Fluorine 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:

Chlorine	(Cl)	4 atoms
Zinc	(Zn)	2 atoms

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

Fluorine binding site 1 out of 2 in the Human SIRT6 in Complex with the Inhibitor S6023 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 S6023 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:80.2 occ:1.00 F30 A:QTI403 0.0 80.2 1.0 C29 A:QTI403 1.3 77.7 1.0 C28 A:QTI403 2.3 72.5 1.0 C24 A:QTI403 2.4 76.7 1.0 O1D A:AR6401 2.8 32.6 1.0 C22 A:QTI403 2.9 77.5 1.0 CZ3 A:TRP188 3.0 60.4 1.0 CH2 A:TRP188 3.0 60.8 1.0 O2D A:AR6401 3.1 31.1 1.0 S23 A:QTI403 3.3 78.0 1.0 CE3 A:TRP188 3.3 56.5 1.0 CZ2 A:TRP188 3.4 57.2 1.0 C27 A:QTI403 3.6 73.5 1.0 C25 A:QTI403 3.6 73.4 1.0 CD2 A:TRP188 3.7 57.5 1.0 CE2 A:TRP188 3.7 59.0 1.0 C1D A:AR6401 3.8 33.4 1.0 C2D A:AR6401 4.0 31.2 1.0 C26 A:QTI403 4.1 75.4 1.0 C21 A:QTI403 4.1 77.0 1.0 CD1 A:ILE219 4.1 43.0 1.0 O4D A:AR6401 4.2 31.4 1.0 NE1 A:TRP188 4.7 61.1 1.0 CG A:TRP188 4.7 56.4 1.0 C19 A:QTI403 4.8 69.3 1.0 C4D A:AR6401 4.8 31.3 1.0 NH2 A:ARG65 5.0 31.2 1.0 CG1 A:ILE219 5.0 41.0 1.0 C20 A:QTI403 5.0 77.3 1.0

Fluorine binding site 2 out of 2 in the Human SIRT6 in Complex with the Inhibitor S6023 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 S6023 and Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:F404 b:87.4 occ:1.00 F30 B:QTI404 0.0 87.4 1.0 C29 B:QTI404 1.3 86.4 1.0 C28 B:QTI404 2.3 85.8 1.0 C24 B:QTI404 2.4 88.5 1.0 O1D B:AR6402 2.9 39.5 1.0 CZ3 B:TRP188 2.9 78.3 1.0 C22 B:QTI404 3.0 92.1 1.0 CH2 B:TRP188 3.1 77.0 1.0 CE3 B:TRP188 3.2 78.7 1.0 O2D B:AR6402 3.3 40.4 1.0 S23 B:QTI404 3.5 98.1 1.0 CZ2 B:TRP188 3.6 78.4 1.0 C27 B:QTI404 3.6 84.8 1.0 CD2 B:TRP188 3.6 77.9 1.0 C25 B:QTI404 3.6 86.3 1.0 CE2 B:TRP188 3.8 78.5 1.0 C1D B:AR6402 4.0 39.2 1.0 CD1 B:ILE219 4.0 55.3 1.0 C26 B:QTI404 4.1 84.6 1.0 C2D B:AR6402 4.2 36.3 1.0 C21 B:QTI404 4.2 96.1 1.0 O4D B:AR6402 4.4 38.0 1.0 CG B:TRP188 4.6 73.7 1.0 NE1 B:TRP188 4.8 80.6 1.0 CG1 B:ILE219 4.9 50.0 1.0 C19 B:QTI404 5.0 88.8 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.