Bromine in PDB 5dy4: Crystal Structure of Human SIRT2 in Complex with A Brominated 2ND Generation Sirreal Inhibitor and Nad+

The structure of Crystal Structure of Human SIRT2 in Complex with A Brominated 2ND Generation Sirreal Inhibitor and Nad+, PDB code: 5dy4 was solved by T.Rumpf, S.Gerhardt, O.Einsle, M.Jung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.78 / 1.77
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.303, 55.432, 96.176, 90.00, 114.91, 90.00
R / Rfree (%)	17.5 / 21.3

The structure of Crystal Structure of Human SIRT2 in Complex with A Brominated 2ND Generation Sirreal Inhibitor and Nad+ also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Bromine atom in the Crystal Structure of Human SIRT2 in Complex with A Brominated 2ND Generation Sirreal Inhibitor and Nad+ (pdb code 5dy4). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Human SIRT2 in Complex with A Brominated 2ND Generation Sirreal Inhibitor and Nad+, PDB code: 5dy4:

Bromine binding site 1 out of 1 in the Crystal Structure of Human SIRT2 in Complex with A Brominated 2ND Generation Sirreal Inhibitor and Nad+


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human SIRT2 in Complex with A Brominated 2ND Generation Sirreal Inhibitor and Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:29.1 occ:1.00 BR A:5GN402 0.0 29.1 1.0 C12 A:5GN402 1.9 25.8 1.0 C11 A:5GN402 2.8 25.3 1.0 C13 A:5GN402 2.8 28.0 1.0 O2D A:NAD403 2.9 28.7 1.0 O3D A:NAD403 3.7 29.5 1.0 CG2 A:ILE169 3.7 24.4 1.0 CD1 A:ILE169 3.9 27.2 1.0 C2D A:NAD403 3.9 28.4 1.0 C1D A:NAD403 4.0 27.6 1.0 C14 A:5GN402 4.1 26.3 1.0 C10 A:5GN402 4.2 27.5 1.0 CB A:HIS187 4.3 23.7 1.0 C3D A:NAD403 4.4 28.4 1.0 ND1 A:HIS187 4.4 25.4 1.0 CG1 A:ILE169 4.6 25.2 1.0 C9 A:5GN402 4.7 27.1 1.0 O A:HIS187 4.7 24.5 1.0 CB A:ILE169 4.8 24.1 1.0 CG A:HIS187 4.8 24.7 1.0 O A:GLN167 4.8 22.9 1.0 O4D A:NAD403 4.9 27.9 1.0 N1N A:NAD403 4.9 26.9 1.0

M.Schiedel, T.Rumpf, B.Karaman, A.Lehotzky, J.Olah, S.Gerhardt, J.Ovadi, W.Sippl, O.Einsle, M.Jung. Aminothiazoles As Potent and Selective SIRT2 Inhibitors: A Structure-Activity Relationship Study. J.Med.Chem. V. 59 1599 2016.
ISSN: ISSN 0022-2623
PubMed: 26696402
DOI: 10.1021/ACS.JMEDCHEM.5B01517