Fluorine in PDB 7p4u: Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole

The structure of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole, PDB code: 7p4u 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)	60.16 / 2.74
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	120.319, 120.319, 115.201, 90, 90, 120
R / Rfree (%)	24.6 / 27.5

The structure of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole (pdb code 7p4u). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole, PDB code: 7p4u:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole


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 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:56.8 occ:1.00 F08 A:5N9401 0.0 56.8 1.0 C07 A:5N9401 1.4 54.9 1.0 F10 A:5N9401 2.2 58.3 1.0 F09 A:5N9401 2.2 60.3 1.0 C06 A:5N9401 2.4 53.6 1.0 HZ A:PHE221 2.8 66.9 1.0 HB2 A:ALA102 2.8 68.6 1.0 HD13 A:ILE149 2.8 58.4 1.0 HD11 A:ILE149 2.9 58.4 1.0 N01 A:5N9401 3.0 62.1 1.0 CD1 A:ILE149 3.2 47.1 1.0 HB1 A:ALA102 3.3 68.6 1.0 C05 A:5N9401 3.4 60.9 1.0 HG2 A:PRO129 3.5 60.4 1.0 HD12 A:ILE149 3.5 58.4 1.0 CB A:ALA102 3.5 55.6 1.0 H051 A:5N9401 3.5 75.0 1.0 CZ A:PHE221 3.6 54.2 1.0 HG3 A:PRO238 3.6 68.0 1.0 HB3 A:ALA102 4.1 68.6 1.0 C02 A:5N9401 4.2 70.3 1.0 HE1 A:PHE221 4.2 65.4 1.0 HA A:ALA102 4.3 56.1 1.0 HD3 A:PRO238 4.3 68.2 1.0 CG A:PRO129 4.3 48.8 1.0 HE2 A:PHE221 4.3 62.9 1.0 CE1 A:PHE221 4.4 53.0 1.0 HD21 A:LEU208 4.4 101.8 1.0 CE2 A:PHE221 4.4 50.8 1.0 HB2 A:ALA168 4.5 54.3 1.0 HG3 A:PRO129 4.5 60.4 1.0 CG A:PRO238 4.5 55.1 1.0 CA A:ALA102 4.5 45.2 1.0 HD12 A:LEU197 4.5 85.0 1.0 C04 A:5N9401 4.6 65.6 1.0 CG1 A:ILE149 4.7 41.6 1.0 HG12 A:ILE149 4.8 51.9 1.0 HB3 A:PRO129 4.8 59.6 1.0 HB2 A:PRO129 4.8 59.6 1.0 CD A:PRO238 4.8 55.3 1.0 H021 A:5N9401 4.8 86.2 1.0 HG22 A:ILE149 4.9 61.0 1.0 HA A:ALA237 4.9 57.7 1.0 HB1 A:ALA168 4.9 54.3 1.0 CB A:PRO129 4.9 48.2 1.0 C03 A:5N9401 4.9 66.2 1.0 N A:PRO238 4.9 48.4 1.0 HG22 A:ILE236 5.0 65.1 1.0 O A:ILE236 5.0 53.6 1.0 HA A:PRO238 5.0 54.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole


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 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:60.3 occ:1.00 F09 A:5N9401 0.0 60.3 1.0 C07 A:5N9401 1.4 54.9 1.0 F08 A:5N9401 2.2 56.8 1.0 F10 A:5N9401 2.2 58.3 1.0 C06 A:5N9401 2.4 53.6 1.0 N01 A:5N9401 2.9 62.1 1.0 HG22 A:ILE236 2.9 65.1 1.0 HB1 A:ALA168 3.0 54.3 1.0 HB2 A:ALA168 3.2 54.3 1.0 HA A:ALA237 3.3 57.7 1.0 O A:ILE236 3.4 53.6 1.0 C A:ALA237 3.5 48.8 1.0 C05 A:5N9401 3.5 60.9 1.0 CB A:ALA168 3.6 43.7 1.0 HZ A:PHE221 3.6 66.9 1.0 C A:ILE236 3.6 46.3 1.0 HD3 A:PRO238 3.6 68.2 1.0 CA A:ALA237 3.7 46.6 1.0 N A:PRO238 3.7 48.4 1.0 N A:ALA237 3.7 42.7 1.0 H051 A:5N9401 3.7 75.0 1.0 CG2 A:ILE236 3.7 52.7 1.0 HG3 A:PRO238 3.8 68.0 1.0 O A:ALA237 3.8 50.1 1.0 HG21 A:ILE236 3.8 65.1 1.0 HE1 A:PHE221 3.8 65.4 1.0 HA A:PRO238 4.0 54.1 1.0 HB A:ILE236 4.0 51.1 1.0 CD A:PRO238 4.1 55.3 1.0 CZ A:PHE221 4.1 54.2 1.0 C02 A:5N9401 4.1 70.3 1.0 H A:ALA237 4.1 53.2 1.0 HB3 A:ALA168 4.2 54.3 1.0 CE1 A:PHE221 4.2 53.0 1.0 CB A:ILE236 4.3 41.0 1.0 CA A:PRO238 4.4 43.5 1.0 CG A:PRO238 4.4 55.1 1.0 HA A:ALA168 4.5 54.8 1.0 HG23 A:ILE236 4.5 65.1 1.0 CA A:ILE236 4.6 44.5 1.0 C04 A:5N9401 4.6 65.6 1.0 H021 A:5N9401 4.7 86.2 1.0 CA A:ALA168 4.7 44.1 1.0 HB2 A:ALA102 4.7 68.6 1.0 HD13 A:ILE149 4.8 58.4 1.0 H A:PHE169 4.8 58.7 1.0 HB1 A:ALA102 4.8 68.6 1.0 O A:HOH505 4.8 55.2 1.0 C03 A:5N9401 4.9 66.2 1.0 HD11 A:ILE149 4.9 58.4 1.0 CB A:PRO238 4.9 54.9 1.0 HD2 A:PRO238 5.0 68.2 1.0 HA A:ILE236 5.0 55.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole


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 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:58.3 occ:1.00 F10 A:5N9401 0.0 58.3 1.0 C07 A:5N9401 1.4 54.9 1.0 F08 A:5N9401 2.2 56.8 1.0 F09 A:5N9401 2.2 60.3 1.0 H051 A:5N9401 2.3 75.0 1.0 C06 A:5N9401 2.4 53.6 1.0 HB2 A:ALA168 2.4 54.3 1.0 C05 A:5N9401 2.7 60.9 1.0 HD13 A:ILE149 3.2 58.4 1.0 CB A:ALA168 3.2 43.7 1.0 HB1 A:ALA168 3.3 54.3 1.0 HD12 A:ILE149 3.5 58.4 1.0 HG1 A:THR265 3.5 75.7 1.0 N01 A:5N9401 3.6 62.1 1.0 HB3 A:ALA168 3.6 54.3 1.0 HB1 A:ALA102 3.6 68.6 1.0 CD1 A:ILE149 3.7 47.1 1.0 HD11 A:ILE149 3.9 58.4 1.0 C04 A:5N9401 4.1 65.6 1.0 HB2 A:ALA102 4.1 68.6 1.0 HA A:PRO238 4.1 54.1 1.0 HG3 A:PRO238 4.3 68.0 1.0 HG21 A:THR265 4.3 81.5 1.0 HG22 A:ILE236 4.3 65.1 1.0 CB A:ALA102 4.3 55.6 1.0 OG1 A:THR265 4.3 61.5 1.0 HG23 A:THR166 4.4 88.9 1.0 HG22 A:ILE149 4.4 61.0 1.0 HB A:THR265 4.4 75.6 1.0 CA A:ALA168 4.4 44.1 1.0 HA A:ALA168 4.4 54.8 1.0 HG21 A:THR166 4.7 88.9 1.0 C02 A:5N9401 4.7 70.3 1.0 HG21 A:ILE236 4.7 65.1 1.0 HZ A:PHE221 4.8 66.9 1.0 O A:LYS167 4.8 60.1 1.0 H111 A:5N9401 4.8 92.1 1.0 CB A:THR265 4.8 61.5 1.0 N A:PRO238 4.8 48.4 1.0 CA A:PRO238 4.9 43.5 1.0 HB3 A:ALA102 4.9 68.6 1.0 C03 A:5N9401 4.9 66.2 1.0 N A:ALA168 4.9 50.5 1.0 C A:ALA237 4.9 48.8 1.0 O A:ALA237 4.9 50.1 1.0 HB3 A:PRO238 4.9 67.8 1.0 N11 A:5N9401 4.9 75.2 1.0 CG2 A:ILE236 5.0 52.7 1.0 CG2 A:THR166 5.0 72.5 1.0 CG2 A:THR265 5.0 66.4 1.0

W.Blankenfeldt, S.Schmelz. Divergent Synthesis and Biological Evaluation of 2-(Trifluoromethyl)Pyridines As Virulence-Attenuating Inverse Agonists Targeting Pqsr To Be Published.