Zinc in PDB 5c0k: Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3

The structure of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3, PDB code: 5c0k was solved by G.Chessari, I.M.Buck, J.E.H.Day, P.J.Day, A.Iqbal, C.N.Johnson, E.J.Lewis, V.Martins, D.Miller, M.Reader, D.C.Rees, S.J.Rich, E.Tamanini, M.Vitorino, G.A.Ward, P.A.Williams, G.Williams, N.E.Wilsher, A.J.-A.Woolford, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.29 / 2.20
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.430, 71.430, 104.990, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 22.4

The binding sites of Zinc atom in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 (pdb code 5c0k). 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 Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3, PDB code: 5c0k:

Zinc binding site 1 out of 1 in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:45.6 occ:1.00 NE2 A:HIS320 2.1 48.6 1.0 SG A:CYS303 2.3 44.7 1.0 SG A:CYS300 2.3 46.7 1.0 SG A:CYS327 2.3 45.9 1.0 CE1 A:HIS320 2.9 48.5 1.0 CB A:CYS300 3.1 42.4 1.0 CB A:CYS327 3.1 41.6 1.0 CB A:CYS303 3.3 41.8 1.0 CD2 A:HIS320 3.3 47.9 1.0 N A:CYS303 3.5 44.5 1.0 CA A:CYS303 3.9 43.2 1.0 ND1 A:HIS320 4.1 49.8 1.0 CG A:HIS320 4.3 47.2 1.0 CA A:CYS327 4.4 41.8 1.0 CA A:CYS300 4.6 42.5 1.0 C A:HIS302 4.6 48.3 1.0 CB A:HIS302 4.6 43.9 1.0 CB A:TYR324 4.8 43.7 1.0 C A:CYS303 4.9 48.1 1.0 N A:HIS302 4.9 45.8 1.0 CA A:HIS302 4.9 44.4 1.0 CB A:TYR329 5.0 46.8 1.0 N A:GLY304 5.0 44.6 1.0

G.Chessari, I.M.Buck, J.E.Day, P.J.Day, A.Iqbal, C.N.Johnson, E.J.Lewis, V.Martins, D.Miller, M.Reader, D.C.Rees, S.J.Rich, E.Tamanini, M.Vitorino, G.A.Ward, P.A.Williams, G.Williams, N.E.Wilsher, A.J.Woolford. Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of A Non-Alanine Lead Series with Dual Activity Against CIAP1 and Xiap. J.Med.Chem. V. 58 6574 2015.
ISSN: ISSN 0022-2623
PubMed: 26218264
DOI: 10.1021/ACS.JMEDCHEM.5B00706