Zinc in PDB 4fxo: Zinc-Mediated Allosteric Inhibiton of Caspase-6

All present enzymatic activity of Zinc-Mediated Allosteric Inhibiton of Caspase-6:
3.4.22.59;

The structure of Zinc-Mediated Allosteric Inhibiton of Caspase-6, PDB code: 4fxo was solved by E.M.Velazquez-Delgado, J.A.Hardy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.696, 90.855, 85.763, 90.00, 90.30, 90.00
R / Rfree (%)	21.5 / 23.3

The binding sites of Zinc atom in the Zinc-Mediated Allosteric Inhibiton of Caspase-6 (pdb code 4fxo). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Zinc-Mediated Allosteric Inhibiton of Caspase-6, PDB code: 4fxo:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Zinc-Mediated Allosteric Inhibiton of Caspase-6


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Zinc-Mediated Allosteric Inhibiton of Caspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:21.5 occ:1.00 O A:HOH402 1.9 40.7 1.0 NZ A:LYS36 2.0 27.2 1.0 OE1 A:GLU244 2.4 20.8 1.0 OE2 A:GLU244 2.5 21.0 1.0 ND1 A:HIS287 2.7 20.8 1.0 CD A:GLU244 2.8 20.6 1.0 CE1 A:HIS287 2.9 20.9 1.0 CE A:LYS36 3.5 27.9 1.0 CG A:HIS287 4.0 20.8 1.0 NE2 A:HIS287 4.1 20.8 1.0 CZ A:PHE289 4.2 21.3 1.0 CG A:GLU244 4.3 19.9 1.0 CD A:LYS36 4.4 28.4 1.0 CD2 A:HIS287 4.6 20.8 1.0 CE2 A:PHE289 4.8 21.3 1.0 CB A:HIS287 4.8 20.8 1.0 O D:SER242 4.9 30.6 1.0 CD A:LYS285 4.9 19.8 1.0

Zinc binding site 2 out of 4 in the Zinc-Mediated Allosteric Inhibiton of Caspase-6


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Zinc-Mediated Allosteric Inhibiton of Caspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:13.0 occ:1.00 O B:HOH402 2.0 21.5 1.0 NZ B:LYS36 2.0 28.8 1.0 OE1 B:GLU244 2.5 20.6 1.0 OE2 B:GLU244 2.6 20.8 1.0 ND1 B:HIS287 2.8 21.6 1.0 CD B:GLU244 2.9 20.4 1.0 CE1 B:HIS287 2.9 21.8 1.0 CE B:LYS36 3.4 29.5 1.0 CG B:HIS287 4.1 21.5 1.0 NE2 B:HIS287 4.1 21.8 1.0 CZ B:PHE289 4.3 22.5 1.0 CD B:LYS36 4.3 29.6 1.0 O B:HOH401 4.4 2.0 1.0 CG B:GLU244 4.4 19.7 1.0 CD2 B:HIS287 4.7 21.7 1.0 CE2 B:PHE289 4.8 22.5 1.0 CB D:ALA34 4.9 33.1 1.0 CD B:LYS285 4.9 20.7 1.0 CB B:HIS287 4.9 21.4 1.0 NZ B:LYS285 5.0 21.1 1.0

Zinc binding site 3 out of 4 in the Zinc-Mediated Allosteric Inhibiton of Caspase-6


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Zinc-Mediated Allosteric Inhibiton of Caspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn301 b:34.6 occ:1.00 O C:HOH402 2.1 5.6 1.0 NZ C:LYS36 2.3 33.3 1.0 ND1 C:HIS287 2.3 29.8 1.0 OE2 C:GLU244 2.3 30.3 1.0 CD C:GLU244 3.1 30.3 1.0 CE1 C:HIS287 3.1 29.8 1.0 OE1 C:GLU244 3.2 30.4 1.0 CZ C:PHE289 3.4 29.8 1.0 CG C:HIS287 3.4 29.8 1.0 CE C:LYS36 3.6 33.3 1.0 CB C:HIS287 3.8 29.7 1.0 CE2 C:PHE289 4.0 29.8 1.0 NE2 C:HIS287 4.3 29.8 1.0 CE1 C:PHE289 4.3 29.8 1.0 CD C:LYS36 4.4 33.3 1.0 CD2 C:HIS287 4.4 29.8 1.0 CG C:GLU244 4.6 30.2 1.0 NZ C:LYS285 5.0 29.9 1.0

Zinc binding site 4 out of 4 in the Zinc-Mediated Allosteric Inhibiton of Caspase-6


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Zinc-Mediated Allosteric Inhibiton of Caspase-6 within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn301 b:28.0 occ:1.00 OE2 D:GLU244 2.0 30.0 1.0 ND1 D:HIS287 2.1 29.8 1.0 CD D:GLU244 2.1 30.1 1.0 CE1 D:HIS287 2.2 29.8 1.0 OE1 D:GLU244 2.5 30.1 1.0 CG D:HIS287 2.7 29.7 1.0 NE2 D:HIS287 2.8 29.7 1.0 N D:GLU244 2.8 30.1 1.0 CG D:GLU244 3.0 30.1 1.0 CD2 D:HIS287 3.0 29.7 1.0 C D:LEU243 3.2 30.3 1.0 CA D:GLU244 3.3 30.0 1.0 CB D:HIS287 3.6 29.7 1.0 CB D:GLU244 3.7 30.0 1.0 O D:LEU243 3.8 30.2 1.0 CA D:LEU243 3.8 30.4 1.0 O D:HOH402 4.0 23.5 1.0 O D:SER242 4.1 30.6 1.0 N D:LEU243 4.4 30.5 1.0 CA D:HIS287 4.5 29.7 1.0 C D:SER242 4.5 30.7 1.0 O D:LEU286 4.7 29.5 1.0 C D:GLU244 4.8 30.0 1.0 CZ D:PHE289 4.9 29.9 1.0

E.M.Velazquez-Delgado, J.A.Hardy. Zinc-Mediated Allosteric Inhibition of Caspase-6. J.Biol.Chem. V. 287 36000 2012.
ISSN: ISSN 0021-9258
PubMed: 22891250
DOI: 10.1074/JBC.M112.397752