Chlorine in PDB 4bv3: Crystal Structure of SIRT3 in Complex with the Inhibitor Ex-527 and Nad

The structure of Crystal Structure of SIRT3 in Complex with the Inhibitor Ex-527 and Nad, PDB code: 4bv3 was solved by M.Gertz, N.T.T.Nguyen, M.Weyand, C.Steegborn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.83 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.940, 63.380, 66.350, 90.00, 90.00, 90.00
R / Rfree (%)	16.308 / 20.942

The structure of Crystal Structure of SIRT3 in Complex with the Inhibitor Ex-527 and Nad also contains other interesting chemical elements:

Zinc	(Zn)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of SIRT3 in Complex with the Inhibitor Ex-527 and Nad (pdb code 4bv3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of SIRT3 in Complex with the Inhibitor Ex-527 and Nad, PDB code: 4bv3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of SIRT3 in Complex with the Inhibitor Ex-527 and Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of SIRT3 in Complex with the Inhibitor Ex-527 and Nad within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1394 b:15.2 occ:1.00 CL A:OCZ1394 0.0 15.2 1.0 CAB A:OCZ1394 1.9 13.3 1.0 CAC A:OCZ1394 2.8 12.6 1.0 CAA A:OCZ1394 2.9 13.4 1.0 CG2 A:ILE291 3.1 28.6 1.0 CD1 A:PHE180 3.4 20.9 1.0 O A:VAL292 3.7 13.7 1.0 CG A:PHE180 3.7 19.6 1.0 C5N A:NAD1392 3.8 20.5 0.8 CB A:PHE180 3.8 19.4 1.0 CD1 A:PHE293 4.0 18.1 1.0 CE1 A:PHE180 4.0 22.8 1.0 CAD A:OCZ1394 4.1 12.4 1.0 C4N A:NAD1392 4.1 21.1 0.8 CAF A:OCZ1394 4.2 13.2 1.0 CE1 A:PHE293 4.2 20.0 1.0 C A:VAL292 4.3 15.1 1.0 CA A:PHE293 4.4 18.8 1.0 CB A:ILE291 4.5 22.2 1.0 CD2 A:PHE180 4.6 18.9 1.0 CAE A:OCZ1394 4.6 13.1 1.0 N A:PHE293 4.7 16.2 1.0 CA A:PHE180 4.7 18.5 1.0 C6N A:NAD1392 4.7 22.3 0.8 CG A:PHE293 4.8 16.6 1.0 CZ A:PHE180 4.9 20.2 1.0 CD1 A:ILE230 4.9 16.6 1.0 CE1 A:PHE192 4.9 16.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of SIRT3 in Complex with the Inhibitor Ex-527 and Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of SIRT3 in Complex with the Inhibitor Ex-527 and Nad within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1400 b:48.6 occ:1.00 C A:GLY349 3.5 17.2 1.0 N A:PRO350 3.5 17.4 1.0 CD1 A:TRP353 3.6 20.6 1.0 CD A:PRO350 3.7 18.4 1.0 CG A:PRO350 3.8 17.8 1.0 CA A:GLY349 3.9 17.1 1.0 O A:GLY349 3.9 19.9 1.0 CB A:TRP353 4.0 19.9 1.0 CA A:PRO350 4.1 18.2 1.0 CG A:TRP353 4.2 19.4 1.0 CD2 A:HIS354 4.2 26.8 1.0 NA A:NA1399 4.4 40.3 1.0 NE2 A:HIS354 4.6 28.0 1.0 CB A:PRO350 4.7 18.4 1.0 NE1 A:TRP353 4.7 21.1 1.0

M.Gertz, F.Fischer, G.T.T.Nguyen, M.Lakshminarasimhan, M.Schutkowski, M.Weyand, C.Steegborn. Ex-527 Inhibits Sirtuins By Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.Usa V. 110 E2772 2013.
ISSN: ISSN 0027-8424
PubMed: 23840057
DOI: 10.1073/PNAS.1303628110