Chlorine in PDB 5c7d: Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17

The structure of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17, PDB code: 5c7d 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)	50.39 / 2.25
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.258, 71.258, 105.273, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 25.1

The structure of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17 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 17 (pdb code 5c7d). 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 17, PDB code: 5c7d:

Chlorine binding site 1 out of 1 in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17


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 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:36.8 occ:0.91 CL A:4YF402 0.0 36.8 0.9 C14 A:4YF402 1.7 34.0 0.9 N13 A:4YF402 2.6 34.9 0.9 C16 A:4YF402 2.7 29.0 0.9 H34 A:4YF402 2.8 29.9 0.9 NZ A:LYS297 3.4 44.8 1.0 CE A:LYS297 3.5 41.1 1.0 O A:HOH609 3.6 33.5 1.0 O A:HOH557 3.6 50.4 1.0 CG2 A:THR308 3.7 33.9 1.0 C12 A:4YF402 3.9 30.6 0.9 C17 A:4YF402 3.9 27.7 0.9 CD A:LYS297 4.0 36.6 1.0 C A:GLY306 4.2 23.0 1.0 O A:GLY306 4.3 25.2 1.0 C11 A:4YF402 4.4 31.3 0.9 N A:LEU307 4.4 23.2 1.0 H33 A:4YF402 4.6 31.5 0.9 OG1 A:THR308 4.6 34.4 1.0 CG A:LYS297 4.6 32.0 1.0 CA A:GLY306 4.6 23.4 1.0 CB A:THR308 4.8 34.4 1.0 CA A:LEU307 4.8 25.9 1.0 C A:LEU307 4.8 28.2 1.0 N A:THR308 4.9 29.6 1.0 O A:HOH580 5.0 42.8 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