Zinc in PDB 5c0l: Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2

The structure of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2, PDB code: 5c0l 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)	71.57 / 2.60
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.571, 71.571, 105.666, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 23.2

The structure of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Zinc atom in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2 (pdb code 5c0l). 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 2, PDB code: 5c0l:

Zinc binding site 1 out of 1 in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:29.2 occ:1.00 NE2 A:HIS320 2.1 30.3 1.0 SG A:CYS300 2.2 29.5 1.0 SG A:CYS303 2.3 27.4 1.0 SG A:CYS327 2.3 32.7 1.0 CE1 A:HIS320 3.0 27.7 1.0 CB A:CYS300 3.1 28.2 1.0 CB A:CYS303 3.1 26.4 1.0 CB A:CYS327 3.2 25.6 1.0 CD2 A:HIS320 3.3 27.5 1.0 N A:CYS303 3.5 24.9 1.0 CA A:CYS303 3.9 26.9 1.0 ND1 A:HIS320 4.1 28.9 1.0 CG A:HIS320 4.3 27.3 1.0 CA A:CYS327 4.5 28.3 1.0 CB A:HIS302 4.5 25.3 1.0 CA A:CYS300 4.6 28.8 1.0 C A:HIS302 4.7 27.4 1.0 C A:CYS303 4.9 28.5 1.0 N A:HIS302 4.9 30.1 1.0 CB A:TYR324 4.9 26.4 1.0 CA A:HIS302 4.9 27.5 1.0 CB A:TYR329 5.0 27.5 1.0 N A:GLY304 5.0 26.2 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