Zinc in PDB 3eyl: Crystal Structure of Xiap BIR3 Domain in Complex with A Smac-Mimetic Compound

The structure of Crystal Structure of Xiap BIR3 Domain in Complex with A Smac-Mimetic Compound, PDB code: 3eyl was solved by F.Cossu, M.Milani, E.Mastrangelo, M.Bolognesi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.11 / 3.00
Space group	I 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	170.423, 170.423, 170.423, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 23.9

The binding sites of Zinc atom in the Crystal Structure of Xiap BIR3 Domain in Complex with A Smac-Mimetic Compound (pdb code 3eyl). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Xiap BIR3 Domain in Complex with A Smac-Mimetic Compound, PDB code: 3eyl:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Xiap BIR3 Domain in Complex with A Smac-Mimetic Compound


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Xiap BIR3 Domain in Complex with A Smac-Mimetic Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn502 b:45.3 occ:1.00 NE2 A:HIS320 2.1 36.6 1.0 SG A:CYS303 2.2 36.4 1.0 SG A:CYS327 2.2 43.7 1.0 SG A:CYS300 2.2 44.0 1.0 CE1 A:HIS320 2.6 39.5 1.0 CB A:CYS327 2.9 42.1 1.0 CB A:CYS300 3.2 41.8 1.0 CB A:CYS303 3.3 39.0 1.0 CD2 A:HIS320 3.4 38.0 1.0 N A:CYS303 3.7 41.1 1.0 ND1 A:HIS320 3.9 35.5 1.0 CA A:CYS303 4.1 40.4 1.0 CA A:CYS327 4.3 42.5 1.0 CG A:HIS320 4.3 34.5 1.0 CB A:HIS302 4.6 39.7 1.0 CA A:CYS300 4.7 38.9 1.0 C A:HIS302 4.8 40.1 1.0 C A:CYS303 4.9 40.2 1.0 N A:GLY304 4.9 38.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Xiap BIR3 Domain in Complex with A Smac-Mimetic Compound


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Xiap BIR3 Domain in Complex with A Smac-Mimetic Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn502 b:45.8 occ:1.00 NE2 B:HIS320 2.1 38.9 1.0 SG B:CYS300 2.2 45.9 1.0 SG B:CYS303 2.3 41.7 1.0 SG B:CYS327 2.4 45.5 1.0 CE1 B:HIS320 2.6 40.0 1.0 CB B:CYS327 3.0 46.5 1.0 CB B:CYS300 3.2 47.6 1.0 CD2 B:HIS320 3.4 41.1 1.0 CB B:CYS303 3.4 44.9 1.0 ND1 B:HIS320 3.8 43.2 1.0 N B:CYS303 3.9 46.2 1.0 CA B:CYS303 4.2 45.1 1.0 CG B:HIS320 4.3 40.3 1.0 CA B:CYS327 4.4 46.8 1.0 CA B:CYS300 4.7 46.8 1.0 CB B:HIS302 4.9 46.2 1.0

F.Cossu, E.Mastrangelo, M.Milani, G.Sorrentino, D.Lecis, D.Delia, L.Manzoni, P.Seneci, C.Scolastico, M.Bolognesi. Designing Smac-Mimetics As Antagonists of Xiap, CIAP1, and CIAP2. Biochem.Biophys.Res.Commun. V. 378 162 2009.
ISSN: ISSN 0006-291X
PubMed: 18992220
DOI: 10.1016/J.BBRC.2008.10.139