Fluorine in PDB 6cl0: Human Caspase-3 in Complex with Ac-ATS009-Ke

All present enzymatic activity of Human Caspase-3 in Complex with Ac-ATS009-Ke:
3.4.22.56;

The structure of Human Caspase-3 in Complex with Ac-ATS009-Ke, PDB code: 6cl0 was solved by A.T.Solania, G.E.Gonzalez-Paez, D.W.Wolan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.07 / 1.50
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.103, 84.140, 96.388, 90.00, 90.00, 90.00
R / Rfree (%)	14 / 16.4

The binding sites of Fluorine atom in the Human Caspase-3 in Complex with Ac-ATS009-Ke (pdb code 6cl0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Human Caspase-3 in Complex with Ac-ATS009-Ke, PDB code: 6cl0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the Human Caspase-3 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Caspase-3 in Complex with Ac-ATS009-Ke within 5.0Å range: probe atom residue distance (Å) B Occ C:F404 b:21.2 occ:1.00 FD1 C:PF5404 0.0 21.2 1.0 CD1 C:PF5404 1.4 20.5 1.0 CE1 C:PF5404 2.3 23.5 1.0 CG C:PF5404 2.4 18.9 1.0 FE1 C:PF5404 2.6 25.9 1.0 CB C:PF5404 2.9 18.5 1.0 O B:HOH366 3.3 24.4 1.0 NH1 B:ARG207 3.3 17.0 1.0 O C:1MH402 3.5 20.8 1.0 CZ C:PF5404 3.6 23.3 1.0 N C:PF5404 3.6 17.5 1.0 CD2 C:PF5404 3.7 19.8 1.0 CB B:SER209 3.7 20.6 1.0 CA C:PF5404 3.9 17.6 1.0 N B:SER209 4.0 16.6 1.0 C C:ASP403 4.1 22.4 1.0 O B:ARG207 4.1 15.4 1.0 CA B:SER209 4.1 18.1 1.0 CE2 C:PF5404 4.1 20.9 1.0 O A:HOH338 4.2 35.7 1.0 C C:1MH402 4.3 17.9 1.0 O A:SER65 4.3 16.8 1.0 CZ B:ARG207 4.3 15.6 1.0 CB A:SER65 4.4 19.8 1.0 O C:ASP403 4.6 23.5 1.0 FZ C:PF5404 4.6 29.0 1.0 OG B:SER209 4.7 22.8 1.0 CA C:ASP403 4.7 18.0 1.0 NH2 B:ARG207 4.7 17.5 1.0 FD2 C:PF5404 4.7 20.0 1.0 C B:ASN208 4.8 16.9 1.0 N C:ASP403 4.8 21.1 1.0 C C:PF5404 4.8 17.4 1.0 CB C:1MH402 4.9 34.0 1.0 C B:ARG207 4.9 15.3 1.0

Fluorine binding site 2 out of 5 in the Human Caspase-3 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Caspase-3 in Complex with Ac-ATS009-Ke within 5.0Å range: probe atom residue distance (Å) B Occ C:F404 b:20.0 occ:1.00 FD2 C:PF5404 0.0 20.0 1.0 CD2 C:PF5404 1.3 19.8 1.0 CE2 C:PF5404 2.3 20.9 1.0 CG C:PF5404 2.4 18.9 1.0 FE2 C:PF5404 2.7 25.8 1.0 CB C:PF5404 2.8 18.5 1.0 CA C:PF5404 3.1 17.6 1.0 O C:ASP403 3.4 23.5 1.0 CZ C:PF5404 3.6 23.3 1.0 CD1 C:PF5404 3.6 20.5 1.0 CE1 C:PF5404 4.0 23.5 1.0 N C:PF5404 4.0 17.5 1.0 C C:ASP403 4.1 22.4 1.0 C C:PF5404 4.3 17.4 1.0 N C:PHE405 4.4 17.9 1.0 FZ C:PF5404 4.7 29.0 1.0 FD1 C:PF5404 4.7 21.2 1.0 O B:HOH366 4.9 24.4 1.0

Fluorine binding site 3 out of 5 in the Human Caspase-3 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Caspase-3 in Complex with Ac-ATS009-Ke within 5.0Å range: probe atom residue distance (Å) B Occ C:F404 b:25.9 occ:1.00 FE1 C:PF5404 0.0 25.9 1.0 CE1 C:PF5404 1.4 23.5 1.0 CD1 C:PF5404 2.3 20.5 1.0 CZ C:PF5404 2.4 23.3 1.0 FD1 C:PF5404 2.6 21.2 1.0 FZ C:PF5404 2.7 29.0 1.0 CB B:SER209 3.3 20.6 1.0 O A:HOH338 3.4 35.7 1.0 CB C:1MH402 3.4 34.0 1.0 CG C:PF5404 3.6 18.9 1.0 CE2 C:PF5404 3.6 20.9 1.0 OG B:SER209 3.7 22.8 1.0 C11 C:1MH402 3.7 48.3 1.0 O C:1MH402 3.9 20.8 1.0 CD2 C:PF5404 4.1 19.8 1.0 C6 C:1MH402 4.1 44.4 1.0 C C:1MH402 4.3 17.9 1.0 CA C:1MH402 4.4 25.4 1.0 CB A:SER65 4.4 19.8 1.0 O B:HOH366 4.5 24.4 1.0 CA B:SER209 4.5 18.1 1.0 OG A:SER65 4.6 29.2 1.0 N C:1MH402 4.7 31.5 1.0 FE2 C:PF5404 4.7 25.8 1.0 N B:SER209 4.8 16.6 1.0 CB C:PF5404 4.9 18.5 1.0 C10 C:1MH402 4.9 50.4 1.0

Fluorine binding site 4 out of 5 in the Human Caspase-3 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Caspase-3 in Complex with Ac-ATS009-Ke within 5.0Å range: probe atom residue distance (Å) B Occ C:F404 b:25.8 occ:1.00 FE2 C:PF5404 0.0 25.8 1.0 CE2 C:PF5404 1.4 20.9 1.0 CD2 C:PF5404 2.3 19.8 1.0 CZ C:PF5404 2.4 23.3 1.0 FD2 C:PF5404 2.7 20.0 1.0 FZ C:PF5404 2.8 29.0 1.0 CE1 C:PF5404 3.6 23.5 1.0 CG C:PF5404 3.6 18.9 1.0 CD1 C:PF5404 4.1 20.5 1.0 O C:ASP403 4.4 23.5 1.0 FE1 C:PF5404 4.7 25.9 1.0 CB C:PF5404 4.9 18.5 1.0

Fluorine binding site 5 out of 5 in the Human Caspase-3 in Complex with Ac-ATS009-Ke


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Caspase-3 in Complex with Ac-ATS009-Ke within 5.0Å range: probe atom residue distance (Å) B Occ C:F404 b:29.0 occ:1.00 FZ C:PF5404 0.0 29.0 1.0 CZ C:PF5404 1.3 23.3 1.0 CE1 C:PF5404 2.3 23.5 1.0 CE2 C:PF5404 2.4 20.9 1.0 FE1 C:PF5404 2.7 25.9 1.0 FE2 C:PF5404 2.8 25.8 1.0 CD2 C:PF5404 3.6 19.8 1.0 CD1 C:PF5404 3.6 20.5 1.0 CB C:1MH402 3.8 34.0 1.0 C11 C:1MH402 3.8 48.3 1.0 O A:HOH338 4.0 35.7 1.0 CG C:PF5404 4.1 18.9 1.0 C6 C:1MH402 4.2 44.4 1.0 FD1 C:PF5404 4.6 21.2 1.0 FD2 C:PF5404 4.7 20.0 1.0 C10 C:1MH402 4.8 50.4 1.0

A.T.Solania, G.E.Gonzalez, D.W.Wolan. Selective Cell-Permeable Inhibitor Establishes Need of Caspase-3 For Rapid Apoptosis To Be Published.