Zinc in PDB 8akc: Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid

All present enzymatic activity of Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid:
2.3.1.286;

The structure of Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid, PDB code: 8akc 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)	45.54 / 1.83
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	91.071, 91.071, 143.588, 90, 90, 120
R / Rfree (%)	18.8 / 20.6

The structure of Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Zinc atom in the Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid (pdb code 8akc). 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 Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid, PDB code: 8akc:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid


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 Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:51.1 occ:1.00 SG A:CYS144 2.1 57.0 1.0 SG A:CYS166 2.1 45.8 1.0 SG A:CYS141 2.3 50.2 1.0 SG A:CYS177 2.5 54.6 1.0 CB A:CYS166 2.9 49.2 1.0 CB A:CYS141 3.1 49.0 1.0 CB A:CYS177 3.3 51.0 1.0 CB A:CYS144 3.4 56.8 1.0 N A:CYS144 3.8 55.7 1.0 CA A:CYS144 4.1 53.2 1.0 CA A:CYS166 4.3 46.4 1.0 CG2 A:VAL168 4.4 47.2 1.0 CA A:CYS141 4.5 49.5 1.0 CB A:LYS143 4.5 55.3 1.0 N A:GLY179 4.5 48.8 1.0 CA A:GLY179 4.5 48.8 1.0 CB A:VAL168 4.6 49.6 1.0 CA A:CYS177 4.7 46.0 1.0 CB A:THR146 4.7 39.8 1.0 C A:CYS144 4.8 50.5 1.0 OH A:TYR148 4.9 51.9 1.0 C A:LYS143 4.9 52.5 1.0 OG1 A:THR146 4.9 40.4 1.0

Zinc binding site 2 out of 2 in the Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid


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 Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn403 b:62.8 occ:1.00 SG B:CYS141 2.0 57.2 1.0 SG B:CYS144 2.1 57.8 1.0 SG B:CYS166 2.3 61.9 1.0 SG B:CYS177 2.5 73.0 1.0 CB B:CYS166 2.8 53.6 1.0 CB B:CYS141 3.0 55.7 1.0 CB B:CYS177 3.3 68.5 1.0 CB B:CYS144 3.5 60.9 1.0 N B:CYS144 3.8 60.6 1.0 CA B:CYS144 4.2 62.4 1.0 CA B:CYS166 4.3 54.5 1.0 CA B:GLY179 4.3 66.6 1.0 N B:GLY179 4.3 68.8 1.0 CB B:LYS143 4.4 77.0 1.0 CA B:CYS141 4.4 55.2 1.0 CA B:CYS177 4.6 67.0 1.0 CG2 B:VAL168 4.7 65.7 1.0 CB B:VAL168 4.8 68.2 1.0 C B:LYS143 4.9 65.2 1.0 CB B:THR146 4.9 53.5 1.0 C B:CYS177 4.9 69.3 1.0 C B:CYS144 4.9 59.6 1.0 C B:CYS141 5.0 53.7 1.0 C B:CYS166 5.0 54.9 1.0 CA B:LYS143 5.0 72.4 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.