Fluorine in PDB 8f9b: Compound 19 Bound to Procaspase-6

All present enzymatic activity of Compound 19 Bound to Procaspase-6:
3.4.22.59;

The structure of Compound 19 Bound to Procaspase-6, PDB code: 8f9b 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)	52.08 / 2.65
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	101.94, 101.94, 321.98, 90, 90, 120
R / Rfree (%)	19.3 / 23

The binding sites of Fluorine atom in the Compound 19 Bound to Procaspase-6 (pdb code 8f9b). 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 19 Bound to Procaspase-6, PDB code: 8f9b:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Compound 19 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 19 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:41.2 occ:0.50 F A:XN5301 0.0 41.2 0.5 C1 A:XN5301 1.3 41.8 0.5 C2 A:XN5301 2.3 40.4 0.5 C6 A:XN5301 2.4 43.6 0.5 N B:SER196 3.1 63.1 1.0 C B:SER196 3.3 63.9 1.0 N B:VAL197 3.3 60.8 1.0 O B:VAL197 3.4 61.9 1.0 CA B:SER196 3.5 62.2 1.0 C B:ALA195 3.5 60.5 1.0 CB B:ALA195 3.6 56.4 1.0 C3 A:XN5301 3.6 42.9 0.5 C5 A:XN5301 3.6 42.9 0.5 C B:VAL197 3.7 57.8 1.0 O B:SER196 3.8 70.0 1.0 O B:HOH316 3.9 63.1 1.0 O B:ALA195 4.0 63.0 1.0 CA B:ALA195 4.1 57.0 1.0 CA B:GLU214 4.1 66.2 1.0 C4 A:XN5301 4.1 44.9 0.5 CA B:VAL197 4.2 61.0 1.0 N B:GLU214 4.2 66.6 1.0 O B:HOH307 4.4 57.6 1.0 N B:TYR198 4.4 53.5 1.0 CB B:GLU214 4.5 72.9 1.0 C B:ALA213 4.6 61.4 1.0 O A:XN5301 4.7 37.6 0.5 CA B:TYR198 4.8 55.6 1.0 O B:ALA213 4.8 62.8 1.0 CB B:SER196 5.0 65.5 1.0 CD1 B:TYR198 5.0 57.0 1.0

Fluorine binding site 2 out of 4 in the Compound 19 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 19 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:40.9 occ:0.50 F A:XN5301 0.0 40.9 0.5 C1 A:XN5301 1.3 43.6 0.5 C2 A:XN5301 2.3 42.4 0.5 C6 A:XN5301 2.4 45.7 0.5 N A:SER196 3.2 58.2 1.0 O A:VAL197 3.2 61.9 1.0 C A:SER196 3.3 61.0 1.0 N A:VAL197 3.3 59.7 1.0 CA A:SER196 3.5 57.9 1.0 C A:ALA195 3.5 58.3 1.0 CB A:ALA195 3.6 53.9 1.0 C3 A:XN5301 3.6 44.5 0.5 C A:VAL197 3.7 58.2 1.0 C5 A:XN5301 3.7 46.9 0.5 O A:SER196 3.8 64.4 1.0 O A:ALA195 4.1 63.0 1.0 CA A:GLU214 4.1 70.1 1.0 CA A:ALA195 4.1 57.0 1.0 C4 A:XN5301 4.1 46.5 0.5 CA A:VAL197 4.2 60.5 1.0 N A:GLU214 4.2 68.0 1.0 O A:HOH405 4.3 54.1 1.0 N A:TYR198 4.3 53.0 1.0 CB A:GLU214 4.5 78.7 1.0 C A:ALA213 4.6 61.5 1.0 CA A:TYR198 4.7 55.6 1.0 O A:XN5301 4.7 43.1 0.5 O A:ALA213 4.8 62.0 1.0 CD1 A:TYR198 5.0 57.3 1.0

Fluorine binding site 3 out of 4 in the Compound 19 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 19 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:62.0 occ:0.50 F C:XN5301 0.0 62.0 0.5 C1 C:XN5301 1.4 56.9 0.5 C2 C:XN5301 2.4 52.6 0.5 C6 C:XN5301 2.4 54.7 0.5 N D:SER196 3.2 66.4 1.0 C D:ALA195 3.4 60.4 1.0 CA D:SER196 3.4 65.5 1.0 C D:SER196 3.4 62.5 1.0 O D:ALA195 3.6 71.4 1.0 C3 C:XN5301 3.7 54.0 0.5 C5 C:XN5301 3.7 55.7 0.5 O D:HOH320 3.7 68.4 1.0 O D:SER196 3.7 66.0 1.0 CB D:ALA195 3.7 64.2 1.0 N D:VAL197 3.8 62.7 1.0 CA D:GLU214 4.0 74.7 1.0 O D:VAL197 4.1 77.7 1.0 O D:HOH334 4.1 62.8 1.0 CA D:ALA195 4.2 62.7 1.0 C4 C:XN5301 4.2 56.0 0.5 CB D:GLU214 4.3 84.4 1.0 C D:VAL197 4.4 63.5 1.0 N D:GLU214 4.4 71.8 1.0 O C:XN5301 4.7 47.8 0.5 CA D:VAL197 4.7 60.8 1.0 CG D:GLU214 4.8 88.2 1.0 CB D:SER196 4.9 67.5 1.0 N D:TYR198 4.9 57.7 1.0 C D:ALA213 5.0 67.7 1.0

Fluorine binding site 4 out of 4 in the Compound 19 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 19 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:56.7 occ:0.50 F C:XN5301 0.0 56.7 0.5 C1 C:XN5301 1.3 52.4 0.5 C6 C:XN5301 2.4 53.8 0.5 C2 C:XN5301 2.4 47.3 0.5 N C:SER196 3.1 60.0 1.0 CA C:SER196 3.2 64.2 1.0 C C:SER196 3.2 59.7 1.0 C C:ALA195 3.3 58.1 1.0 O C:ALA195 3.4 65.0 1.0 O C:SER196 3.5 64.5 1.0 C5 C:XN5301 3.6 54.4 0.5 C3 C:XN5301 3.7 52.0 0.5 O C:HOH426 3.7 66.5 1.0 N C:VAL197 3.7 55.2 1.0 CB C:ALA195 3.8 61.2 1.0 O C:HOH423 3.9 68.1 1.0 C4 C:XN5301 4.1 55.0 0.5 CA C:ALA195 4.2 58.5 1.0 CA C:GLU214 4.2 73.8 1.0 O C:VAL197 4.2 69.7 1.0 C C:VAL197 4.4 58.3 1.0 CB C:GLU214 4.5 83.4 1.0 CB C:SER196 4.6 64.5 1.0 N C:GLU214 4.7 71.8 1.0 CA C:VAL197 4.7 56.5 1.0 O C:XN5301 4.8 47.1 0.5 N C:TYR198 4.9 55.8 1.0 CG C:GLU214 5.0 86.1 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.