Zinc in PDB 5m6e: Small Molecule Inhibitors of Iap

The structure of Small Molecule Inhibitors of Iap, PDB code: 5m6e was solved by P.A.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.91 / 2.32
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.525, 71.525, 105.693, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 23.9

The structure of Small Molecule Inhibitors of Iap also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Zinc atom in the Small Molecule Inhibitors of Iap (pdb code 5m6e). 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 Small Molecule Inhibitors of Iap, PDB code: 5m6e:

Zinc binding site 1 out of 1 in the Small Molecule Inhibitors of Iap


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Small Molecule Inhibitors of Iap within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:26.4 occ:1.00 NE2 A:HIS320 2.1 27.4 1.0 SG A:CYS303 2.3 25.6 1.0 SG A:CYS300 2.3 28.4 1.0 SG A:CYS327 2.4 25.2 1.0 CE1 A:HIS320 2.9 27.0 1.0 CB A:CYS327 3.1 24.8 1.0 CB A:CYS300 3.2 26.1 1.0 CB A:CYS303 3.2 27.6 1.0 CD2 A:HIS320 3.3 28.4 1.0 N A:CYS303 3.5 30.1 1.0 CA A:CYS303 3.9 29.2 1.0 ND1 A:HIS320 4.1 27.2 1.0 CG A:HIS320 4.3 25.7 1.0 CA A:CYS327 4.5 24.0 1.0 CB A:HIS302 4.5 28.1 1.0 C A:HIS302 4.6 28.1 1.0 CA A:CYS300 4.6 24.5 1.0 CB A:TYR329 4.8 27.3 1.0 C A:CYS303 4.9 27.7 1.0 N A:HIS302 4.9 28.8 1.0 CA A:HIS302 4.9 28.2 1.0 CB A:TYR324 4.9 26.0 1.0

E.Tamanini, I.M.Buck, G.Chessari, E.Chiarparin, J.E.H.Day, M.Frederickson, C.M.Griffiths-Jones, K.Hearn, T.D.Heightman, A.Iqbal, C.N.Johnson, E.J.Lewis, V.Martins, T.Peakman, M.Reader, S.J.Rich, G.A.Ward, P.A.Williams, N.E.Wilsher. Discovery of A Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (CIAP1) and X-Linked Inhibitor of Apoptosis Protein (Xiap). J. Med. Chem. V. 60 4611 2017.
ISSN: ISSN 1520-4804
PubMed: 28492317
DOI: 10.1021/ACS.JMEDCHEM.6B01877