Zinc in PDB 8bl1: Human SIRT6 in Complex with the Inhibitor S6039 and Adp-Ribose

All present enzymatic activity of Human SIRT6 in Complex with the Inhibitor S6039 and Adp-Ribose:
2.3.1.286;

The structure of Human SIRT6 in Complex with the Inhibitor S6039 and Adp-Ribose, PDB code: 8bl1 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)	45.84 / 2.06
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	91.688, 91.688, 144.35, 90, 90, 120
R / Rfree (%)	17.8 / 21.6

The structure of Human SIRT6 in Complex with the Inhibitor S6039 and Adp-Ribose also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Zinc atom in the Human SIRT6 in Complex with the Inhibitor S6039 and Adp-Ribose (pdb code 8bl1). 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 S6039 and Adp-Ribose, PDB code: 8bl1:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human SIRT6 in Complex with the Inhibitor S6039 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 S6039 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:56.9 occ:1.00 SG A:CYS144 2.2 62.4 1.0 SG A:CYS166 2.2 43.4 1.0 SG A:CYS141 2.4 52.3 1.0 SG A:CYS177 2.4 67.4 1.0 CB A:CYS166 3.0 46.4 1.0 CB A:CYS141 3.2 51.5 1.0 CB A:CYS177 3.3 62.8 1.0 CB A:CYS144 3.4 59.8 1.0 N A:CYS144 3.8 61.8 1.0 CA A:CYS144 4.2 59.7 1.0 CG2 A:VAL168 4.4 57.5 1.0 CB A:VAL168 4.4 58.2 1.0 CA A:CYS166 4.5 48.1 1.0 N A:GLY179 4.5 55.4 1.0 CA A:GLY179 4.6 55.5 1.0 CB A:LYS143 4.6 62.7 1.0 CA A:CYS177 4.7 59.9 1.0 CA A:CYS141 4.7 55.3 1.0 CB A:THR146 4.9 46.8 1.0 OG1 A:THR146 4.9 52.1 1.0 C A:CYS144 4.9 54.0 1.0 C A:LYS143 4.9 62.4 1.0

Zinc binding site 2 out of 2 in the Human SIRT6 in Complex with the Inhibitor S6039 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 S6039 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn402 b:66.6 occ:1.00 SG B:CYS141 2.2 69.9 1.0 SG B:CYS144 2.3 64.3 1.0 SG B:CYS166 2.4 55.6 1.0 SG B:CYS177 2.4 74.5 1.0 CB B:CYS166 2.8 56.3 1.0 CB B:CYS141 3.0 66.0 1.0 CB B:CYS177 3.5 66.8 1.0 CB B:CYS144 3.6 66.6 1.0 N B:CYS144 3.8 68.7 1.0 CA B:CYS144 4.3 66.1 1.0 N B:GLY179 4.3 65.9 1.0 CA B:GLY179 4.3 60.7 1.0 CA B:CYS166 4.4 56.9 1.0 CA B:CYS141 4.5 68.0 1.0 CB B:LYS143 4.5 77.6 1.0 CG2 B:VAL168 4.8 53.7 1.0 CB B:VAL168 4.8 57.7 1.0 CA B:CYS177 4.8 69.2 1.0 C B:LYS143 4.9 67.8 1.0 O B:GLY179 4.9 62.6 1.0 CB B:THR146 5.0 61.7 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.