.4 1.0 HG3 A:PRO238 3.5 58.9 1.0 O A:ALA237 3.5 33.5 1.0 HA A:ALA237 3.5 31.0 1.0 HB3 A:ALA168 3.5 54.0 1.0 O A:ILE236 3.7 49.5 1.0 CA A:ALA237 3.8 23.1 1.0 N A:ALA237 3.9 27.2 1.0 HD3 A:PRO238 3.9 47.0 1.0 CA A:PRO238 3.9 28.1 1.0 C A:ILE236 4.0 35.4 1.0 HA A:ALA168 4.0 41.8 1.0 CD A:PRO238 4.1 36.5 1.0 CG A:PRO238 4.1 46.4 1.0 HZ A:PHE221 4.1 40.0 1.0 CA A:ALA168 4.1 32.1 1.0 CG2 A:ILE236 4.1 38.5 1.0 C04 A:9ZL401 4.3 48.2 1.0 H A:ALA237 4.3 35.9 1.0 HG21 A:ILE236 4.4 49.4 1.0 HB2 A:ALA102 4.4 49.4 1.0 HB A:ILE236 4.5 40.3 1.0 CB A:PRO238 4.5 34.3 1.0 HB1 A:ALA102 4.5 49.4 1.0 HB3 A:PRO238 4.5 44.4 1.0 H A:PHE169 4.5 40.8 1.0 C02 A:9ZL401 4.5 43.5 1.0 HE1 A:PHE221 4.6 25.8 1.0 CZ A:PHE221 4.7 30.6 1.0 CB A:ILE236 4.8 30.9 1.0 HG23 A:ILE236 4.8 49.4 1.0 C03 A:9ZL401 4.9 59.5 1.0 CE1 A:PHE221 4.9 18.8 1.0 CA A:ILE236 4.9 34.1 1.0 CB A:ALA102 4.9 38.5 1.0 HD12 A:ILE149 5.0 35.8 1.0 HD11 A:ILE149 5.0 35.8 1.0 HG2 A:PRO238 5.0 58.9 1.0 N A:PHE169 5.0 31.3 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456


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 Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:43.1 occ:1.00 F10 A:9ZL401 0.0 43.1 1.0 C07 A:9ZL401 1.4 48.1 1.0 F09 A:9ZL401 2.2 57.4 1.0 HZ A:PHE221 2.2 40.0 1.0 F08 A:9ZL401 2.2 28.4 1.0 C06 A:9ZL401 2.3 26.7 1.0 N01 A:9ZL401 2.6 34.8 1.0 CZ A:PHE221 3.0 30.6 1.0 HE1 A:PHE221 3.0 25.8 1.0 O A:ILE236 3.2 49.5 1.0 CE1 A:PHE221 3.3 18.8 1.0 HA A:ALA237 3.5 31.0 1.0 HG3 A:PRO238 3.5 58.9 1.0 HD3 A:PRO238 3.6 47.0 1.0 C05 A:9ZL401 3.7 38.2 1.0 C02 A:9ZL401 3.9 43.5 1.0 HB2 A:ALA102 4.0 49.4 1.0 H051 A:9ZL401 4.0 49.1 1.0 C A:ILE236 4.0 35.4 1.0 CE2 A:PHE221 4.1 36.8 1.0 CA A:ALA237 4.2 23.1 1.0 CD A:PRO238 4.2 36.5 1.0 HG22 A:ILE236 4.2 49.4 1.0 CG A:PRO238 4.3 46.4 1.0 HB A:ILE236 4.3 40.3 1.0 N A:PRO238 4.3 29.4 1.0 HE2 A:PHE221 4.3 47.4 1.0 HD11 A:ILE149 4.3 35.8 1.0 C A:ALA237 4.3 34.0 1.0 H021 A:9ZL401 4.4 55.4 1.0 N A:ALA237 4.4 27.2 1.0 HB1 A:ALA168 4.5 54.0 1.0 HG2 A:PRO129 4.5 36.5 1.0 HD22 A:LEU197 4.6 48.7 1.0 CD1 A:PHE221 4.7 42.0 1.0 C04 A:9ZL401 4.8 48.2 1.0 HB1 A:ALA102 4.8 49.4 1.0 HB2 A:ALA168 4.8 54.0 1.0 CB A:ALA102 4.8 38.5 1.0 C03 A:9ZL401 4.8 59.5 1.0 HG2 A:PRO238 4.8 58.9 1.0 CB A:ILE236 4.9 30.9 1.0 CG2 A:ILE236 5.0 38.5 1.0 HA A:PRO238 5.0 37.0 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456


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 Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:35.9 occ:1.00 F08 B:9ZL401 0.0 35.9 1.0 C07 B:9ZL401 1.4 37.1 1.0 F10 B:9ZL401 2.2 38.9 1.0 F09 B:9ZL401 2.2 75.6 1.0 C06 B:9ZL401 2.4 38.8 1.0 H051 B:9ZL401 2.7 93.5 1.0 C05 B:9ZL401 2.9 75.2 1.0 HB2 B:ALA102 3.3 55.1 1.0 N01 B:9ZL401 3.4 44.3 1.0 HB1 B:ALA102 3.5 55.1 1.0 HZ B:PHE221 3.6 61.9 1.0 HG12 B:ILE149 3.7 54.2 1.0 HD13 B:ILE149 3.7 76.9 1.0 HG3 B:PRO238 3.7 55.9 1.0 CB B:ALA102 3.8 43.2 1.0 HD11 B:ILE149 4.0 76.9 1.0 HB2 B:ALA168 4.1 60.5 1.0 HB3 B:ALA102 4.1 55.1 1.0 CD1 B:ILE149 4.2 61.4 1.0 C04 B:9ZL401 4.2 71.9 1.0 HG2 B:PRO129 4.3 39.2 1.0 CZ B:PHE221 4.4 48.9 1.0 HG1 B:THR265 4.4 68.6 1.0 CG1 B:ILE149 4.5 42.5 1.0 HG21 B:ILE149 4.5 41.6 1.0 C02 B:9ZL401 4.5 46.5 1.0 HG21 B:THR265 4.5 78.5 1.0 HB1 B:ALA168 4.7 60.5 1.0 CG B:PRO238 4.7 43.9 1.0 HG3 B:PRO129 4.7 39.2 1.0 HD3 B:PRO238 4.8 48.8 1.0 CB B:ALA168 4.8 47.8 1.0 HD11 B:LEU208 4.8 107.6 1.0 C03 B:9ZL401 4.9 66.9 1.0 HE2 B:PHE221 4.9 32.9 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456


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 Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:75.6 occ:1.00 F09 B:9ZL401 0.0 75.6 1.0 C07 B:9ZL401 1.4 37.1 1.0 F10 B:9ZL401 2.2 38.9 1.0 F08 B:9ZL401 2.2 35.9 1.0 C06 B:9ZL401 2.4 38.8 1.0 HB2 B:ALA168 2.6 60.5 1.0 HB1 B:ALA168 2.6 60.5 1.0 CB B:ALA168 3.0 47.8 1.0 H051 B:9ZL401 3.0 93.5 1.0 C05 B:9ZL401 3.0 75.2 1.0 HG22 B:ILE236 3.1 65.5 1.0 N01 B:9ZL401 3.3 44.3 1.0 HB3 B:ALA168 3.4 60.5 1.0 HG3 B:PRO238 3.7 55.9 1.0 HG21 B:ILE236 3.8 65.5 1.0 CG2 B:ILE236 3.9 51.9 1.0 HB B:ILE236 4.0 40.2 1.0 O B:ALA237 4.0 62.6 1.0 HD3 B:PRO238 4.1 48.8 1.0 C B:ALA237 4.1 52.1 1.0 HA B:PRO238 4.2 68.5 1.0 O B:ILE236 4.2 49.9 1.0 HZ B:PHE221 4.3 61.9 1.0 HA B:ALA168 4.3 71.6 1.0 CA B:ALA168 4.3 57.0 1.0 C04 B:9ZL401 4.3 71.9 1.0 N B:PRO238 4.3 37.6 1.0 C B:ILE236 4.4 42.2 1.0 HA B:ALA237 4.4 50.5 1.0 C02 B:9ZL401 4.4 46.5 1.0 CB B:ILE236 4.5 33.2 1.0 N B:ALA237 4.5 43.1 1.0 HE2 B:PHE221 4.5 32.9 1.0 CG B:PRO238 4.5 43.9 1.0 CD B:PRO238 4.5 38.0 1.0 CA B:ALA237 4.6 39.4 1.0 HG23 B:ILE236 4.7 65.5 1.0 CA B:PRO238 4.7 54.4 1.0 HG21 B:THR265 4.8 78.5 1.0 H B:ALA237 4.8 54.9 1.0 HB1 B:ALA102 4.9 55.1 1.0 CZ B:PHE221 4.9 48.9 1.0 C03 B:9ZL401 4.9 66.9 1.0 HB2 B:ALA102 4.9 55.1 1.0 H B:PHE169 5.0 53.4 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456


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 Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:38.9 occ:1.00 F10 B:9ZL401 0.0 38.9 1.0 C07 B:9ZL401 1.4 37.1 1.0 F09 B:9ZL401 2.2 75.6 1.0 F08 B:9ZL401 2.2 35.9 1.0 HZ B:PHE221 2.3 61.9 1.0 C06 B:9ZL401 2.4 38.8 1.0 N01 B:9ZL401 2.6 44.3 1.0 HE2 B:PHE221 2.9 32.9 1.0 CZ B:PHE221 3.0 48.9 1.0 CE2 B:PHE221 3.3 32.0 1.0 O B:ILE236 3.5 49.9 1.0 HD3 B:PRO238 3.6 48.8 1.0 C05 B:9ZL401 3.7 75.2 1.0 HG3 B:PRO238 3.8 55.9 1.0 HB B:ILE236 3.9 40.2 1.0 C02 B:9ZL401 4.0 46.5 1.0 H051 B:9ZL401 4.0 93.5 1.0 HA B:ALA237 4.1 50.5 1.0 HD13 B:LEU197 4.2 65.3 1.0 C B:ILE236 4.3 42.2 1.0 HG22 B:ILE236 4.3 65.5 1.0 CE1 B:PHE221 4.3 37.2 1.0 HB2 B:ALA102 4.3 55.1 1.0 HD11 B:LEU197 4.3 65.3 1.0 CD B:PRO238 4.4 38.0 1.0 H021 B:9ZL401 4.4 59.1 1.0 HD12 B:LEU197 4.5 65.3 1.0 HG2 B:PRO129 4.5 39.2 1.0 CG B:PRO238 4.5 43.9 1.0 HE1 B:PHE221 4.5 47.8 1.0 CD1 B:LEU197 4.6 51.7 1.0 HB1 B:ALA168 4.6 60.5 1.0 CB B:ILE236 4.7 33.2 1.0 CD2 B:PHE221 4.7 31.9 1.0 CA B:ALA237 4.7 39.4 1.0 HD11 B:LEU208 4.7 107.6 1.0 HB2 B:ALA168 4.7 60.5 1.0 C04 B:9ZL401 4.8 71.9 1.0 N B:ALA237 4.8 43.1 1.0 CG2 B:ILE236 4.8 51.9 1.0 C B:ALA237 4.8 52.1 1.0 HG21 B:ILE236 4.8 65.5 1.0 N B:PRO238 4.8 37.6 1.0 C03 B:9ZL401 4.9 66.9 1.0 HG2 B:PRO238 4.9 55.9 1.0 HD12 B:LEU208 4.9 107.6 1.0 HB1 B:ALA102 5.0 55.1 1.0

W.Blankenfeldt, S.Schmelz. Divergent Synthesis and Biological Evaluation of Inverse Agonists Targeting Pqsr To Be Published.