Fluorine in PDB 8f96: Compound 3 Bound to Procaspase-6

All present enzymatic activity of Compound 3 Bound to Procaspase-6:
3.4.22.59;

The structure of Compound 3 Bound to Procaspase-6, PDB code: 8f96 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)	45.85 / 2.95
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	101.333, 101.333, 321.538, 90, 90, 120
R / Rfree (%)	19.6 / 22.7

The binding sites of Fluorine atom in the Compound 3 Bound to Procaspase-6 (pdb code 8f96). 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 3 Bound to Procaspase-6, PDB code: 8f96:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Compound 3 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 3 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:30.0 occ:0.50 F B:XLW301 0.0 30.0 0.5 C1 B:XLW301 1.3 32.0 0.5 C6 B:XLW301 2.3 32.1 0.5 C2 B:XLW301 2.4 32.3 0.5 N B:SER196 3.1 59.3 1.0 C B:ALA195 3.2 55.9 1.0 CA B:SER196 3.4 61.9 1.0 C B:SER196 3.4 61.1 1.0 O B:ALA195 3.4 59.8 1.0 CB B:ALA195 3.5 61.9 1.0 C5 B:XLW301 3.6 36.0 0.5 C3 B:XLW301 3.7 34.4 0.5 N B:VAL197 3.7 64.0 1.0 CA B:GLU214 3.8 61.4 1.0 O B:SER196 3.8 65.3 1.0 O B:VAL197 3.9 60.2 1.0 CA B:ALA195 3.9 58.8 1.0 O B:HOH407 3.9 52.3 1.0 C4 B:XLW301 4.1 37.1 0.5 N B:GLU214 4.2 62.8 1.0 CB B:GLU214 4.2 64.5 1.0 C B:VAL197 4.3 64.6 1.0 CA B:VAL197 4.7 66.3 1.0 CG B:GLU214 4.7 70.4 1.0 C B:ALA213 4.7 58.3 1.0 O B:XLW301 4.8 31.3 0.5 O B:ALA213 4.8 51.7 1.0 CB B:SER196 4.8 64.7 1.0 N B:TYR198 4.9 62.1 1.0 C B:GLU214 4.9 63.8 1.0

Fluorine binding site 2 out of 4 in the Compound 3 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 3 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:34.0 occ:0.50 F B:XLW301 0.0 34.0 0.5 C1 B:XLW301 1.3 33.9 0.5 C6 B:XLW301 2.3 33.5 0.5 C2 B:XLW301 2.4 33.0 0.5 N A:SER196 3.1 59.1 1.0 C A:ALA195 3.2 55.9 1.0 C A:SER196 3.3 62.0 1.0 CA A:SER196 3.3 61.5 1.0 CB A:ALA195 3.5 58.7 1.0 O A:ALA195 3.6 54.5 1.0 N A:VAL197 3.6 63.7 1.0 C5 B:XLW301 3.6 36.7 0.5 O A:VAL197 3.6 60.7 1.0 C3 B:XLW301 3.7 34.4 0.5 O A:SER196 3.7 70.7 1.0 CA A:GLU214 3.9 63.8 1.0 CA A:ALA195 3.9 59.3 1.0 C A:VAL197 4.1 58.6 1.0 C4 B:XLW301 4.1 36.9 0.5 N A:GLU214 4.3 65.4 1.0 CB A:GLU214 4.3 66.3 1.0 CA A:VAL197 4.5 60.0 1.0 N A:TYR198 4.7 57.2 1.0 C A:ALA213 4.7 58.1 1.0 O B:XLW301 4.8 30.9 0.5 CB A:SER196 4.8 67.8 1.0 CG A:GLU214 4.9 69.9 1.0 O A:ALA213 4.9 51.3 1.0

Fluorine binding site 3 out of 4 in the Compound 3 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 3 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:45.1 occ:0.50 F C:XLW301 0.0 45.1 0.5 C1 C:XLW301 1.3 45.8 0.5 C2 C:XLW301 2.4 47.0 0.5 C6 C:XLW301 2.4 44.0 0.5 C D:SER196 3.6 74.2 1.0 N D:SER196 3.6 66.8 1.0 CA D:SER196 3.6 70.2 1.0 C5 C:XLW301 3.6 48.0 0.5 C3 C:XLW301 3.6 52.2 0.5 C D:ALA195 3.7 61.5 1.0 O D:ALA195 3.8 65.7 1.0 CA D:GLU214 3.8 70.8 1.0 O D:SER196 3.8 74.7 1.0 CB D:GLU214 4.0 76.0 1.0 CB D:ALA195 4.0 66.2 1.0 N D:VAL197 4.1 76.9 1.0 O D:VAL197 4.1 69.2 1.0 C4 C:XLW301 4.2 53.6 0.5 CG D:GLU214 4.3 71.5 1.0 N D:GLU214 4.4 65.1 1.0 C D:VAL197 4.4 65.1 1.0 CA D:ALA195 4.5 65.3 1.0 O C:XLW301 4.7 53.9 0.5 N D:TYR198 4.9 62.4 1.0 CA D:VAL197 4.9 69.8 1.0 C D:GLU214 4.9 68.0 1.0 N D:GLY215 5.0 66.0 1.0 CD1 D:TYR198 5.0 68.8 1.0

Fluorine binding site 4 out of 4 in the Compound 3 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 3 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:53.9 occ:0.50 F C:XLW301 0.0 53.9 0.5 C1 C:XLW301 1.3 51.0 0.5 C2 C:XLW301 2.4 49.4 0.5 C6 C:XLW301 2.4 50.0 0.5 CA C:SER196 3.1 68.6 1.0 N C:SER196 3.2 63.8 1.0 C C:SER196 3.2 75.0 1.0 O C:ALA195 3.3 64.3 1.0 C C:ALA195 3.3 60.9 1.0 O C:SER196 3.4 70.2 1.0 C5 C:XLW301 3.6 53.1 0.5 C3 C:XLW301 3.6 50.0 0.5 N C:VAL197 3.9 77.1 1.0 CB C:ALA195 4.0 65.5 1.0 C4 C:XLW301 4.1 56.3 0.5 CA C:GLU214 4.3 73.6 1.0 CA C:ALA195 4.3 62.6 1.0 O C:VAL197 4.3 71.8 1.0 C C:VAL197 4.5 65.3 1.0 CB C:SER196 4.6 66.8 1.0 CB C:GLU214 4.6 80.5 1.0 CG C:GLU214 4.7 76.8 1.0 O C:XLW301 4.7 44.7 0.5 CA C:VAL197 4.8 70.1 1.0 N C:GLU214 4.9 64.4 1.0 O C:HOH421 5.0 46.1 1.0 N C:TYR198 5.0 57.2 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.