Bromine 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:

Zinc

(Zn)

1 atom

The binding sites of Bromine 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 Bromine atom.
In total only one binding site of Bromine was determined in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2, PDB code: 5c0l:

Bromine 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 Bromine with other atoms in the Br 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:Br402 b:47.5 occ:0.77 BR1 A:4WJ402 0.0 47.5 0.8 C2 A:4WJ402 1.9 37.8 0.8 C6 A:4WJ402 2.8 33.3 0.8 C3 A:4WJ402 2.9 34.9 0.8 H14 A:4WJ402 3.1 33.4 0.8 H13 A:4WJ402 3.2 35.7 0.8 CE3 A:TRP323 3.7 31.3 1.0 OH A:TYR324 3.8 36.2 1.0 CD2 A:TRP323 4.0 31.3 1.0 N5 A:4WJ402 4.0 34.3 0.8 O A:GLY306 4.0 31.8 1.0 N4 A:4WJ402 4.0 34.3 0.8 CG A:TRP323 4.2 31.8 1.0 CZ3 A:TRP323 4.3 32.5 1.0 CB A:TRP323 4.4 30.8 1.0 CD2 A:LEU307 4.5 28.8 1.0 O A:HOH506 4.5 30.7 1.0 CZ A:TYR324 4.6 32.8 1.0 CE2 A:TRP323 4.7 33.2 1.0 CE1 A:TYR324 4.9 31.8 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