Fluorine in PDB 4nbl: Tailoring Small Molecules For An Allosteric Site on Procaspase-6

All present enzymatic activity of Tailoring Small Molecules For An Allosteric Site on Procaspase-6:
3.4.22.59;

The structure of Tailoring Small Molecules For An Allosteric Site on Procaspase-6, PDB code: 4nbl was solved by J.M.Murray, M.Steffek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.56 / 1.76
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	115.784, 115.784, 79.544, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 17.9

The binding sites of Fluorine atom in the Tailoring Small Molecules For An Allosteric Site on Procaspase-6 (pdb code 4nbl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Tailoring Small Molecules For An Allosteric Site on Procaspase-6, PDB code: 4nbl:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Tailoring Small Molecules For An Allosteric Site on Procaspase-6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tailoring Small Molecules For An Allosteric Site on Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:14.6 occ:0.55 F16 A:2J6401 0.0 14.6 0.6 C12 A:2J6401 1.3 13.2 0.6 C11 A:2J6401 2.3 15.0 0.6 C13 A:2J6401 2.4 18.2 0.6 N B:SER196 3.0 14.1 1.0 C B:ALA195 3.1 19.1 1.0 C B:SER196 3.2 10.5 1.0 CA B:SER196 3.2 15.4 1.0 CB B:ALA195 3.3 16.8 1.0 N B:VAL197 3.4 12.9 1.0 O B:ALA195 3.4 15.1 1.0 O B:VAL197 3.5 15.6 1.0 C10 A:2J6401 3.6 14.9 0.6 C14 A:2J6401 3.6 19.4 0.6 O B:SER196 3.8 15.5 1.0 CA B:ALA195 3.8 12.3 1.0 C B:VAL197 3.9 11.8 1.0 CA B:GLU214 4.0 16.9 1.0 C9 A:2J6401 4.1 11.5 0.6 O B:HOH530 4.2 22.3 1.0 N B:GLU214 4.2 13.5 1.0 O B:HOH507 4.2 13.6 1.0 CA B:VAL197 4.3 10.8 1.0 CB B:GLU214 4.5 18.6 1.0 O B:HOH508 4.6 14.0 1.0 N B:TYR198 4.6 11.4 1.0 C B:ALA213 4.6 16.2 1.0 O B:HOH543 4.7 26.5 1.0 O15 A:2J6401 4.8 14.4 0.6 CB B:SER196 4.8 17.2 1.0 O B:ALA213 4.8 13.0 1.0

Fluorine binding site 2 out of 2 in the Tailoring Small Molecules For An Allosteric Site on Procaspase-6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tailoring Small Molecules For An Allosteric Site on Procaspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:18.7 occ:0.45 F16 A:2J6401 0.0 18.7 0.5 C12 A:2J6401 1.3 18.1 0.5 C11 A:2J6401 2.3 18.5 0.5 C13 A:2J6401 2.4 15.2 0.5 N A:SER196 3.1 13.0 1.0 C A:ALA195 3.2 12.5 1.0 C A:SER196 3.3 13.4 1.0 CA A:SER196 3.3 14.1 1.0 O A:ALA195 3.4 14.6 1.0 CB A:ALA195 3.5 15.9 1.0 N A:VAL197 3.5 11.8 1.0 C10 A:2J6401 3.6 15.7 0.5 O A:VAL197 3.6 11.8 1.0 C14 A:2J6401 3.7 16.1 0.5 CA A:GLU214 3.7 17.2 1.0 O A:SER196 3.8 16.4 1.0 CA A:ALA195 3.9 12.6 1.0 N A:GLU214 4.0 16.6 1.0 C A:VAL197 4.0 11.0 1.0 O A:HOH526 4.1 22.1 1.0 CB A:GLU214 4.1 17.9 1.0 C9 A:2J6401 4.2 14.6 0.5 O A:HOH571 4.3 24.3 1.0 CA A:VAL197 4.4 11.0 1.0 O A:HOH502 4.5 11.3 1.0 C A:ALA213 4.6 14.1 1.0 CG A:GLU214 4.7 20.1 1.0 N A:TYR198 4.7 10.6 1.0 O A:HOH513 4.8 15.8 1.0 O15 A:2J6401 4.8 13.0 0.5 CB A:SER196 4.8 14.2 1.0 O A:ALA213 4.9 13.9 1.0 C A:GLU214 5.0 19.4 1.0

J.Murray, A.M.Giannetti, M.Steffek, P.Gibbons, B.R.Hearn, F.Cohen, C.Tam, C.Pozniak, B.Bravo, J.Lewcock, P.Jaishankar, C.Q.Ly, X.Zhao, Y.Tang, P.Chugha, M.R.Arkin, J.Flygare, A.R.Renslo. Tailoring Small Molecules For An Allosteric Site on Procaspase-6. Chemmedchem V. 9 73 2014.
ISSN: ISSN 1860-7179
PubMed: 24259468
DOI: 10.1002/CMDC.201300424