Fluorine in PDB 1shl: Caspase-7 in Complex with Fica Allosteric Inhibitor

The structure of Caspase-7 in Complex with Fica Allosteric Inhibitor, PDB code: 1shl was solved by J.A.Hardy, J.Lam, J.T.Nguyen, T.O'brien, J.A.Wells, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 3.00
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.220, 90.220, 186.621, 90.00, 90.00, 120.00
R / Rfree (%)	22.1 / 27.3

The binding sites of Fluorine atom in the Caspase-7 in Complex with Fica Allosteric Inhibitor (pdb code 1shl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Caspase-7 in Complex with Fica Allosteric Inhibitor, PDB code: 1shl:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Caspase-7 in Complex with Fica Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Caspase-7 in Complex with Fica Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:64.3 occ:1.00 F18 A:FXN401 0.0 64.3 1.0 C10 A:FXN401 1.3 62.0 1.0 C11 A:FXN401 2.4 61.6 1.0 C6 A:FXN401 2.4 61.8 1.0 CD1 B:ILE183 3.3 40.5 1.0 CD1 B:PHE221 3.3 47.9 1.0 CD2 B:TYR223 3.5 63.8 1.0 C16 A:FXN401 3.6 62.6 1.0 C8 A:FXN401 3.7 62.4 1.0 CG2 B:ILE159 3.7 57.0 1.0 CG B:PHE221 3.9 47.1 1.0 CB B:PHE221 4.0 44.7 1.0 CE1 B:PHE221 4.0 48.1 1.0 CE2 B:TYR223 4.0 67.5 1.0 C12 A:FXN401 4.1 63.3 1.0 CG1 B:ILE183 4.4 40.4 1.0 CG B:TYR223 4.4 61.8 1.0 CB B:TYR223 4.6 54.2 1.0 CD1 B:ILE159 4.8 63.3 1.0 CB B:ILE159 4.9 58.5 1.0 CB B:ILE183 4.9 40.3 1.0 C5 A:FXN401 4.9 60.9 1.0 CD2 B:PHE221 4.9 46.9 1.0

Fluorine binding site 2 out of 2 in the Caspase-7 in Complex with Fica Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Caspase-7 in Complex with Fica Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:50.8 occ:1.00 F18 B:FXN401 0.0 50.8 1.0 C10 B:FXN401 1.4 46.7 1.0 C11 B:FXN401 2.4 44.5 1.0 C6 B:FXN401 2.4 46.0 1.0 CD2 A:PHE221 3.0 35.7 1.0 CD1 A:ILE183 3.1 41.6 1.0 CG2 A:ILE159 3.4 56.8 1.0 CE2 A:PHE221 3.5 38.0 1.0 C16 B:FXN401 3.6 45.6 1.0 C8 B:FXN401 3.6 44.4 1.0 CG A:PHE221 3.8 36.2 1.0 CD1 A:TYR223 3.9 62.3 1.0 CD1 A:ILE159 4.1 63.6 1.0 CB A:PHE221 4.1 36.9 1.0 C12 B:FXN401 4.1 44.6 1.0 CE1 A:TYR223 4.3 64.9 1.0 CB A:ILE159 4.5 60.1 1.0 CG1 A:ILE183 4.5 41.1 1.0 CG1 A:ILE159 4.6 62.5 1.0 CZ A:PHE221 4.6 39.5 1.0 CD1 A:PHE221 4.8 35.8 1.0 CG A:TYR223 4.8 60.0 1.0 C5 B:FXN401 4.9 43.9 1.0 CB A:ILE183 5.0 40.5 1.0

J.A.Hardy, J.Lam, J.T.Nguyen, T.O'brien, J.A.Wells. Discovery of An Allosteric Site in the Caspases Proc.Natl.Acad.Sci.Usa V. 101 12461 2004.
ISSN: ISSN 0027-8424
PubMed: 15314233
DOI: 10.1073/PNAS.0404781101