Fluorine in PDB 6yiz: Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Triazolo-Pyridine Inverse Agonist A

The structure of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Triazolo-Pyridine Inverse Agonist A, PDB code: 6yiz 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)	60.32 / 2.16
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	109.81, 120.65, 113.19, 90, 90, 90
R / Rfree (%)	20.3 / 26

The structure of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Triazolo-Pyridine Inverse Agonist A also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Triazolo-Pyridine Inverse Agonist A (pdb code 6yiz). 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 Triazolo-Pyridine Inverse Agonist A, PDB code: 6yiz:
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 Triazolo-Pyridine Inverse Agonist A


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 Triazolo-Pyridine Inverse Agonist A within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:36.5 occ:1.00 F08 A:OT8402 0.0 36.5 1.0 C07 A:OT8402 1.4 28.1 1.0 F09 A:OT8402 2.1 29.1 1.0 F10 A:OT8402 2.3 33.6 1.0 C06 A:OT8402 2.3 24.9 1.0 HZ A:PHE221 2.5 35.0 1.0 N01 A:OT8402 2.7 29.9 1.0 HD11 A:ILE149 2.9 35.2 1.0 HD13 A:ILE149 3.1 35.2 1.0 HB2 A:ALA102 3.1 36.8 1.0 CZ A:PHE221 3.3 28.2 1.0 HG2 A:PRO129 3.3 39.9 1.0 CD1 A:ILE149 3.3 28.4 1.0 C05 A:OT8402 3.5 28.3 1.0 HB1 A:ALA102 3.5 36.8 1.0 HD12 A:ILE149 3.6 35.2 1.0 H051 A:OT8402 3.7 35.0 1.0 HG3 A:PRO238 3.7 37.1 1.0 CB A:ALA102 3.7 29.7 1.0 HD3 A:PRO238 3.8 31.4 1.0 C02 A:OT8402 4.0 25.5 1.0 HE2 A:PHE221 4.0 28.6 1.0 HE1 A:PHE221 4.0 34.2 1.0 O A:HOH517 4.1 25.3 1.0 CE2 A:PHE221 4.1 22.9 1.0 CE1 A:PHE221 4.1 27.6 1.0 HB3 A:ALA102 4.2 36.8 1.0 HG22 A:ILE236 4.2 41.3 1.0 CG A:PRO129 4.3 32.3 1.0 HA A:ALA237 4.3 32.1 1.0 O A:ILE236 4.4 30.1 1.0 CG A:PRO238 4.5 30.0 1.0 CD A:PRO238 4.5 25.2 1.0 H021 A:OT8402 4.5 31.8 1.0 HG3 A:PRO129 4.6 39.9 1.0 C04 A:OT8402 4.6 31.7 1.0 HD12 A:LEU197 4.6 52.4 1.0 HB2 A:ALA168 4.7 28.4 1.0 HB1 A:ALA168 4.7 28.4 1.0 HB2 A:PRO129 4.8 43.4 1.0 HA A:ALA102 4.8 32.3 1.0 C03 A:OT8402 4.8 36.2 1.0 HD21 A:LEU208 4.8 75.0 1.0 CG1 A:ILE149 4.8 29.1 1.0 HD13 A:LEU197 4.9 52.4 1.0 N A:PRO238 4.9 21.0 1.0 CA A:ALA102 4.9 26.0 1.0 CB A:PRO129 4.9 35.2 1.0 HG2 A:PRO238 5.0 37.1 1.0 HG12 A:ILE149 5.0 36.1 1.0 HD2 A:PRO129 5.0 34.2 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Triazolo-Pyridine Inverse Agonist A


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 Triazolo-Pyridine Inverse Agonist A within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:29.1 occ:1.00 F09 A:OT8402 0.0 29.1 1.0 C07 A:OT8402 1.3 28.1 1.0 F08 A:OT8402 2.1 36.5 1.0 F10 A:OT8402 2.2 33.6 1.0 C06 A:OT8402 2.3 24.9 1.0 H051 A:OT8402 2.4 35.0 1.0 C05 A:OT8402 2.7 28.3 1.0 HD13 A:ILE149 2.8 35.2 1.0 HB2 A:ALA168 2.8 28.4 1.0 HB1 A:ALA102 3.1 36.8 1.0 HD12 A:ILE149 3.1 35.2 1.0 CD1 A:ILE149 3.3 28.4 1.0 HB1 A:ALA168 3.4 28.4 1.0 CB A:ALA168 3.5 22.7 1.0 HD11 A:ILE149 3.5 35.2 1.0 N01 A:OT8402 3.5 29.9 1.0 HG3 A:PRO238 3.5 37.1 1.0 HB2 A:ALA102 3.7 36.8 1.0 HB3 A:ALA168 3.7 28.4 1.0 CB A:ALA102 3.8 29.7 1.0 HG21 A:ILE149 4.0 24.6 1.0 C04 A:OT8402 4.0 31.7 1.0 HA A:PRO238 4.1 22.2 1.0 HG21 A:THR265 4.1 42.4 1.0 HB3 A:ALA102 4.3 36.8 1.0 HG22 A:ILE236 4.3 41.3 1.0 HZ A:PHE221 4.4 35.0 1.0 HD3 A:PRO238 4.4 31.4 1.0 CG A:PRO238 4.4 30.0 1.0 C02 A:OT8402 4.6 25.5 1.0 N A:PRO238 4.6 21.0 1.0 CA A:PRO238 4.7 17.6 1.0 CD A:PRO238 4.7 25.2 1.0 OG1 A:THR265 4.7 22.2 1.0 C A:ALA237 4.8 22.1 1.0 CG1 A:ILE149 4.8 29.1 1.0 H111 A:OT8402 4.8 47.0 1.0 C03 A:OT8402 4.8 36.2 1.0 HG2 A:PRO129 4.8 39.9 1.0 CA A:ALA168 4.8 16.9 1.0 HG23 A:THR166 4.9 30.6 1.0 HB A:THR265 4.9 25.0 1.0 CG2 A:ILE149 4.9 19.6 1.0 HB3 A:PRO238 4.9 28.8 1.0 HA A:ALA237 4.9 32.1 1.0 O A:ALA237 4.9 29.0 1.0 HA A:ALA102 4.9 32.3 1.0 N11 A:OT8402 4.9 38.2 1.0 HA A:ALA168 4.9 21.4 1.0 CB A:PRO238 5.0 23.0 1.0 CG2 A:THR265 5.0 34.4 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Triazolo-Pyridine Inverse Agonist A


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 Triazolo-Pyridine Inverse Agonist A within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:33.6 occ:1.00 F10 A:OT8402 0.0 33.6 1.0 C07 A:OT8402 1.4 28.1 1.0 F09 A:OT8402 2.2 29.1 1.0 F08 A:OT8402 2.3 36.5 1.0 C06 A:OT8402 2.4 24.9 1.0 HB1 A:ALA168 2.7 28.4 1.0 HG22 A:ILE236 2.7 41.3 1.0 HA A:ALA237 2.9 32.1 1.0 N01 A:OT8402 3.1 29.9 1.0 C A:ALA237 3.1 22.1 1.0 HD3 A:PRO238 3.1 31.4 1.0 HB2 A:ALA168 3.3 28.4 1.0 O A:ILE236 3.3 30.1 1.0 CA A:ALA237 3.3 25.8 1.0 C05 A:OT8402 3.3 28.3 1.0 CB A:ALA168 3.4 22.7 1.0 N A:PRO238 3.4 21.0 1.0 H051 A:OT8402 3.4 35.0 1.0 O A:ALA237 3.5 29.0 1.0 N A:ALA237 3.5 29.2 1.0 C A:ILE236 3.5 35.3 1.0 HG3 A:PRO238 3.6 37.1 1.0 HZ A:PHE221 3.6 35.0 1.0 CD A:PRO238 3.7 25.2 1.0 CG2 A:ILE236 3.7 33.5 1.0 HA A:PRO238 3.8 22.2 1.0 HB3 A:ALA168 3.8 28.4 1.0 H A:ALA237 4.0 36.2 1.0 HG23 A:ILE236 4.0 41.3 1.0 HE1 A:PHE221 4.0 34.2 1.0 CG A:PRO238 4.1 30.0 1.0 CA A:PRO238 4.1 17.6 1.0 CZ A:PHE221 4.1 28.2 1.0 HG21 A:ILE236 4.1 41.3 1.0 C02 A:OT8402 4.3 25.5 1.0 O A:HOH517 4.4 25.3 1.0 CE1 A:PHE221 4.4 27.6 1.0 HB A:ILE236 4.5 36.4 1.0 CB A:ILE236 4.5 29.4 1.0 HB1 A:ALA102 4.5 36.8 1.0 HD2 A:PRO238 4.5 31.4 1.0 C04 A:OT8402 4.5 31.7 1.0 CA A:ILE236 4.6 26.3 1.0 HA A:ALA168 4.6 21.4 1.0 CA A:ALA168 4.7 16.9 1.0 HD13 A:ILE149 4.7 35.2 1.0 HB2 A:ALA102 4.7 36.8 1.0 CB A:ALA237 4.8 31.3 1.0 CB A:PRO238 4.8 23.0 1.0 HD11 A:ILE149 4.9 35.2 1.0 H A:PHE169 4.9 28.6 1.0 HG2 A:PRO238 4.9 37.1 1.0 HA A:ILE236 4.9 32.7 1.0 HD12 A:ILE149 4.9 35.2 1.0 C03 A:OT8402 5.0 36.2 1.0 H021 A:OT8402 5.0 31.8 1.0 HB1 A:ALA237 5.0 38.7 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Triazolo-Pyridine Inverse Agonist A


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 Triazolo-Pyridine Inverse Agonist A within 5.0Å range: probe atom residue distance (Å) B Occ B:F503 b:20.7 occ:1.00 F08 B:OT8503 0.0 20.7 1.0 C07 B:OT8503 1.3 21.1 1.0 F09 B:OT8503 2.1 24.0 1.0 F10 B:OT8503 2.2 35.0 1.0 C06 B:OT8503 2.3 22.6 1.0 HZ B:PHE221 2.7 33.7 1.0 N01 B:OT8503 2.7 28.6 1.0 HD11 B:ILE149 2.9 34.7 1.0 HD12 B:ILE149 3.3 34.7 1.0 HB2 B:ALA102 3.4 26.9 1.0 CD1 B:ILE149 3.4 27.9 1.0 HD13 B:ILE149 3.4 34.7 1.0 CZ B:PHE221 3.5 27.1 1.0 C05 B:OT8503 3.5 22.3 1.0 HB1 B:ALA102 3.7 26.9 1.0 HG3 B:PRO238 3.7 35.4 1.0 HD3 B:PRO238 3.7 35.2 1.0 H051 B:OT8503 3.7 27.9 1.0 HG2 B:PRO129 3.9 29.7 1.0 CB B:ALA102 4.0 21.5 1.0 HE1 B:PHE221 4.0 23.0 1.0 C02 B:OT8503 4.0 26.6 1.0 CE1 B:PHE221 4.1 18.2 1.0 HE2 B:PHE221 4.3 35.2 1.0 CE2 B:PHE221 4.3 28.4 1.0 HG22 B:ILE236 4.3 51.2 1.0 CD B:PRO238 4.4 28.4 1.0 CG B:PRO238 4.5 28.6 1.0 HB3 B:ALA102 4.5 26.9 1.0 H021 B:OT8503 4.5 33.1 1.0 HA B:ALA237 4.6 28.7 1.0 C04 B:OT8503 4.6 27.3 1.0 N B:PRO238 4.6 20.4 1.0 O B:ILE236 4.7 28.2 1.0 HD21 B:LEU208 4.7 73.5 1.0 HD12 B:LEU197 4.7 43.5 1.0 HB1 B:ALA168 4.7 31.3 1.0 HB2 B:ALA168 4.7 31.3 1.0 HA B:PRO238 4.8 28.8 1.0 CG B:PRO129 4.8 23.8 1.0 HG3 B:PRO129 4.8 29.7 1.0 C03 B:OT8503 4.8 26.7 1.0 CG1 B:ILE149 4.9 17.6 1.0 HA B:ALA102 4.9 29.9 1.0 HB B:ILE236 5.0 27.3 1.0 C B:ALA237 5.0 22.5 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Triazolo-Pyridine Inverse Agonist A


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 Triazolo-Pyridine Inverse Agonist A within 5.0Å range: probe atom residue distance (Å) B Occ B:F503 b:24.0 occ:1.00 F09 B:OT8503 0.0 24.0 1.0 C07 B:OT8503 1.3 21.1 1.0 F08 B:OT8503 2.1 20.7 1.0 F10 B:OT8503 2.2 35.0 1.0 C06 B:OT8503 2.2 22.6 1.0 H051 B:OT8503 2.3 27.9 1.0 C05 B:OT8503 2.6 22.3 1.0 HB2 B:ALA168 2.9 31.3 1.0 HD12 B:ILE149 2.9 34.7 1.0 HD13 B:ILE149 3.1 34.7 1.0 CD1 B:ILE149 3.3 27.9 1.0 HB1 B:ALA168 3.4 31.3 1.0 N01 B:OT8503 3.4 28.6 1.0 HD11 B:ILE149 3.4 34.7 1.0 HB1 B:ALA102 3.5 26.9 1.0 CB B:ALA168 3.5 25.1 1.0 HG21 B:THR265 3.7 38.0 1.0 HB3 B:ALA168 3.7 31.3 1.0 HA B:PRO238 3.9 28.8 1.0 C04 B:OT8503 4.0 27.3 1.0 HG3 B:PRO238 4.0 35.4 1.0 HB2 B:ALA102 4.1 26.9 1.0 HG22 B:ILE236 4.1 51.2 1.0 HG21 B:ILE149 4.2 21.7 1.0 CB B:ALA102 4.2 21.5 1.0 C02 B:OT8503 4.5 26.6 1.0 CG2 B:THR265 4.6 30.8 1.0 OG1 B:THR265 4.6 31.5 1.0 N B:PRO238 4.6 20.4 1.0 HD3 B:PRO238 4.6 35.2 1.0 HZ B:PHE221 4.6 33.7 1.0 CA B:PRO238 4.6 23.1 1.0 HB3 B:ALA102 4.7 26.9 1.0 H111 B:OT8503 4.7 50.7 1.0 CG1 B:ILE149 4.8 17.6 1.0 C03 B:OT8503 4.8 26.7 1.0 HG21 B:ILE236 4.8 51.2 1.0 CG B:PRO238 4.8 28.6 1.0 HB B:THR265 4.9 32.5 1.0 N11 B:OT8503 4.9 41.3 1.0 CA B:ALA168 4.9 29.5 1.0 C B:ALA237 4.9 22.5 1.0 CG2 B:ILE236 4.9 41.7 1.0 CD B:PRO238 4.9 28.4 1.0 HG23 B:THR166 4.9 35.9 1.0 HG22 B:THR265 4.9 38.0 1.0 CG2 B:ILE149 5.0 17.1 1.0 CB B:THR265 5.0 26.2 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Triazolo-Pyridine Inverse Agonist A


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 Triazolo-Pyridine Inverse Agonist A within 5.0Å range: probe atom residue distance (Å) B Occ B:F503 b:35.0 occ:1.00 F10 B:OT8503 0.0 35.0 1.0 C07 B:OT8503 1.4 21.1 1.0 F08 B:OT8503 2.2 20.7 1.0 F09 B:OT8503 2.2 24.0 1.0 C06 B:OT8503 2.5 22.6 1.0 HG22 B:ILE236 2.5 51.2 1.0 HB1 B:ALA168 2.8 31.3 1.0 N01 B:OT8503 3.2 28.6 1.0 C B:ALA237 3.3 22.5 1.0 HD3 B:PRO238 3.3 35.2 1.0 HA B:ALA237 3.3 28.7 1.0 HB2 B:ALA168 3.3 31.3 1.0 N B:PRO238 3.4 20.4 1.0 C05 B:OT8503 3.4 22.3 1.0 CG2 B:ILE236 3.5 41.7 1.0 CB B:ALA168 3.5 25.1 1.0 H051 B:OT8503 3.5 27.9 1.0 N B:ALA237 3.5 30.9 1.0 CA B:ALA237 3.6 22.9 1.0 O B:ILE236 3.6 28.2 1.0 O B:ALA237 3.6 26.9 1.0 C B:ILE236 3.6 27.3 1.0 HA B:PRO238 3.7 28.8 1.0 HG21 B:ILE236 3.7 51.2 1.0 CD B:PRO238 3.8 28.4 1.0 HG3 B:PRO238 3.9 35.4 1.0 HB B:ILE236 3.9 27.3 1.0 HB3 B:ALA168 3.9 31.3 1.0 H B:ALA237 3.9 38.2 1.0 HZ B:PHE221 3.9 33.7 1.0 CA B:PRO238 4.1 23.1 1.0 HG23 B:ILE236 4.1 51.2 1.0 CB B:ILE236 4.2 21.8 1.0 HE1 B:PHE221 4.3 23.0 1.0 CG B:PRO238 4.3 28.6 1.0 CZ B:PHE221 4.4 27.1 1.0 C02 B:OT8503 4.4 26.6 1.0 CA B:ILE236 4.5 20.5 1.0 CE1 B:PHE221 4.6 18.2 1.0 HD2 B:PRO238 4.6 35.2 1.0 C04 B:OT8503 4.6 27.3 1.0 HA B:ALA168 4.7 36.5 1.0 CA B:ALA168 4.7 29.5 1.0 HD12 B:ILE149 4.7 34.7 1.0 HB1 B:ALA102 4.8 26.9 1.0 HD11 B:ILE149 4.8 34.7 1.0 H B:PHE169 4.9 37.6 1.0 CB B:PRO238 4.9 20.4 1.0 HD13 B:ILE149 4.9 34.7 1.0 HA B:ILE236 4.9 25.8 1.0 HB2 B:ALA102 4.9 26.9 1.0

W.Blankenfeldt, S.Schmelz. Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1121 To Be Published.