Fluorine in PDB 8f98: Compound 8 Bound to Procaspase-6

All present enzymatic activity of Compound 8 Bound to Procaspase-6:
3.4.22.59;

The structure of Compound 8 Bound to Procaspase-6, PDB code: 8f98 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)	48.56 / 2.70
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	101.762, 101.762, 321.897, 90, 90, 120
R / Rfree (%)	19.2 / 23.5

The binding sites of Fluorine atom in the Compound 8 Bound to Procaspase-6 (pdb code 8f98). 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 8 Bound to Procaspase-6, PDB code: 8f98:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Compound 8 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 8 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:56.4 occ:0.50 F A:XML301 0.0 56.4 0.5 C11 A:XML301 1.4 57.4 0.5 C12 A:XML301 2.4 54.2 0.5 C10 A:XML301 2.5 57.8 0.5 C A:SER196 3.5 68.2 1.0 O A:SER196 3.6 70.2 1.0 C13 A:XML301 3.7 57.1 0.5 CA A:SER196 3.7 68.4 1.0 C9 A:XML301 3.7 59.7 0.5 N A:SER196 3.8 66.8 1.0 N A:VAL197 4.0 63.8 1.0 C A:ALA195 4.0 63.8 1.0 O A:HOH410 4.0 71.4 1.0 O A:HOH422 4.0 63.1 1.0 O A:ALA195 4.0 67.4 1.0 CA A:GLU214 4.1 73.9 1.0 C8 A:XML301 4.2 61.3 0.5 CB A:GLU214 4.2 82.3 1.0 O A:VAL197 4.2 72.3 1.0 C A:VAL197 4.3 66.6 1.0 CB A:ALA195 4.5 69.7 1.0 CD1 A:TYR198 4.6 69.1 1.0 N A:TYR198 4.6 63.6 1.0 CG A:GLU214 4.7 85.3 1.0 N A:GLU214 4.7 75.1 1.0 O A:XML301 4.7 51.0 0.5 CA A:VAL197 4.8 62.2 1.0 CA A:ALA195 4.9 66.1 1.0 CE1 A:TYR198 4.9 64.1 1.0 CA A:TYR198 5.0 62.4 1.0

Fluorine binding site 2 out of 4 in the Compound 8 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 8 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:52.8 occ:0.50 F A:XML301 0.0 52.8 0.5 C11 A:XML301 1.4 55.6 0.5 C12 A:XML301 2.4 52.9 0.5 C10 A:XML301 2.4 53.8 0.5 C B:SER196 3.5 66.1 1.0 C13 A:XML301 3.7 52.8 0.5 CA B:SER196 3.7 69.5 1.0 N B:SER196 3.7 67.0 1.0 C9 A:XML301 3.7 52.4 0.5 O B:SER196 3.7 71.5 1.0 C B:ALA195 3.8 64.2 1.0 O B:HOH312 3.9 64.9 1.0 CA B:GLU214 3.9 75.0 1.0 O B:ALA195 4.0 69.6 1.0 N B:VAL197 4.0 60.6 1.0 O B:HOH319 4.0 58.5 1.0 CB B:GLU214 4.1 82.4 1.0 C8 A:XML301 4.2 58.2 0.5 O B:VAL197 4.2 68.7 1.0 CB B:ALA195 4.3 69.3 1.0 C B:VAL197 4.4 61.5 1.0 N B:GLU214 4.5 74.8 1.0 CG B:GLU214 4.6 84.1 1.0 CA B:ALA195 4.7 63.6 1.0 O A:XML301 4.7 46.8 0.5 N B:TYR198 4.7 60.4 1.0 CD1 B:TYR198 4.7 67.7 1.0 CA B:VAL197 4.8 60.3 1.0

Fluorine binding site 3 out of 4 in the Compound 8 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 8 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:47.9 occ:0.50 F C:XML301 0.0 47.9 0.5 C11 C:XML301 1.4 48.1 0.5 C12 C:XML301 2.4 44.0 0.5 C10 C:XML301 2.4 46.4 0.5 O D:VAL197 3.4 68.5 1.0 N D:SER196 3.5 71.4 1.0 C D:SER196 3.5 64.6 1.0 N D:VAL197 3.6 60.5 1.0 C13 C:XML301 3.6 47.2 0.5 C9 C:XML301 3.7 49.7 0.5 C D:ALA195 3.7 61.7 1.0 CB D:ALA195 3.8 62.0 1.0 CA D:SER196 3.8 65.0 1.0 CA D:GLU214 3.8 74.0 1.0 C D:VAL197 3.8 61.1 1.0 O D:SER196 3.9 72.7 1.0 N D:GLU214 4.0 71.5 1.0 O D:ALA195 4.1 66.7 1.0 C8 C:XML301 4.1 50.1 0.5 CB D:GLU214 4.2 80.6 1.0 CA D:ALA195 4.3 61.4 1.0 CA D:VAL197 4.4 60.0 1.0 N D:TYR198 4.4 56.7 1.0 C D:ALA213 4.5 63.4 1.0 O D:HOH304 4.6 58.9 1.0 O C:XML301 4.7 47.5 0.5 O D:ALA213 4.7 63.2 1.0 CA D:TYR198 4.8 59.0 1.0 CD1 D:TYR198 4.9 54.0 1.0 CG D:GLU214 5.0 86.4 1.0

Fluorine binding site 4 out of 4 in the Compound 8 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 8 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:44.9 occ:0.50 F C:XML301 0.0 44.9 0.5 C11 C:XML301 1.4 44.9 0.5 C12 C:XML301 2.4 42.4 0.5 C10 C:XML301 2.4 43.1 0.5 N C:SER196 3.4 69.7 1.0 C C:SER196 3.5 65.2 1.0 O C:VAL197 3.6 65.6 1.0 N C:VAL197 3.6 57.7 1.0 C C:ALA195 3.6 65.6 1.0 C13 C:XML301 3.6 45.8 0.5 C9 C:XML301 3.7 47.1 0.5 CA C:SER196 3.7 65.9 1.0 CB C:ALA195 3.7 65.5 1.0 CA C:GLU214 3.8 72.2 1.0 O C:SER196 3.9 67.1 1.0 C C:VAL197 3.9 61.6 1.0 O C:ALA195 4.0 77.2 1.0 N C:GLU214 4.1 69.6 1.0 C8 C:XML301 4.1 50.5 0.5 CB C:GLU214 4.2 76.4 1.0 CA C:ALA195 4.3 63.0 1.0 CA C:VAL197 4.4 60.0 1.0 N C:TYR198 4.5 59.0 1.0 C C:ALA213 4.6 60.1 1.0 O C:HOH402 4.7 54.7 1.0 O C:XML301 4.8 42.9 0.5 O C:ALA213 4.8 59.4 1.0 CA C:TYR198 4.9 58.9 1.0 CG C:GLU214 5.0 80.2 1.0 CD1 C:TYR198 5.0 53.4 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.