Zinc in PDB 8bl0: Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose

All present enzymatic activity of Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose:
2.3.1.286;

The structure of Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose, PDB code: 8bl0 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)	45.78 / 1.82
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	91.563, 91.563, 142.67, 90, 90, 120
R / Rfree (%)	20.1 / 23.9

The structure of Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose also contains other interesting chemical elements:

Chlorine	(Cl)	4 atoms
Fluorine	(F)	2 atoms

The binding sites of Zinc atom in the Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose (pdb code 8bl0). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose, PDB code: 8bl0:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:51.4 occ:1.00 SG A:CYS144 2.1 53.3 1.0 SG A:CYS141 2.3 50.0 1.0 SG A:CYS166 2.3 51.5 1.0 SG A:CYS177 2.4 51.8 1.0 CB A:CYS166 3.0 50.0 1.0 CB A:CYS141 3.1 48.9 1.0 CB A:CYS177 3.3 57.4 1.0 CB A:CYS144 3.3 57.3 1.0 N A:CYS144 3.8 57.8 1.0 CA A:CYS144 4.1 55.7 1.0 CA A:CYS166 4.5 45.8 1.0 N A:GLY179 4.5 56.4 1.0 CB A:LYS143 4.6 73.2 1.0 CA A:GLY179 4.6 54.4 1.0 CA A:CYS141 4.6 46.4 1.0 CA A:CYS177 4.7 54.7 1.0 CB A:VAL168 4.8 53.8 1.0 C A:CYS144 4.8 51.0 1.0 C A:LYS143 4.9 62.4 1.0 CB A:THR146 4.9 50.3 1.0 CG2 A:VAL168 5.0 51.7 1.0 OG1 A:THR146 5.0 56.0 1.0

Zinc binding site 2 out of 2 in the Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn403 b:55.5 occ:1.00 SG B:CYS144 2.1 54.8 1.0 SG B:CYS141 2.3 54.8 1.0 SG B:CYS166 2.3 51.3 1.0 SG B:CYS177 2.4 59.3 1.0 CB B:CYS166 3.0 48.8 1.0 CB B:CYS141 3.1 50.0 1.0 CB B:CYS177 3.3 60.4 1.0 CB B:CYS144 3.3 61.4 1.0 N B:CYS144 3.7 60.5 1.0 CA B:CYS144 4.1 59.5 1.0 CB B:LYS143 4.4 77.5 1.0 CA B:CYS166 4.5 49.1 1.0 N B:GLY179 4.5 62.9 1.0 CA B:CYS141 4.5 50.3 1.0 CA B:GLY179 4.6 58.2 1.0 CA B:CYS177 4.7 60.2 1.0 C B:CYS144 4.8 59.9 1.0 C B:LYS143 4.8 63.8 1.0 CB B:VAL168 4.8 68.9 1.0 CB B:THR146 4.9 56.5 1.0 OG1 B:THR146 4.9 62.1 1.0 N B:LYS145 5.0 61.0 1.0 C B:CYS177 5.0 64.4 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.