Zinc in PDB 4mti: Crystal Structure of CIAP1 BIR3 Bound to T3258042

The structure of Crystal Structure of CIAP1 BIR3 Bound to T3258042, PDB code: 4mti was solved by G.P.Snell, D.R.Dougan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	31.137, 68.476, 122.373, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 26.7

The binding sites of Zinc atom in the Crystal Structure of CIAP1 BIR3 Bound to T3258042 (pdb code 4mti). 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 CIAP1 BIR3 Bound to T3258042, PDB code: 4mti:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of CIAP1 BIR3 Bound to T3258042


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 CIAP1 BIR3 Bound to T3258042 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:11.8 occ:1.00 NE2 A:HIS320 2.1 10.6 1.0 SG A:CYS327 2.4 9.4 1.0 SG A:CYS300 2.4 8.1 1.0 SG A:CYS303 2.4 12.0 1.0 CE1 A:HIS320 3.0 10.4 1.0 CB A:CYS300 3.1 8.4 1.0 CB A:CYS327 3.1 10.3 1.0 CB A:CYS303 3.2 12.2 1.0 CD2 A:HIS320 3.2 11.1 1.0 N A:CYS303 3.7 11.4 1.0 CA A:CYS303 4.0 12.4 1.0 ND1 A:HIS320 4.2 10.3 1.0 CG A:HIS320 4.3 10.8 1.0 CB A:CYS302 4.4 11.0 1.0 CA A:CYS327 4.5 11.5 1.0 CA A:CYS300 4.6 8.2 1.0 C A:CYS302 4.8 11.7 1.0 C A:CYS303 4.9 13.1 1.0 CB A:PHE324 5.0 12.2 1.0 CA A:CYS302 5.0 11.1 1.0 N A:CYS302 5.0 10.2 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of CIAP1 BIR3 Bound to T3258042


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 CIAP1 BIR3 Bound to T3258042 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:10.3 occ:1.00 NE2 B:HIS320 2.0 8.7 1.0 SG B:CYS303 2.3 11.1 1.0 SG B:CYS327 2.3 9.1 1.0 SG B:CYS300 2.4 9.0 1.0 CE1 B:HIS320 2.8 8.5 1.0 CB B:CYS327 3.1 9.3 1.0 CB B:CYS300 3.1 9.4 1.0 CD2 B:HIS320 3.1 8.8 1.0 CB B:CYS303 3.2 12.8 1.0 N B:CYS303 3.7 13.3 1.0 ND1 B:HIS320 4.0 8.7 1.0 CA B:CYS303 4.0 14.1 1.0 CG B:HIS320 4.2 8.9 1.0 CB B:CYS302 4.4 12.9 1.0 CA B:CYS327 4.5 10.3 1.0 CA B:CYS300 4.6 9.9 1.0 C B:CYS302 4.7 14.5 1.0 C B:CYS303 4.9 15.3 1.0 CB B:PHE324 4.9 11.5 1.0 CA B:CYS302 4.9 13.8 1.0 N B:CYS302 4.9 12.7 1.0 N B:ASP304 5.0 15.2 1.0

Z.Shiokawa, K.Hashimoto, B.Saito, Y.Oguro, H.Sumi, M.Yabuki, M.Yoshimatsu, Y.Kosugi, Y.Debori, N.Morishita, D.R.Dougan, G.P.Snell, S.Yoshida, T.Ishikawa. Design, Synthesis, and Biological Activities of Novel Hexahydropyrazino[1,2-A]Indole Derivatives As Potent Inhibitors of Apoptosis (Iap) Proteins Antagonists with Improved Membrane Permeability Across MDR1 Expressing Cells. Bioorg.Med.Chem. V. 21 7938 2013.
ISSN: ISSN 0968-0896
PubMed: 24169315
DOI: 10.1016/J.BMC.2013.09.067