Fluorine in PDB 8f78: Compound 1 Bound to Procaspase-6

All present enzymatic activity of Compound 1 Bound to Procaspase-6:
3.4.22.59;

The structure of Compound 1 Bound to Procaspase-6, PDB code: 8f78 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)	85.40 / 2.65
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	102.277, 102.277, 321.648, 90, 90, 120
R / Rfree (%)	16.4 / 20.7

The structure of Compound 1 Bound to Procaspase-6 also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the Compound 1 Bound to Procaspase-6 (pdb code 8f78). 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 1 Bound to Procaspase-6, PDB code: 8f78:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Compound 1 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 1 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:42.5 occ:0.50 F16 A:2J6301 0.0 42.5 0.5 C12 A:2J6301 1.3 49.0 0.5 C11 A:2J6301 2.4 53.4 0.5 C13 A:2J6301 2.4 47.6 0.5 O A:VAL197 3.3 73.7 1.0 CA A:GLU214 3.5 81.7 1.0 CB A:ALA195 3.5 70.7 1.0 N A:GLU214 3.6 76.5 1.0 N A:SER196 3.6 71.1 1.0 C14 A:2J6301 3.6 50.1 0.5 C10 A:2J6301 3.6 54.8 0.5 C A:ALA195 3.8 70.8 1.0 C A:SER196 3.9 64.9 1.0 N A:VAL197 4.0 60.8 1.0 CA A:SER196 4.0 70.4 1.0 C A:VAL197 4.0 67.5 1.0 C9 A:2J6301 4.1 53.6 0.5 C A:ALA213 4.1 75.2 1.0 CB A:GLU214 4.1 93.4 1.0 O A:ALA195 4.2 74.2 1.0 CA A:ALA195 4.2 69.4 1.0 O A:SER196 4.3 66.3 1.0 O A:ALA213 4.5 65.1 1.0 O A:HOH415 4.5 48.8 1.0 CG A:GLU214 4.7 99.0 1.0 CA A:VAL197 4.7 64.5 1.0 O15 A:2J6301 4.7 44.5 0.5 C A:GLU214 4.8 80.3 1.0 N A:TYR198 4.8 64.0 1.0 CA A:ALA213 4.9 71.2 1.0 N A:GLY215 5.0 79.6 1.0 CA A:TYR198 5.0 67.7 1.0 O A:VAL212 5.0 62.9 1.0

Fluorine binding site 2 out of 4 in the Compound 1 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 1 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:47.9 occ:0.50 F16 A:2J6301 0.0 47.9 0.5 C12 A:2J6301 1.3 52.6 0.5 C11 A:2J6301 2.4 51.7 0.5 C13 A:2J6301 2.4 50.1 0.5 O B:SER196 3.0 80.8 1.0 C B:SER196 3.1 80.1 1.0 CA B:SER196 3.1 83.3 1.0 O B:ALA195 3.2 85.8 1.0 N B:SER196 3.4 83.5 1.0 C B:ALA195 3.5 82.2 1.0 C10 A:2J6301 3.6 52.3 0.5 C14 A:2J6301 3.6 50.3 0.5 O B:HOH333 3.7 54.9 1.0 N B:VAL197 3.9 83.4 1.0 C9 A:2J6301 4.1 52.4 0.5 O B:VAL197 4.3 81.0 1.0 C B:VAL197 4.4 75.9 1.0 CB B:ALA195 4.5 80.4 1.0 CB B:SER196 4.5 80.2 1.0 CA B:GLU214 4.6 79.6 1.0 CA B:ALA195 4.6 78.3 1.0 CD1 B:TYR198 4.7 89.4 1.0 O15 A:2J6301 4.7 47.1 0.5 CB B:GLU214 4.8 89.7 1.0 CA B:VAL197 4.8 79.7 1.0 N B:TYR198 4.8 69.6 1.0 CE1 B:TYR198 4.9 82.3 1.0

Fluorine binding site 3 out of 4 in the Compound 1 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 1 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:44.1 occ:0.50 F16 C:2J6301 0.0 44.1 0.5 C12 C:2J6301 1.3 41.6 0.5 C13 C:2J6301 2.3 38.9 0.5 C11 C:2J6301 2.4 45.4 0.5 O C:VAL197 2.5 74.1 1.0 C C:VAL197 3.2 70.0 1.0 N C:VAL197 3.4 72.5 1.0 N C:SER196 3.5 79.8 1.0 C C:SER196 3.5 76.3 1.0 C14 C:2J6301 3.6 43.5 0.5 C10 C:2J6301 3.6 43.8 0.5 CB C:ALA195 3.8 77.7 1.0 N C:TYR198 3.8 59.0 1.0 CA C:SER196 3.9 75.2 1.0 O C:HOH426 3.9 84.2 1.0 C C:ALA195 3.9 77.7 1.0 CA C:VAL197 3.9 69.6 1.0 O C:SER196 4.0 77.2 1.0 N C:GLU214 4.1 79.2 1.0 CA C:GLU214 4.1 84.7 1.0 C9 C:2J6301 4.1 43.4 0.5 CA C:TYR198 4.2 60.6 1.0 CA C:ALA195 4.4 79.0 1.0 C C:ALA213 4.4 71.6 1.0 O C:HOH401 4.5 54.7 1.0 O C:ALA195 4.5 83.5 1.0 CB C:GLU214 4.6 87.2 1.0 O C:ALA213 4.6 72.8 1.0 O C:VAL212 4.7 59.0 1.0 O15 C:2J6301 4.7 37.3 0.5 C C:TYR198 4.8 67.0 1.0 CD1 C:TYR198 4.9 69.1 1.0 N C:THR199 5.0 77.8 1.0

Fluorine binding site 4 out of 4 in the Compound 1 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 1 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:38.3 occ:0.50 F16 C:2J6301 0.0 38.3 0.5 C12 C:2J6301 1.4 40.9 0.5 C11 C:2J6301 2.3 40.9 0.5 C13 C:2J6301 2.5 37.3 0.5 N D:SER196 3.2 65.7 1.0 CA D:SER196 3.2 64.5 1.0 C D:SER196 3.2 67.5 1.0 C D:ALA195 3.3 64.3 1.0 O D:ALA195 3.4 74.9 1.0 O D:SER196 3.5 74.2 1.0 C10 C:2J6301 3.6 41.7 0.5 O D:HOH413 3.7 53.6 1.0 C14 C:2J6301 3.7 44.3 0.5 N D:VAL197 3.8 57.8 1.0 O D:HOH417 3.9 60.8 1.0 O D:VAL197 4.0 68.8 1.0 CB D:ALA195 4.0 65.0 1.0 C9 C:2J6301 4.1 44.4 0.5 CA D:GLU214 4.2 73.7 1.0 C D:VAL197 4.2 66.9 1.0 CA D:ALA195 4.3 64.7 1.0 CB D:GLU214 4.4 75.0 1.0 CA D:VAL197 4.7 63.8 1.0 N D:GLU214 4.7 70.4 1.0 N D:TYR198 4.7 64.2 1.0 CB D:SER196 4.7 67.9 1.0 CD1 D:TYR198 4.7 68.4 1.0 O D:HOH407 4.7 64.2 1.0 O D:HOH414 4.8 58.1 1.0 CG D:GLU214 4.9 74.8 1.0 O15 C:2J6301 4.9 42.9 0.5

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.