Fluorine 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
Chlorine	(Cl)	3 atoms

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

Fluorine 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 Fluorine with other atoms in the F 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:F403 b:52.7 occ:1.00 F30 A:QY3403 0.0 52.7 1.0 C29 A:QY3403 1.3 57.1 1.0 C28 A:QY3403 2.3 50.5 1.0 C24 A:QY3403 2.4 56.5 1.0 C22 A:QY3403 3.0 53.5 1.0 CZ3 A:TRP188 3.1 87.1 1.0 O1D A:AR6401 3.1 26.7 1.0 O2D A:AR6401 3.2 30.9 1.0 CE3 A:TRP188 3.3 91.6 1.0 CH2 A:TRP188 3.5 92.2 1.0 S23 A:QY3403 3.5 52.4 1.0 C27 A:QY3403 3.6 50.2 1.0 C25 A:QY3403 3.7 52.7 1.0 CD2 A:TRP188 3.9 87.8 1.0 C1D A:AR6401 4.0 28.0 1.0 CZ2 A:TRP188 4.1 89.3 1.0 CD1 A:ILE219 4.1 49.5 1.0 C26 A:QY3403 4.1 47.6 1.0 C2D A:AR6401 4.2 29.1 1.0 C21 A:QY3403 4.2 53.1 1.0 CE2 A:TRP188 4.3 90.3 1.0 O4D A:AR6401 4.3 27.1 1.0 CG1 A:ILE219 4.8 45.4 1.0 C4D A:AR6401 4.9 27.4 1.0 CG A:TRP188 4.9 85.5 1.0 C19 A:QY3403 5.0 45.0 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F404 b:76.3 occ:1.00 F30 B:QY3404 0.0 76.3 1.0 C29 B:QY3404 1.3 70.7 1.0 C28 B:QY3404 2.4 67.0 1.0 C24 B:QY3404 2.4 61.6 1.0 CZ3 B:TRP188 2.9 107.7 1.0 C22 B:QY3404 2.9 59.0 1.0 CE3 B:TRP188 3.0 110.1 1.0 CH2 B:TRP188 3.3 108.0 1.0 O1D B:AR6401 3.3 53.1 1.0 S23 B:QY3404 3.5 62.6 1.0 CD2 B:TRP188 3.6 108.7 1.0 C27 B:QY3404 3.6 61.0 1.0 C25 B:QY3404 3.7 61.5 1.0 O2D B:AR6401 3.7 46.1 1.0 CZ2 B:TRP188 3.9 110.4 1.0 CE2 B:TRP188 4.0 110.5 1.0 C21 B:QY3404 4.1 64.5 1.0 C26 B:QY3404 4.2 63.0 1.0 CD1 B:ILE219 4.3 59.3 1.0 C1D B:AR6401 4.4 41.4 1.0 CG B:TRP188 4.6 100.0 1.0 C2D B:AR6401 4.6 40.8 1.0 O4D B:AR6401 4.8 42.9 1.0 C19 B:QY3404 4.9 60.0 1.0 CA B:TRP188 4.9 76.8 1.0 NE1 B:TRP188 5.0 111.1 1.0 C20 B:QY3404 5.0 61.5 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.