Chlorine in PDB 8cnm: Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose

All present enzymatic activity of Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose:
2.3.1.286;

The structure of Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose, PDB code: 8cnm was solved by W.You, C.Steegborn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.68 / 1.88
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	91.359, 91.359, 142.962, 90, 90, 120
R / Rfree (%)	19.3 / 22.7

The structure of Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose (pdb code 8cnm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose, PDB code: 8cnm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl408 b:66.6 occ:1.00 O2D B:AR6402 3.7 41.7 1.0 NE2 B:HIS133 4.1 38.2 1.0 CE1 B:HIS133 4.2 39.8 1.0 CD2 B:HIS133 4.2 36.3 1.0 ND1 B:HIS133 4.3 35.6 1.0 CG B:HIS133 4.3 39.1 1.0 CG2 B:ILE219 4.3 55.2 1.0 O B:HOH519 4.6 35.8 1.0 CD1 B:ILE219 4.6 58.1 1.0 O02 B:V7R407 4.9 54.7 1.0 CE3 B:TRP188 5.0 82.1 1.0 CB B:HIS133 5.0 37.2 1.0

Chlorine binding site 2 out of 2 in the Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl409 b:63.1 occ:1.00 NE2 A:HIS68 3.6 34.4 1.0 N B:ALA79 3.9 55.6 1.0 O B:ALA79 4.0 50.1 1.0 CD2 A:HIS68 4.0 39.9 1.0 CB B:ALA79 4.2 54.4 1.0 CA B:ALA79 4.5 54.3 1.0 C B:ALA79 4.7 50.6 1.0 CB A:PRO67 4.7 34.4 1.0 CE1 A:HIS68 4.8 36.4 1.0 CD2 B:LEU78 4.9 69.7 1.0 C B:LEU78 4.9 54.7 1.0 CB B:LEU78 5.0 63.5 1.0 O A:PRO67 5.0 31.9 1.0

W.You, C.Steegborn. Development of Novel Sirtuin 6 Inhibitors and Activators Based on A Protein Crystallography-Based Fragment Screen To Be Published.