Fluorine in PDB 8f9c: Compound 20 Bound to Procaspase-6

All present enzymatic activity of Compound 20 Bound to Procaspase-6:
3.4.22.59;

The structure of Compound 20 Bound to Procaspase-6, PDB code: 8f9c 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)	45.89 / 2.80
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	101.423, 101.423, 321.949, 90, 90, 120
R / Rfree (%)	19.3 / 23.1

The binding sites of Fluorine atom in the Compound 20 Bound to Procaspase-6 (pdb code 8f9c). 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 20 Bound to Procaspase-6, PDB code: 8f9c:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Compound 20 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 20 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:39.8 occ:0.50 F A:XN9301 0.0 39.8 0.5 C1 A:XN9301 1.3 41.1 0.5 C6 A:XN9301 2.3 39.5 0.5 C2 A:XN9301 2.4 40.6 0.5 C A:SER196 3.3 60.8 1.0 N A:SER196 3.3 65.0 1.0 C A:ALA195 3.3 61.5 1.0 CA A:SER196 3.4 61.1 1.0 O A:ALA195 3.5 60.5 1.0 O A:SER196 3.5 75.6 1.0 C5 A:XN9301 3.6 42.6 0.5 CB A:ALA195 3.7 68.2 1.0 N A:VAL197 3.7 61.0 1.0 C3 A:XN9301 3.7 42.8 0.5 O A:VAL197 3.8 64.9 1.0 CA A:GLU214 3.9 69.1 1.0 CA A:ALA195 4.1 64.5 1.0 C A:VAL197 4.1 64.6 1.0 C4 A:XN9301 4.1 43.9 0.5 N A:GLU214 4.3 65.8 1.0 CB A:GLU214 4.3 71.1 1.0 O A:HOH412 4.4 52.3 1.0 CA A:VAL197 4.6 62.1 1.0 CG A:GLU214 4.7 75.6 1.0 N A:TYR198 4.8 58.6 1.0 C A:ALA213 4.8 58.9 1.0 O A:XN9301 4.8 38.9 0.5 CB A:SER196 4.8 62.5 1.0 O A:ALA213 4.9 54.3 1.0

Fluorine binding site 2 out of 4 in the Compound 20 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 20 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:38.6 occ:0.50 F A:XN9301 0.0 38.6 0.5 C1 A:XN9301 1.3 41.0 0.5 C6 A:XN9301 2.4 39.3 0.5 C2 A:XN9301 2.4 42.2 0.5 C B:SER196 3.3 60.8 1.0 N B:SER196 3.3 61.6 1.0 C B:ALA195 3.4 61.8 1.0 CA B:SER196 3.4 62.0 1.0 O B:SER196 3.5 74.9 1.0 O B:ALA195 3.6 62.3 1.0 C5 A:XN9301 3.6 43.9 0.5 N B:VAL197 3.6 62.5 1.0 O B:VAL197 3.7 63.5 1.0 C3 A:XN9301 3.7 46.0 0.5 CB B:ALA195 3.8 65.8 1.0 CA B:GLU214 3.9 65.1 1.0 C B:VAL197 4.0 63.6 1.0 C4 A:XN9301 4.2 45.6 0.5 CA B:ALA195 4.2 62.9 1.0 N B:GLU214 4.2 63.7 1.0 CB B:GLU214 4.3 67.0 1.0 CA B:VAL197 4.5 64.0 1.0 N B:TYR198 4.6 56.3 1.0 CG B:GLU214 4.7 70.2 1.0 C B:ALA213 4.7 57.8 1.0 O A:XN9301 4.8 43.4 0.5 O B:HOH308 4.9 55.0 1.0 CD1 B:TYR198 4.9 55.1 1.0 CB B:SER196 4.9 63.9 1.0 O B:ALA213 4.9 56.0 1.0 CA B:TYR198 5.0 56.6 1.0

Fluorine binding site 3 out of 4 in the Compound 20 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 20 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:45.6 occ:0.50 F C:XN9301 0.0 45.6 0.5 C1 C:XN9301 1.4 47.3 0.5 C2 C:XN9301 2.4 46.1 0.5 C6 C:XN9301 2.4 44.7 0.5 C D:SER196 3.3 70.1 1.0 N D:SER196 3.4 69.8 1.0 CA D:SER196 3.5 69.0 1.0 C D:ALA195 3.5 61.0 1.0 O D:SER196 3.6 80.5 1.0 C3 C:XN9301 3.6 51.4 0.5 C5 C:XN9301 3.7 48.3 0.5 O D:ALA195 3.7 65.9 1.0 O D:VAL197 3.7 64.6 1.0 N D:VAL197 3.7 70.1 1.0 CA D:GLU214 3.8 75.3 1.0 CB D:ALA195 3.8 61.2 1.0 C D:VAL197 4.1 59.3 1.0 N D:GLU214 4.1 69.3 1.0 CB D:GLU214 4.2 87.5 1.0 C4 C:XN9301 4.2 52.4 0.5 CA D:ALA195 4.3 60.4 1.0 O D:HOH304 4.5 70.4 1.0 CA D:VAL197 4.5 63.5 1.0 CG D:GLU214 4.5 90.2 1.0 N D:TYR198 4.6 59.7 1.0 C D:ALA213 4.7 68.3 1.0 O C:XN9301 4.7 49.8 0.5 O D:ALA213 4.9 57.5 1.0

Fluorine binding site 4 out of 4 in the Compound 20 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 20 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:44.5 occ:0.50 F C:XN9301 0.0 44.5 0.5 C1 C:XN9301 1.4 47.3 0.5 C2 C:XN9301 2.4 46.8 0.5 C6 C:XN9301 2.4 43.5 0.5 C C:SER196 3.3 74.7 1.0 N C:SER196 3.4 70.6 1.0 C C:ALA195 3.4 62.5 1.0 CA C:SER196 3.5 71.3 1.0 O C:SER196 3.6 79.4 1.0 O C:ALA195 3.6 64.5 1.0 C3 C:XN9301 3.7 51.2 0.5 C5 C:XN9301 3.7 46.1 0.5 N C:VAL197 3.7 71.5 1.0 O C:VAL197 3.7 65.9 1.0 CB C:ALA195 3.8 63.7 1.0 CA C:GLU214 3.8 76.5 1.0 C C:VAL197 4.1 58.4 1.0 N C:GLU214 4.1 72.8 1.0 CB C:GLU214 4.2 85.7 1.0 C4 C:XN9301 4.2 49.9 0.5 CA C:ALA195 4.2 61.9 1.0 O C:HOH404 4.4 72.0 1.0 CA C:VAL197 4.5 63.2 1.0 CG C:GLU214 4.6 87.5 1.0 C C:ALA213 4.7 70.2 1.0 N C:TYR198 4.7 57.9 1.0 O C:XN9301 4.7 49.3 0.5 O C:ALA213 4.8 58.2 1.0 CB C:SER196 5.0 70.3 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.