Chlorine 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:

Zinc	(Zn)	2 atoms
Fluorine	(F)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human SIRT6 in Complex with the Inhibitor S6039 and Adp-Ribose, PDB code: 8bl1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human SIRT6 in Complex with the Inhibitor S6039 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 S6039 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:66.2 occ:1.00 O2 A:PEG404 3.6 59.5 1.0 C3 A:PEG404 3.7 54.0 1.0 C2 A:PEG404 3.7 59.9 1.0 O12 A:QY3403 3.8 40.6 1.0 CE2 A:PHE86 3.8 26.1 1.0 CD2 A:PHE86 4.5 28.7 1.0 C1 A:PEG404 4.7 62.4 1.0 CZ A:PHE86 4.8 29.6 1.0 CE A:MET136 4.9 79.8 1.0 C4 A:PEG404 5.0 56.3 1.0

Chlorine binding site 2 out of 3 in the Human SIRT6 in Complex with the Inhibitor S6039 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 S6039 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:54.2 occ:1.00 NE A:ARG103 3.4 57.3 1.0 CG A:ARG103 3.5 43.7 1.0 CB A:ARG103 3.8 39.7 1.0 CB A:LEU286 3.9 42.5 1.0 CG A:LEU289 3.9 29.9 1.0 CD A:ARG103 3.9 51.9 1.0 CD1 A:LEU289 3.9 30.8 1.0 CD1 A:LEU286 3.9 44.6 1.0 CD2 A:LEU289 4.2 28.6 1.0 O A:PRO287 4.4 39.1 1.0 CZ A:ARG103 4.4 61.4 1.0 CA A:ARG103 4.4 36.2 1.0 NH1 A:ARG103 4.4 70.9 1.0 CG A:LEU286 4.5 41.9 1.0 O A:ARG103 4.6 31.5 1.0 O A:HOH508 4.9 46.2 1.0 CA A:LEU286 5.0 40.1 1.0

Chlorine binding site 3 out of 3 in the Human SIRT6 in Complex with the Inhibitor S6039 and Adp-Ribose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human SIRT6 in Complex with the Inhibitor S6039 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl409 b:57.1 occ:1.00 CD B:ARG103 3.1 53.7 1.0 CD1 B:LEU289 3.8 50.9 1.0 CG B:ARG103 3.8 45.1 1.0 CG B:LEU289 3.8 46.4 1.0 CD1 B:LEU286 3.8 66.5 1.0 NH1 B:ARG103 3.9 64.4 1.0 CB B:LEU286 3.9 55.7 1.0 CB B:ARG103 4.0 43.7 1.0 CD2 B:LEU289 4.1 43.8 1.0 NE B:ARG103 4.3 53.1 1.0 O B:PRO287 4.4 49.6 1.0 CG B:LEU286 4.5 61.2 1.0 CZ B:ARG103 4.5 59.0 1.0 CA B:ARG103 4.7 39.5 1.0 O B:ARG103 4.9 42.9 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.