Zinc in PDB 2jk7: Xiap BIR3 Bound to A Smac Mimetic

The structure of Xiap BIR3 Bound to A Smac Mimetic, PDB code: 2jk7 was solved by N.G.Saito, J.L.Meagher, J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 2.82
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	115.760, 115.760, 61.790, 90.00, 90.00, 120.00
R / Rfree (%)	22.9 / 27.6

The binding sites of Zinc atom in the Xiap BIR3 Bound to A Smac Mimetic (pdb code 2jk7). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Xiap BIR3 Bound to A Smac Mimetic, PDB code: 2jk7:

Zinc binding site 1 out of 1 in the Xiap BIR3 Bound to A Smac Mimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Xiap BIR3 Bound to A Smac Mimetic within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1347 b:46.7 occ:1.00 SG A:CYS300 2.1 41.4 1.0 NE2 A:HIS320 2.2 44.1 1.0 SG A:CYS303 2.3 42.5 1.0 SG A:CYS327 2.4 41.1 1.0 CE1 A:HIS320 2.7 42.2 1.0 CB A:CYS300 2.9 47.3 1.0 CB A:CYS303 3.2 41.5 1.0 CB A:CYS327 3.3 44.5 1.0 CD2 A:HIS320 3.5 42.9 1.0 N A:CYS303 3.5 42.4 1.0 CA A:CYS303 3.9 41.9 1.0 ND1 A:HIS320 4.0 41.9 1.0 CG A:HIS320 4.3 44.1 1.0 CA A:CYS300 4.3 47.6 1.0 CB A:HIS302 4.6 46.5 1.0 C A:HIS302 4.6 44.0 1.0 N A:GLY304 4.6 44.5 1.0 C A:CYS303 4.7 43.0 1.0 CA A:CYS327 4.7 46.6 1.0 C A:CYS300 4.8 48.0 1.0 O A:CYS300 4.9 48.3 1.0 CA A:HIS302 4.9 44.8 1.0 N A:HIS302 4.9 45.5 1.0

H.Sun, J.A.Stuckey, Z.Nikolovska-Coleska, D.Qin, J.L.Meagher, S.Qiu, J.Lu, C.Yang, N.G.Saito, S.Wang. Structure-Based Design, Synthesis, Evaluation, and Crystallographic Studies of Conformationally Constrained Smac Mimetics As Inhibitors of the X- Linked Inhibitor of Apoptosis Protein (Xiap). J.Med.Chem. V. 51 7169 2008.
ISSN: ISSN 0022-2623
PubMed: 18954041
DOI: 10.1021/JM8006849