Zinc in PDB 4wvt: Crystal Structure of Xiap-BIR2 Domain Complexed with Ligand Bound

The structure of Crystal Structure of Xiap-BIR2 Domain Complexed with Ligand Bound, PDB code: 4wvt was solved by M.E.Pokross, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.15 / 1.96
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	33.200, 38.530, 56.770, 90.00, 89.83, 90.00
R / Rfree (%)	17.4 / 23

The binding sites of Zinc atom in the Crystal Structure of Xiap-BIR2 Domain Complexed with Ligand Bound (pdb code 4wvt). 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-BIR2 Domain Complexed with Ligand Bound, PDB code: 4wvt:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Xiap-BIR2 Domain Complexed with Ligand Bound


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-BIR2 Domain Complexed with Ligand Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:17.9 occ:1.00 NE2 A:HIS220 2.0 18.1 1.0 SG A:CYS227 2.3 17.4 1.0 SG A:CYS203 2.3 18.1 1.0 SG A:CYS200 2.3 14.2 1.0 CE1 A:HIS220 2.8 17.5 1.0 CB A:CYS200 3.0 10.2 1.0 CB A:CYS227 3.1 13.6 1.0 CB A:CYS203 3.2 14.8 1.0 CD2 A:HIS220 3.2 17.9 1.0 N A:CYS203 3.6 15.2 1.0 CA A:CYS203 4.0 14.8 1.0 ND1 A:HIS220 4.0 18.4 1.0 CG A:HIS220 4.2 17.8 1.0 CA A:CYS227 4.4 13.7 1.0 CA A:CYS200 4.5 10.3 1.0 CB A:ALA202 4.6 15.4 1.0 C A:ALA202 4.8 19.0 1.0 CB A:PHE224 4.8 14.2 1.0 C A:CYS203 4.8 15.9 1.0 N A:GLY204 4.9 12.4 1.0 CB A:PHE229 5.0 13.3 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Xiap-BIR2 Domain Complexed with Ligand Bound


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-BIR2 Domain Complexed with Ligand Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:18.8 occ:1.00 NE2 B:HIS220 2.0 16.3 1.0 SG B:CYS203 2.3 17.0 1.0 SG B:CYS227 2.3 17.3 1.0 SG B:CYS200 2.3 15.5 1.0 CE1 B:HIS220 2.8 15.7 1.0 CB B:CYS200 3.1 11.8 1.0 CB B:CYS227 3.1 13.8 1.0 CB B:CYS203 3.2 14.3 1.0 CD2 B:HIS220 3.2 16.9 1.0 N B:CYS203 3.6 14.4 1.0 CA B:CYS203 4.0 14.2 1.0 ND1 B:HIS220 4.0 16.2 1.0 CG B:HIS220 4.2 16.4 1.0 CA B:CYS227 4.4 14.0 1.0 CA B:CYS200 4.5 11.9 1.0 CB B:ALA202 4.6 11.7 1.0 C B:ALA202 4.8 17.8 1.0 C B:CYS203 4.8 18.5 1.0 CB B:PHE224 4.8 16.3 1.0 N B:GLY204 4.9 14.4 1.0 CB B:PHE229 5.0 14.1 1.0

B.A.Seigal, W.H.Connors, A.Fraley, R.M.Borzilleri, P.H.Carter, S.L.Emanuel, J.Fargnoli, K.S.Kim, M.Lei, J.G.Naglich, M.E.Pokross, S.L.Posy, H.Shen, N.Surti, R.Talbott, Y.Zhang, N.Terrett. The Discovery of Macrocyclic Xiap Antagonists From A Dna-Programmed Chemistry Library, and Their Optimization to Give Lead Compounds with in Vivo Antitumor Activity. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25695766
DOI: 10.1021/JM501892G