Fluorine in PDB 7b1u: Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine, PDB code: 7b1u was solved by M.Gardonyi, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.46 / 1.59
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.418, 57.418, 159.222, 90, 90, 120
R / Rfree (%)	19.3 / 22.3

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine (pdb code 7b1u). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine, PDB code: 7b1u:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine


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 A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine within 5.0Å range: probe atom residue distance (Å) B Occ A:F205 b:39.8 occ:0.80 F A:L2K205 0.0 39.8 0.8 C A:L2K205 1.4 38.2 0.8 C10 A:L2K205 2.3 36.8 0.8 C1 A:L2K205 2.4 42.6 0.8 F1 A:L2K205 2.7 44.0 0.8 CG2 A:VAL107 3.4 24.0 1.0 C2 A:L2K205 3.6 34.3 0.8 C9 A:L2K205 3.6 30.0 0.8 CB B:ALA98 3.9 40.9 1.0 CA A:VAL107 3.9 21.1 1.0 CB A:VAL107 4.0 20.6 1.0 CG1 A:VAL107 4.0 25.5 1.0 C3 A:L2K205 4.1 37.3 0.8 OG1 A:THR110 4.1 23.5 1.0 O B:ALA98 4.2 43.3 1.0 CB A:THR110 4.3 22.2 1.0 CG2 A:THR110 4.4 21.2 1.0 CA B:ALA98 4.4 35.0 1.0 C B:ALA98 4.6 43.9 1.0 N A:VAL107 4.6 18.8 1.0 SG A:CYS126 4.7 26.4 1.0 O A:PRO106 4.9 20.3 1.0 O A:VAL107 5.0 21.2 1.0 C A:VAL107 5.0 19.7 1.0 CB A:PHE97 5.0 19.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine


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 A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine within 5.0Å range: probe atom residue distance (Å) B Occ A:F205 b:44.0 occ:0.80 F1 A:L2K205 0.0 44.0 0.8 C10 A:L2K205 1.4 36.8 0.8 C A:L2K205 2.3 38.2 0.8 C9 A:L2K205 2.4 30.0 0.8 F A:L2K205 2.7 39.8 0.8 OG1 A:THR110 2.8 23.5 1.0 N A:ALA94 3.0 20.0 1.0 C A:TYR93 3.1 22.5 1.0 CA A:ALA94 3.1 27.4 1.0 O A:TYR93 3.3 22.6 1.0 CB A:TYR93 3.5 20.6 1.0 C1 A:L2K205 3.6 42.6 0.8 C3 A:L2K205 3.6 37.3 0.8 CB A:THR110 3.8 22.2 1.0 CB A:ALA94 3.8 34.0 1.0 CA A:TYR93 3.9 20.4 1.0 O A:ALA90 3.9 25.4 1.0 O A:PRO106 4.1 20.3 1.0 CG2 A:THR110 4.1 21.2 1.0 C2 A:L2K205 4.1 34.3 0.8 C A:ALA94 4.5 26.0 1.0 C A:PRO106 4.5 22.2 1.0 CB A:PHE97 4.7 19.8 1.0 CA A:VAL107 4.7 21.1 1.0 N A:VAL107 4.8 18.8 1.0 C4 A:L2K205 4.8 36.5 0.8 N A:TYR93 4.9 21.6 1.0 CG A:TYR93 4.9 17.7 1.0 CB A:PRO106 4.9 20.5 1.0 O A:ALA94 4.9 23.1 1.0 N A:L2K205 5.0 40.5 0.8 CB B:ALA98 5.0 40.9 1.0 CG2 A:VAL107 5.0 24.0 1.0

M.Gardonyi, A.Heine, G.Klebe. Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4-Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2, 4]Triazine To Be Published.