Chlorine in PDB 8ak9: Human SIRT6 in Complex with Adp-Ribose and Fragment Isatin

All present enzymatic activity of Human SIRT6 in Complex with Adp-Ribose and Fragment Isatin:
2.3.1.286;

The structure of Human SIRT6 in Complex with Adp-Ribose and Fragment Isatin, PDB code: 8ak9 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)	45.52 / 1.95
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	91.047, 91.047, 143.934, 90, 90, 120
R / Rfree (%)	18.7 / 22.3

The structure of Human SIRT6 in Complex with Adp-Ribose and Fragment Isatin also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Human SIRT6 in Complex with Adp-Ribose and Fragment Isatin (pdb code 8ak9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human SIRT6 in Complex with Adp-Ribose and Fragment Isatin, PDB code: 8ak9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human SIRT6 in Complex with Adp-Ribose and Fragment Isatin


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 Adp-Ribose and Fragment Isatin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:76.1 occ:1.00 O B:HOH538 2.9 50.9 1.0 OE1 A:GLU87 2.9 50.6 1.0 N A:PHE86 3.1 33.2 1.0 CB A:THR85 3.4 41.1 1.0 CD2 A:PHE86 3.6 39.6 1.0 CA A:THR85 3.7 35.7 1.0 CB A:PHE86 3.8 33.0 1.0 C2 B:PEG401 3.8 56.1 1.0 C3 B:PEG401 3.9 63.0 1.0 C A:THR85 3.9 33.8 1.0 CA A:PHE86 4.0 33.3 1.0 CG2 A:THR85 4.0 46.3 1.0 CD A:GLU87 4.1 45.4 1.0 CG A:PHE86 4.1 36.6 1.0 N A:GLU87 4.4 40.1 1.0 O2 B:PEG401 4.4 54.3 1.0 OG1 A:THR85 4.5 41.4 1.0 CG1 A:VAL153 4.5 46.0 1.0 OE2 A:GLU87 4.6 54.9 1.0 CE2 A:PHE86 4.7 35.1 1.0 CG2 A:VAL153 4.7 54.8 1.0 C A:PHE86 4.8 34.0 1.0 C1 B:PEG401 4.8 57.3 1.0

Chlorine binding site 2 out of 2 in the Human SIRT6 in Complex with Adp-Ribose and Fragment Isatin


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 Adp-Ribose and Fragment Isatin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl412 b:93.5 occ:1.00 C3 B:ISN411 3.2 103.4 1.0 C4 B:ISN411 3.2 105.7 1.0 C2 B:ISN411 3.8 107.2 1.0 C5 B:ISN411 3.8 101.6 1.0 CH2 B:TRP71 3.8 63.0 1.0 C6 B:ISN411 4.3 100.0 1.0 C1 B:ISN411 4.3 101.7 1.0 CZ3 B:TRP71 4.5 67.4 1.0 C1 B:PG4405 4.5 90.3 1.0 O1 B:PG4405 4.5 95.7 1.0 CZ2 B:TRP71 4.7 56.9 1.0 CE1 B:PHE64 4.8 51.3 1.0 CG1 B:VAL70 5.0 61.7 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.