Chlorine in PDB 5c7c: Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18

The structure of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18, PDB code: 5c7c 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)	58.87 / 2.32
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	70.696, 70.696, 106.325, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 28.6

The structure of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 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 18 (pdb code 5c7c). 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 18, PDB code: 5c7c:

Chlorine binding site 1 out of 1 in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18


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 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:43.2 occ:0.92 CL1 A:4YC402 0.0 43.2 0.9 C16 A:4YC402 1.7 39.5 0.9 C18 A:4YC402 2.7 34.4 0.9 C15 A:4YC402 2.7 39.3 0.9 H40 A:4YC402 2.8 38.6 0.9 H41 A:4YC402 2.8 34.4 0.9 CE A:LYS297 3.6 53.0 1.0 CD A:LYS297 3.7 46.0 1.0 CG A:LYS297 3.9 40.8 1.0 C A:GLY306 3.9 29.0 1.0 C19 A:4YC402 4.0 30.4 0.9 C14 A:4YC402 4.0 37.7 0.9 NZ A:LYS297 4.0 59.3 1.0 N A:LEU307 4.1 28.2 1.0 CA A:GLY306 4.1 27.1 1.0 O A:GLY306 4.2 29.3 1.0 O A:HOH587 4.3 39.0 1.0 CB A:THR308 4.3 37.4 1.0 C A:LEU307 4.4 32.1 1.0 C13 A:4YC402 4.5 33.2 0.9 CG2 A:THR308 4.5 38.2 1.0 CA A:LEU307 4.5 29.6 1.0 O A:LEU307 4.6 32.5 1.0 N A:THR308 4.7 33.0 1.0 H39 A:4YC402 4.7 36.7 0.9 O A:HOH581 4.9 54.5 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