Zinc in PDB 3mup: CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037

The structure of CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037, PDB code: 3mup was solved by F.Cossu, F.Malvezzi, G.Canevari, M.Milani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.27 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.630, 79.790, 98.410, 90.00, 92.48, 90.00
R / Rfree (%)	22.6 / 28.8

The binding sites of Zinc atom in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037 (pdb code 3mup). 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 SMAC037, PDB code: 3mup:
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 SMAC037


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 SMAC037 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1 b:36.0 occ:1.00 NE2 A:HIS320 2.1 36.5 1.0 SG A:CYS327 2.4 29.6 1.0 SG A:CYS303 2.4 35.5 1.0 SG A:CYS300 2.4 28.7 1.0 CE1 A:HIS320 2.9 35.8 1.0 CB A:CYS300 3.1 24.0 1.0 CB A:CYS327 3.2 26.7 1.0 CD2 A:HIS320 3.3 36.5 1.0 CB A:CYS303 3.4 34.6 1.0 N A:CYS303 3.8 35.4 1.0 ND1 A:HIS320 4.1 35.8 1.0 CA A:CYS303 4.2 35.8 1.0 CG A:HIS320 4.3 34.1 1.0 CB A:CYS302 4.5 33.4 1.0 CA A:CYS327 4.6 29.6 1.0 CA A:CYS300 4.6 24.3 1.0 CB A:PHE324 4.8 30.9 1.0 C A:CYS302 4.9 38.9 1.0

Zinc binding site 2 out of 4 in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037


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 SMAC037 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:33.2 occ:1.00 SG B:CYS327 2.2 30.9 1.0 NE2 B:HIS320 2.2 32.1 1.0 SG B:CYS300 2.4 38.9 1.0 SG B:CYS303 2.4 35.4 1.0 CE1 B:HIS320 2.9 31.3 1.0 CB B:CYS327 3.0 28.0 1.0 CB B:CYS300 3.2 32.2 1.0 CB B:CYS303 3.3 34.6 1.0 CD2 B:HIS320 3.5 31.3 1.0 N B:CYS303 3.7 35.6 1.0 CA B:CYS303 4.1 35.5 1.0 ND1 B:HIS320 4.1 31.1 1.0 CB B:CYS302 4.4 38.9 1.0 CG B:HIS320 4.4 29.6 1.0 CA B:CYS327 4.4 31.0 1.0 CA B:CYS300 4.6 31.2 1.0 C B:CYS302 4.7 41.7 1.0 C B:CYS303 4.9 41.0 1.0 CB B:PHE324 4.9 27.5 1.0 CA B:CYS302 4.9 39.3 1.0 CB B:PHE329 5.0 31.5 1.0

Zinc binding site 3 out of 4 in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037


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 SMAC037 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn3 b:39.3 occ:1.00 NE2 C:HIS320 2.3 31.8 1.0 SG C:CYS327 2.3 33.4 1.0 SG C:CYS300 2.3 39.8 1.0 SG C:CYS303 2.3 41.0 1.0 CE1 C:HIS320 3.0 31.7 1.0 CB C:CYS300 3.1 34.8 1.0 CB C:CYS327 3.1 29.5 1.0 CB C:CYS303 3.2 38.4 1.0 CD2 C:HIS320 3.5 31.4 1.0 N C:CYS303 3.6 37.9 1.0 CA C:CYS303 4.0 38.4 1.0 ND1 C:HIS320 4.2 32.0 1.0 CB C:CYS302 4.5 39.1 1.0 CG C:HIS320 4.5 30.1 1.0 CA C:CYS327 4.5 30.8 1.0 CA C:CYS300 4.6 34.5 1.0 C C:CYS302 4.7 42.4 1.0 C C:CYS303 4.8 40.6 1.0 CB C:PHE324 4.9 30.7 1.0 CA C:CYS302 5.0 38.6 1.0

Zinc binding site 4 out of 4 in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037


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 SMAC037 within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn4 b:38.5 occ:1.00 NE2 D:HIS320 2.2 25.6 1.0 SG D:CYS327 2.3 34.6 1.0 SG D:CYS303 2.3 40.0 1.0 SG D:CYS300 2.4 33.0 1.0 CE1 D:HIS320 2.9 25.6 1.0 CB D:CYS327 3.0 30.6 1.0 CB D:CYS300 3.2 29.2 1.0 CB D:CYS303 3.2 37.1 1.0 CD2 D:HIS320 3.4 25.3 1.0 N D:CYS303 3.7 37.3 1.0 CA D:CYS303 4.0 37.1 1.0 ND1 D:HIS320 4.1 26.0 1.0 CG D:HIS320 4.4 24.2 1.0 CA D:CYS327 4.4 31.6 1.0 CB D:CYS302 4.5 41.7 1.0 CA D:CYS300 4.6 29.9 1.0 C D:CYS302 4.8 42.8 1.0 CB D:PHE324 4.8 35.5 1.0 C D:CYS303 4.9 39.9 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 Bir Domain of CIAP1 Protein Sci. V. 19 2418 2010.
ISSN: ISSN 0961-8368
PubMed: 20954235
DOI: 10.1002/PRO.523