Chlorine 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:

Zinc

(Zn)

1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20, PDB code: 5c84:

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl402 b:43.9 occ:0.94 CL A:4YL402 0.0 43.9 0.9 C22 A:4YL402 1.7 41.1 0.9 N21 A:4YL402 2.6 37.6 0.9 C24 A:4YL402 2.7 32.5 0.9 H53 A:4YL402 2.8 33.7 0.9 CE A:LYS297 3.5 47.3 1.0 NZ A:LYS297 3.5 49.0 1.0 CG2 A:THR308 3.7 38.4 1.0 O A:HOH565 3.8 35.2 1.0 C20 A:4YL402 3.9 35.9 0.9 C25 A:4YL402 4.0 29.5 0.9 O A:HOH595 4.0 53.4 1.0 C A:GLY306 4.0 28.0 1.0 O A:HOH577 4.0 44.9 1.0 CD A:LYS297 4.1 38.6 1.0 N A:LEU307 4.2 28.5 1.0 O A:GLY306 4.2 28.6 1.0 CG A:LYS297 4.2 33.9 1.0 CA A:GLY306 4.3 26.2 1.0 C19 A:4YL402 4.4 33.8 0.9 O A:HOH602 4.5 45.4 1.0 H52 A:4YL402 4.6 35.5 0.9 CA A:LEU307 4.6 29.8 1.0 C A:LEU307 4.7 31.6 1.0 N A:THR308 4.8 31.8 1.0 CB A:THR308 4.8 37.5 1.0 OG1 A:THR308 4.9 38.5 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