Zinc in PDB 5c84: Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20

The structure of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20, PDB code: 5c84 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)	50.20 / 2.36
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.012, 71.012, 105.942, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 25.9

The structure of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Zinc atom in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 (pdb code 5c84). 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 20, PDB code: 5c84:

Zinc binding site 1 out of 1 in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20


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 20 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:23.5 occ:1.00 NE2 A:HIS320 2.1 21.3 1.0 SG A:CYS303 2.3 22.8 1.0 SG A:CYS300 2.3 26.9 1.0 SG A:CYS327 2.3 24.1 1.0 CE1 A:HIS320 2.9 22.3 1.0 CB A:CYS327 3.1 21.0 1.0 CB A:CYS303 3.2 22.1 1.0 CB A:CYS300 3.2 22.5 1.0 CD2 A:HIS320 3.2 20.2 1.0 N A:CYS303 3.5 23.2 1.0 CA A:CYS303 3.9 23.4 1.0 ND1 A:HIS320 4.1 23.7 1.0 CG A:HIS320 4.3 20.7 1.0 CB A:HIS302 4.5 22.7 1.0 CA A:CYS327 4.5 22.6 1.0 C A:HIS302 4.6 24.7 1.0 CA A:CYS300 4.7 22.3 1.0 CB A:TYR324 4.8 21.5 1.0 C A:CYS303 4.9 21.8 1.0 CA A:HIS302 4.9 23.8 1.0 CB A:TYR329 4.9 20.1 1.0 N A:HIS302 5.0 23.1 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