Fluorine in PDB 8fbv: Compound 7 Bound to Procaspase-6

All present enzymatic activity of Compound 7 Bound to Procaspase-6:
3.4.22.59;

The structure of Compound 7 Bound to Procaspase-6, PDB code: 8fbv was solved by P.Fan, Y.Zhao, A.R.Renslo, M.R.Arkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.42 / 2.86
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	101.57, 101.57, 321.26, 90, 90, 120
R / Rfree (%)	18.9 / 22.1

The binding sites of Fluorine atom in the Compound 7 Bound to Procaspase-6 (pdb code 8fbv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Compound 7 Bound to Procaspase-6, PDB code: 8fbv:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Compound 7 Bound to Procaspase-6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Compound 7 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:27.4 occ:0.50 F B:XOW301 0.0 27.4 0.5 C11 B:XOW301 1.3 29.3 0.5 C12 B:XOW301 2.4 29.2 0.5 C10 B:XOW301 2.4 30.0 0.5 O B:SER196 3.2 40.7 1.0 C B:SER196 3.3 37.4 1.0 CA B:SER196 3.5 36.5 1.0 C13 B:XOW301 3.6 30.1 0.5 C9 B:XOW301 3.6 30.7 0.5 N B:SER196 3.7 36.1 1.0 C B:ALA195 3.8 35.0 1.0 O B:ALA195 3.8 35.8 1.0 N B:VAL197 4.1 35.8 1.0 C8 B:XOW301 4.1 32.2 0.5 O B:HOH417 4.2 7.1 1.0 O B:VAL197 4.2 33.1 1.0 CA B:GLU214 4.3 43.5 1.0 C B:VAL197 4.4 31.7 1.0 O B:HOH404 4.4 15.3 1.0 CB B:ALA195 4.4 34.8 1.0 CG B:GLU214 4.5 53.0 1.0 CB B:GLU214 4.5 50.5 1.0 CD1 B:TYR198 4.6 27.4 1.0 O B:XOW301 4.7 28.2 0.5 CA B:ALA195 4.8 35.5 1.0 N B:TYR198 4.8 28.6 1.0 CA B:VAL197 4.9 33.5 1.0 CE1 B:TYR198 4.9 28.0 1.0 CB B:SER196 5.0 37.0 1.0 N B:GLU214 5.0 39.6 1.0

Fluorine binding site 2 out of 4 in the Compound 7 Bound to Procaspase-6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Compound 7 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:25.3 occ:0.50 F B:XOW301 0.0 25.3 0.5 C11 B:XOW301 1.3 27.5 0.5 C12 B:XOW301 2.4 28.0 0.5 C10 B:XOW301 2.4 28.5 0.5 C A:SER196 3.5 27.2 1.0 O A:SER196 3.5 26.8 1.0 C13 B:XOW301 3.6 29.3 0.5 C9 B:XOW301 3.6 29.5 0.5 N A:SER196 3.7 29.2 1.0 CA A:SER196 3.8 28.3 1.0 O A:VAL197 3.8 27.4 1.0 CA A:GLU214 3.9 46.6 1.0 C A:ALA195 3.9 28.5 1.0 O A:ALA195 4.0 28.4 1.0 N A:VAL197 4.0 26.9 1.0 C8 B:XOW301 4.1 31.3 0.5 O A:HOH313 4.1 8.7 1.0 CB A:GLU214 4.1 52.8 1.0 CB A:ALA195 4.2 29.6 1.0 C A:VAL197 4.2 26.7 1.0 CG A:GLU214 4.3 55.5 1.0 N A:GLU214 4.4 42.1 1.0 CA A:ALA195 4.6 29.7 1.0 N A:TYR198 4.7 25.1 1.0 O B:XOW301 4.8 28.4 0.5 CA A:VAL197 4.8 27.1 1.0 CD1 A:TYR198 4.8 22.7 1.0 CA A:TYR198 5.0 24.6 1.0

Fluorine binding site 3 out of 4 in the Compound 7 Bound to Procaspase-6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Compound 7 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:20.9 occ:0.50 F D:XOW301 0.0 20.9 0.5 C11 D:XOW301 1.3 22.2 0.5 C10 D:XOW301 2.3 22.7 0.5 C12 D:XOW301 2.3 22.8 0.5 O D:VAL197 3.4 29.8 1.0 N D:SER196 3.5 37.4 1.0 C D:SER196 3.5 34.1 1.0 C9 D:XOW301 3.6 24.0 0.5 C13 D:XOW301 3.6 23.6 0.5 C D:ALA195 3.6 39.3 1.0 CB D:ALA195 3.6 37.1 1.0 CA D:GLU214 3.7 34.6 1.0 CA D:SER196 3.8 36.4 1.0 O D:SER196 3.8 35.8 1.0 N D:VAL197 3.8 29.9 1.0 C D:VAL197 3.9 29.3 1.0 N D:GLU214 4.0 31.2 1.0 O D:ALA195 4.0 41.1 1.0 C8 D:XOW301 4.1 25.0 0.5 CA D:ALA195 4.2 38.9 1.0 CB D:GLU214 4.4 37.6 1.0 C D:ALA213 4.5 28.4 1.0 CA D:VAL197 4.5 29.3 1.0 N D:TYR198 4.6 27.1 1.0 O D:HOH404 4.7 15.7 1.0 O D:ALA213 4.7 28.0 1.0 O D:XOW301 4.7 22.5 0.5 CG D:GLU214 4.8 40.0 1.0 CA D:TYR198 4.9 27.7 1.0 C D:GLU214 5.0 34.7 1.0

Fluorine binding site 4 out of 4 in the Compound 7 Bound to Procaspase-6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Compound 7 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:20.6 occ:0.50 F D:XOW301 0.0 20.6 0.5 C11 D:XOW301 1.3 21.8 0.5 C10 D:XOW301 2.3 22.4 0.5 C12 D:XOW301 2.4 22.2 0.5 O C:VAL197 3.4 28.8 1.0 C C:SER196 3.5 31.6 1.0 N C:SER196 3.5 36.2 1.0 C9 D:XOW301 3.6 23.7 0.5 C13 D:XOW301 3.6 23.1 0.5 C C:ALA195 3.7 38.2 1.0 O C:SER196 3.7 32.0 1.0 CB C:ALA195 3.7 37.1 1.0 CA C:GLU214 3.7 31.6 1.0 CA C:SER196 3.7 35.0 1.0 N C:VAL197 3.8 28.0 1.0 C C:VAL197 3.9 28.5 1.0 O C:ALA195 4.0 39.4 1.0 N C:GLU214 4.0 29.8 1.0 C8 D:XOW301 4.1 24.6 0.5 CA C:ALA195 4.3 37.7 1.0 CB C:GLU214 4.3 34.0 1.0 O C:HOH306 4.4 11.6 1.0 CA C:VAL197 4.5 27.9 1.0 N C:TYR198 4.6 28.0 1.0 C C:ALA213 4.6 27.5 1.0 CG C:GLU214 4.7 35.5 1.0 O D:XOW301 4.8 22.3 0.5 O C:ALA213 4.8 25.2 1.0 CA C:TYR198 4.9 29.4 1.0 CD1 C:TYR198 5.0 28.8 1.0 C C:GLU214 5.0 30.9 1.0

P.Fan, Y.Zhao, A.R.Renslo, M.R.Arkin. A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions To Be Published.