Chlorine in PDB 4bv2: Crystal Structure of SIR2 in Complex with the Inhibitor Ex-527, 2'-O-Acetyl-Adp-Ribose and Deacetylated P53-Peptide

The structure of Crystal Structure of SIR2 in Complex with the Inhibitor Ex-527, 2'-O-Acetyl-Adp-Ribose and Deacetylated P53-Peptide, PDB code: 4bv2 was solved by M.Gertz, M.Weyand, C.Steegborn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.47 / 3.30
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	45.950, 45.950, 241.870, 90.00, 90.00, 90.00
R / Rfree (%)	24.52 / 31.781

The structure of Crystal Structure of SIR2 in Complex with the Inhibitor Ex-527, 2'-O-Acetyl-Adp-Ribose and Deacetylated P53-Peptide also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of SIR2 in Complex with the Inhibitor Ex-527, 2'-O-Acetyl-Adp-Ribose and Deacetylated P53-Peptide (pdb code 4bv2). 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 SIR2 in Complex with the Inhibitor Ex-527, 2'-O-Acetyl-Adp-Ribose and Deacetylated P53-Peptide, PDB code: 4bv2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of SIR2 in Complex with the Inhibitor Ex-527, 2'-O-Acetyl-Adp-Ribose and Deacetylated P53-Peptide


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 SIR2 in Complex with the Inhibitor Ex-527, 2'-O-Acetyl-Adp-Ribose and Deacetylated P53-Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1247 b:0.2 occ:1.00 CL A:OCZ1247 0.0 0.2 1.0 CAB A:OCZ1247 1.7 98.2 1.0 CAC A:OCZ1247 2.7 0.5 1.0 CAA A:OCZ1247 2.8 85.0 1.0 CG2 A:ILE159 3.3 89.8 1.0 CAD A:OCZ1247 3.9 97.0 1.0 CAF A:OCZ1247 4.0 81.5 1.0 CD1 A:PHE48 4.2 0.6 1.0 CB A:PHE48 4.4 0.3 1.0 CE1 A:PHE161 4.4 93.5 1.0 CAE A:OCZ1247 4.5 89.3 1.0 CB A:ILE159 4.5 88.0 1.0 CD1 A:ILE159 4.5 94.9 1.0 O6D A:OAD1248 4.6 0.6 1.0 CD1 A:PHE161 4.6 92.8 1.0 CG A:PHE48 4.7 0.8 1.0 CG1 A:ILE159 4.7 89.2 1.0 CD1 A:ILE68 4.8 0.0 1.0 O A:VAL160 4.9 84.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of SIR2 in Complex with the Inhibitor Ex-527, 2'-O-Acetyl-Adp-Ribose and Deacetylated P53-Peptide


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 SIR2 in Complex with the Inhibitor Ex-527, 2'-O-Acetyl-Adp-Ribose and Deacetylated P53-Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1247 b:0.6 occ:1.00 CL B:OCZ1247 0.0 0.6 1.0 CAB B:OCZ1247 1.8 0.8 1.0 CAC B:OCZ1247 2.7 89.6 1.0 CAA B:OCZ1247 2.8 0.8 1.0 CG2 B:ILE159 3.2 89.9 1.0 O6D B:OAD1248 3.4 0.7 1.0 CAD B:OCZ1247 4.0 92.0 1.0 CAF B:OCZ1247 4.0 99.3 1.0 C6D B:OAD1248 4.4 0.4 1.0 CD1 B:PHE48 4.4 0.3 1.0 CB B:ILE159 4.4 91.3 1.0 CAE B:OCZ1247 4.5 93.5 1.0 CB B:PHE48 4.6 0.9 1.0 O B:VAL160 4.7 87.3 1.0 CD1 B:ILE159 4.7 0.8 1.0 CG1 B:ILE159 4.7 92.8 1.0 CE1 B:PHE161 4.8 92.0 1.0 C7D B:OAD1248 4.8 0.5 1.0 CD1 B:ILE100 4.8 93.7 1.0 CG B:PHE48 4.9 0.5 1.0 CD1 B:PHE161 4.9 89.0 1.0 CD1 B:ILE68 4.9 0.4 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