Fluorine in PDB 8f9a: Compound 11 Bound to Procaspase-6

All present enzymatic activity of Compound 11 Bound to Procaspase-6:
3.4.22.59;

The structure of Compound 11 Bound to Procaspase-6, PDB code: 8f9a 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)	59.46 / 2.55
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	101.73, 101.73, 321.6, 90, 90, 120
R / Rfree (%)	19.4 / 24

The binding sites of Fluorine atom in the Compound 11 Bound to Procaspase-6 (pdb code 8f9a). 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 11 Bound to Procaspase-6, PDB code: 8f9a:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Compound 11 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 11 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:41.8 occ:0.50 F A:XMX301 0.0 41.8 0.5 C1 A:XMX301 1.4 41.7 0.5 C2 A:XMX301 2.3 42.3 0.5 C6 A:XMX301 2.4 40.5 0.5 N B:SER196 3.2 66.1 1.0 C B:SER196 3.3 58.5 1.0 O B:VAL197 3.4 66.7 1.0 N B:VAL197 3.5 58.9 1.0 C B:ALA195 3.5 65.0 1.0 CA B:SER196 3.5 61.2 1.0 C3 A:XMX301 3.6 44.5 0.5 CB B:ALA195 3.6 62.6 1.0 C5 A:XMX301 3.7 39.6 0.5 C B:VAL197 3.7 59.3 1.0 O B:SER196 3.8 65.8 1.0 O B:ALA195 3.9 59.3 1.0 CA B:GLU214 4.0 67.5 1.0 CA B:ALA195 4.1 62.2 1.0 C4 A:XMX301 4.1 43.0 0.5 N B:GLU214 4.2 60.9 1.0 CA B:VAL197 4.2 59.2 1.0 O B:HOH311 4.3 60.6 1.0 N B:TYR198 4.3 53.6 1.0 O B:HOH322 4.4 57.0 1.0 CB B:GLU214 4.5 70.9 1.0 C B:ALA213 4.6 56.3 1.0 O1 A:XMX301 4.7 45.5 0.5 CA B:TYR198 4.8 52.7 1.0 O B:ALA213 4.8 57.0 1.0

Fluorine binding site 2 out of 4 in the Compound 11 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 11 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:47.1 occ:0.50 F A:XMX301 0.0 47.1 0.5 C1 A:XMX301 1.3 44.2 0.5 C2 A:XMX301 2.3 43.9 0.5 C6 A:XMX301 2.4 45.2 0.5 N A:SER196 3.2 63.1 1.0 C A:SER196 3.3 59.4 1.0 O A:VAL197 3.4 66.0 1.0 C A:ALA195 3.4 59.5 1.0 N A:VAL197 3.4 56.7 1.0 CA A:SER196 3.5 60.8 1.0 CB A:ALA195 3.6 59.4 1.0 C3 A:XMX301 3.6 45.7 0.5 C5 A:XMX301 3.6 45.1 0.5 C A:VAL197 3.7 58.6 1.0 O A:SER196 3.8 63.4 1.0 O A:ALA195 3.9 58.5 1.0 CA A:GLU214 4.0 67.1 1.0 CA A:ALA195 4.0 58.6 1.0 C4 A:XMX301 4.1 45.4 0.5 N A:GLU214 4.2 63.4 1.0 O A:HOH424 4.2 60.1 1.0 CA A:VAL197 4.2 56.4 1.0 O A:HOH413 4.3 56.8 1.0 N A:TYR198 4.4 54.2 1.0 CB A:GLU214 4.6 74.2 1.0 C A:ALA213 4.6 58.4 1.0 O1 A:XMX301 4.7 45.1 0.5 O A:HOH438 4.8 70.8 1.0 O A:ALA213 4.8 58.5 1.0 CA A:TYR198 4.9 55.9 1.0 CB A:SER196 5.0 61.8 1.0

Fluorine binding site 3 out of 4 in the Compound 11 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 11 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:57.5 occ:0.50 F C:XMX301 0.0 57.5 0.5 C1 C:XMX301 1.4 56.4 0.5 C2 C:XMX301 2.4 53.2 0.5 C6 C:XMX301 2.4 53.8 0.5 N D:SER196 3.5 62.0 1.0 CA D:SER196 3.5 59.2 1.0 C D:SER196 3.5 58.5 1.0 C D:ALA195 3.6 55.5 1.0 O D:ALA195 3.6 64.9 1.0 C5 C:XMX301 3.7 57.1 0.5 C3 C:XMX301 3.7 57.1 0.5 O D:SER196 3.7 61.2 1.0 O D:HOH328 4.0 68.2 1.0 CA D:GLU214 4.0 74.0 1.0 CB D:ALA195 4.0 60.5 1.0 N D:VAL197 4.1 59.8 1.0 C4 C:XMX301 4.2 60.3 0.5 CB D:GLU214 4.3 79.8 1.0 O D:VAL197 4.4 70.8 1.0 CA D:ALA195 4.4 55.7 1.0 CG D:GLU214 4.5 83.4 1.0 C D:VAL197 4.6 60.5 1.0 N D:GLU214 4.6 66.5 1.0 O1 C:XMX301 4.8 51.6 0.5 CB D:SER196 4.9 58.5 1.0 CA D:VAL197 5.0 59.8 1.0

Fluorine binding site 4 out of 4 in the Compound 11 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 11 Bound to Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:53.7 occ:0.50 F C:XMX301 0.0 53.7 0.5 C1 C:XMX301 1.4 50.9 0.5 C2 C:XMX301 2.3 49.1 0.5 C6 C:XMX301 2.4 48.2 0.5 N C:SER196 3.1 63.3 1.0 C C:ALA195 3.2 56.7 1.0 CA C:SER196 3.2 62.1 1.0 C C:SER196 3.3 60.7 1.0 O C:ALA195 3.4 63.0 1.0 O C:SER196 3.6 62.5 1.0 C3 C:XMX301 3.6 52.0 0.5 C5 C:XMX301 3.7 51.3 0.5 CB C:ALA195 3.7 64.3 1.0 N C:VAL197 3.7 59.0 1.0 O C:HOH442 4.0 65.0 1.0 CA C:ALA195 4.0 57.5 1.0 O C:VAL197 4.1 70.3 1.0 CA C:GLU214 4.1 71.3 1.0 C4 C:XMX301 4.1 53.2 0.5 C C:VAL197 4.3 58.1 1.0 CB C:GLU214 4.5 81.8 1.0 N C:GLU214 4.6 65.0 1.0 CA C:VAL197 4.7 58.8 1.0 CB C:SER196 4.7 58.7 1.0 O1 C:XMX301 4.7 48.4 0.5 N C:TYR198 4.9 52.3 1.0 CG C:GLU214 4.9 82.9 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.