Chlorine 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:

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

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose, PDB code: 8bl0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human SIRT6 in Complex with the Inhibitor S6023 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 S6023 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:53.5 occ:1.00 O A:HOH542 2.3 46.3 1.0 CD A:ARG103 2.8 49.3 1.0 CG A:ARG103 3.7 37.1 1.0 CD1 A:LEU289 3.8 39.7 1.0 CB A:LEU286 3.8 45.1 1.0 CD1 A:LEU286 3.8 49.1 1.0 CB A:ARG103 3.9 32.4 1.0 CG A:LEU289 3.9 38.0 1.0 NE A:ARG103 3.9 51.7 1.0 O A:PRO287 4.2 42.7 1.0 CD2 A:LEU289 4.4 38.4 1.0 CG A:LEU286 4.5 49.3 1.0 CA A:ARG103 4.6 30.7 1.0 O A:HOH599 4.6 48.8 1.0 CZ A:ARG103 4.8 53.8 1.0 NH2 A:ARG103 4.9 56.3 1.0 O A:ARG103 5.0 32.7 1.0 O A:HOH563 5.0 42.7 1.0 CA A:LEU286 5.0 45.4 1.0

Chlorine binding site 2 out of 4 in the Human SIRT6 in Complex with the Inhibitor S6023 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 S6023 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:73.5 occ:1.00 N A:PHE86 3.1 29.2 1.0 OE1 A:GLU87 3.3 42.8 1.0 C2 B:PEG401 3.4 66.2 1.0 CD2 A:PHE86 3.5 41.7 1.0 CB A:THR85 3.7 31.3 1.0 CA A:THR85 3.8 29.9 1.0 C3 B:PEG401 3.8 76.7 1.0 C A:THR85 3.9 30.1 1.0 CB A:PHE86 3.9 31.7 1.0 CA A:PHE86 4.1 28.6 1.0 O2 B:PEG401 4.1 72.5 1.0 CG A:PHE86 4.1 36.6 1.0 CG2 A:THR85 4.4 36.0 1.0 CE2 A:PHE86 4.4 39.4 1.0 C1 B:PEG401 4.5 68.2 1.0 CD A:GLU87 4.5 41.3 1.0 N A:GLU87 4.7 33.5 1.0 OG1 A:THR85 4.7 32.2 1.0 CG1 A:VAL153 4.8 40.3 1.0 C A:PHE86 4.9 30.5 1.0 OE2 A:GLU87 4.9 40.6 1.0

Chlorine binding site 3 out of 4 in the Human SIRT6 in Complex with the Inhibitor S6023 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 S6023 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:84.5 occ:1.00 CB A:MET157 3.4 47.0 1.0 C20 A:QTI403 3.6 77.3 1.0 N A:GLY158 4.0 42.4 1.0 CG A:ASP187 4.0 55.3 1.0 OD1 A:ASP187 4.1 62.4 1.0 OD2 A:ASP187 4.1 59.2 1.0 C A:MET157 4.1 43.6 1.0 SD A:MET157 4.2 64.3 1.0 O A:LEU186 4.3 36.4 1.0 C18 A:QTI403 4.4 62.4 1.0 C19 A:QTI403 4.4 69.3 1.0 CA A:GLY158 4.4 41.1 1.0 CA A:MET157 4.4 43.2 1.0 CG A:MET157 4.4 55.9 1.0 CA A:ASP187 4.5 44.3 1.0 CB A:ASP187 4.6 49.8 1.0 CG2 A:ILE185 4.6 35.4 1.0 C21 A:QTI403 4.6 77.0 1.0 O A:MET157 4.6 44.9 1.0 N A:ASP187 4.8 42.7 1.0 C A:LEU186 4.9 40.8 1.0 O A:ILE185 4.9 40.3 1.0

Chlorine binding site 4 out of 4 in the Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human SIRT6 in Complex with the Inhibitor S6023 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl410 b:60.5 occ:1.00 O B:HOH505 2.7 45.8 1.0 O B:HOH600 2.9 44.3 1.0 CD B:ARG103 2.9 54.3 1.0 O B:HOH599 3.1 47.3 1.0 CG B:ARG103 3.7 43.3 1.0 CB B:LEU286 3.8 65.3 1.0 CD1 B:LEU289 3.8 43.7 1.0 CG B:LEU289 3.9 43.2 1.0 CB B:ARG103 3.9 40.4 1.0 CD1 B:LEU286 3.9 72.8 1.0 O B:HOH544 4.0 43.9 1.0 NE B:ARG103 4.1 57.8 1.0 O B:PRO287 4.1 57.2 1.0 CD2 B:LEU289 4.3 41.9 1.0 CG B:LEU286 4.5 71.9 1.0 CA B:ARG103 4.6 35.4 1.0 O B:ARG103 4.8 36.8 1.0 CA B:LEU286 4.9 64.4 1.0 CZ B:ARG103 4.9 59.1 1.0 C B:LEU286 5.0 58.2 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.