Zinc in PDB 3oz1: CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC066

The structure of CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC066, PDB code: 3oz1 was solved by F.Cossu, F.Malvezzi, E.Mastrangelo, G.Canevari, M.Bolognesi, M.Milani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.93 / 3.00
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	113.589, 114.630, 92.962, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 25.7

The binding sites of Zinc atom in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC066 (pdb code 3oz1). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC066, PDB code: 3oz1:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC066


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC066 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn501 b:59.6 occ:1.00 NE2 A:HIS320 2.0 54.5 1.0 SG A:CYS303 2.2 65.5 1.0 SG A:CYS327 2.3 63.9 1.0 SG A:CYS300 2.4 59.7 1.0 CE1 A:HIS320 2.8 52.8 1.0 CB A:CYS327 3.1 61.2 1.0 CB A:CYS300 3.1 53.5 1.0 CD2 A:HIS320 3.2 55.3 1.0 CB A:CYS303 3.3 65.1 1.0 N A:CYS303 3.7 64.6 1.0 ND1 A:HIS320 4.0 53.1 1.0 CA A:CYS303 4.0 65.8 1.0 CG A:HIS320 4.2 52.8 1.0 CA A:CYS327 4.5 64.4 1.0 CA A:CYS300 4.6 52.5 1.0 CB A:CYS302 4.6 69.6 1.0 CB A:PHE324 4.8 58.7 1.0 C A:CYS302 4.8 70.6 1.0 C A:CYS303 4.9 72.3 1.0

Zinc binding site 2 out of 4 in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC066


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC066 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn501 b:56.0 occ:1.00 NE2 B:HIS320 2.0 50.9 1.0 SG B:CYS303 2.2 55.3 1.0 SG B:CYS300 2.3 43.2 1.0 SG B:CYS327 2.4 54.2 1.0 CE1 B:HIS320 2.7 50.5 1.0 CB B:CYS300 3.0 38.0 1.0 CB B:CYS327 3.2 50.0 1.0 CD2 B:HIS320 3.2 50.4 1.0 CB B:CYS303 3.3 54.9 1.0 N B:CYS303 3.7 56.2 1.0 ND1 B:HIS320 4.0 50.3 1.0 CA B:CYS303 4.1 56.2 1.0 CG B:HIS320 4.2 48.0 1.0 CA B:CYS300 4.5 38.4 1.0 CA B:CYS327 4.5 52.9 1.0 CB B:CYS302 4.7 64.4 1.0 C B:CYS302 4.8 64.4 1.0 C B:CYS303 4.9 59.7 1.0 CB B:PHE324 4.9 47.1 1.0

Zinc binding site 3 out of 4 in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC066


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC066 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn501 b:53.7 occ:1.00 NE2 C:HIS320 2.0 50.5 1.0 SG C:CYS300 2.2 54.0 1.0 SG C:CYS303 2.2 47.5 1.0 SG C:CYS327 2.3 49.9 1.0 CE1 C:HIS320 2.7 48.6 1.0 CB C:CYS300 3.0 49.2 1.0 CB C:CYS327 3.1 47.5 1.0 CD2 C:HIS320 3.3 50.5 1.0 CB C:CYS303 3.4 48.3 1.0 N C:CYS303 3.8 49.7 1.0 ND1 C:HIS320 4.0 48.0 1.0 CA C:CYS303 4.2 50.2 1.0 CG C:HIS320 4.2 46.6 1.0 CA C:CYS327 4.5 50.7 1.0 CA C:CYS300 4.5 48.4 1.0 CB C:CYS302 4.7 51.1 1.0 CB C:PHE324 4.9 48.9 1.0 C C:CYS302 4.9 55.4 1.0 C C:CYS300 5.0 51.5 1.0

Zinc binding site 4 out of 4 in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC066


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC066 within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn501 b:0.9 occ:1.00 NE2 D:HIS320 1.9 95.3 1.0 SG D:CYS303 2.4 0.4 1.0 SG D:CYS327 2.4 91.0 1.0 SG D:CYS300 2.5 0.9 1.0 CE1 D:HIS320 2.6 96.1 1.0 CD2 D:HIS320 3.2 96.1 1.0 CB D:CYS327 3.2 86.0 1.0 CB D:CYS300 3.4 0.7 1.0 CB D:CYS303 3.5 0.6 1.0 N D:CYS303 3.8 0.3 1.0 ND1 D:HIS320 3.8 98.0 1.0 CG D:HIS320 4.1 96.3 1.0 CA D:CYS303 4.2 0.6 1.0 CA D:CYS327 4.6 85.0 1.0 CB D:CYS302 4.7 0.8 1.0 CA D:CYS300 4.9 0.2 1.0 C D:CYS302 4.9 1.0 1.0 CB D:PHE324 5.0 88.9 1.0

F.Cossu, F.Malvezzi, G.Canevari, E.Mastrangelo, D.Lecis, D.Delia, P.Seneci, C.Scolastico, M.Bolognesi, M.Milani. Recognition of Smac-Mimetic Compounds By the BIR3 Domain of CIAP1 Protein Sci. 2010.
ISSN: ESSN 1469-896X
PubMed: 20954235
DOI: 10.1002/PRO.523