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Chlorine in PDB 8cnm: Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose

Enzymatic activity of Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose

All present enzymatic activity of Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose:
2.3.1.286;

Protein crystallography data

The structure of Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose, PDB code: 8cnm 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) 45.68 / 1.88
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 91.359, 91.359, 142.962, 90, 90, 120
R / Rfree (%) 19.3 / 22.7

Other elements in 8cnm:

The structure of Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human SIRT6 in Complex with the Inhibitor S6020 and Adp-Ribose (pdb code 8cnm). 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 the Inhibitor S6020 and Adp-Ribose, PDB code: 8cnm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8cnm

Go back to Chlorine Binding Sites List in 8cnm
Chlorine binding site 1 out of 2 in the Human SIRT6 in Complex with the Inhibitor S6020 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 S6020 and Adp-Ribose within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl408

b:66.6
occ:1.00
O2D B:AR6402 3.7 41.7 1.0
NE2 B:HIS133 4.1 38.2 1.0
CE1 B:HIS133 4.2 39.8 1.0
CD2 B:HIS133 4.2 36.3 1.0
ND1 B:HIS133 4.3 35.6 1.0
CG B:HIS133 4.3 39.1 1.0
CG2 B:ILE219 4.3 55.2 1.0
O B:HOH519 4.6 35.8 1.0
CD1 B:ILE219 4.6 58.1 1.0
O02 B:V7R407 4.9 54.7 1.0
CE3 B:TRP188 5.0 82.1 1.0
CB B:HIS133 5.0 37.2 1.0

Chlorine binding site 2 out of 2 in 8cnm

Go back to Chlorine Binding Sites List in 8cnm
Chlorine binding site 2 out of 2 in the Human SIRT6 in Complex with the Inhibitor S6020 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 S6020 and Adp-Ribose within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl409

b:63.1
occ:1.00
NE2 A:HIS68 3.6 34.4 1.0
N B:ALA79 3.9 55.6 1.0
O B:ALA79 4.0 50.1 1.0
CD2 A:HIS68 4.0 39.9 1.0
CB B:ALA79 4.2 54.4 1.0
CA B:ALA79 4.5 54.3 1.0
C B:ALA79 4.7 50.6 1.0
CB A:PRO67 4.7 34.4 1.0
CE1 A:HIS68 4.8 36.4 1.0
CD2 B:LEU78 4.9 69.7 1.0
C B:LEU78 4.9 54.7 1.0
CB B:LEU78 5.0 63.5 1.0
O A:PRO67 5.0 31.9 1.0

Reference:

W.You, C.Steegborn. Development of Novel Sirtuin 6 Inhibitors and Activators Based on A Protein Crystallography-Based Fragment Screen To Be Published.
Page generated: Sun Jul 13 10:15:32 2025

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