Bromine in PDB 4glx: Dna Ligase A in Complex with Inhibitor

All present enzymatic activity of Dna Ligase A in Complex with Inhibitor:
6.5.1.2;

The structure of Dna Ligase A in Complex with Inhibitor, PDB code: 4glx was solved by L.Prade, R.Lange, N.Tidten-Luksch, A.Chambovey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.73 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	110.990, 100.140, 86.570, 90.00, 105.50, 90.00
R / Rfree (%)	20.1 / 25

The structure of Dna Ligase A in Complex with Inhibitor also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Zinc	(Zn)	1 atom

The binding sites of Bromine atom in the Dna Ligase A in Complex with Inhibitor (pdb code 4glx). 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 Dna Ligase A in Complex with Inhibitor, PDB code: 4glx:

Bromine binding site 1 out of 1 in the Dna Ligase A in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Dna Ligase A in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br603 b:45.1 occ:1.00 BR1 A:0XS603 0.0 45.1 1.0 C2 A:0XS603 1.9 27.5 1.0 F9 A:0XS603 2.8 29.6 1.0 C3 A:0XS603 2.9 25.8 1.0 C4 A:0XS603 2.9 22.1 1.0 C6 A:0XS603 3.1 28.8 1.0 F10 A:0XS603 3.4 36.0 1.0 O A:LEU80 3.4 20.2 1.0 C A:LEU80 4.0 20.3 1.0 O A:SER81 4.0 17.1 1.0 O A:HOH783 4.0 16.5 1.0 N5 A:0XS603 4.2 21.4 1.0 O A:HOH755 4.2 18.6 1.0 C7 A:0XS603 4.2 17.4 1.0 CG A:LEU82 4.3 13.7 1.0 CD2 A:LEU82 4.3 13.2 1.0 C A:SER81 4.4 16.3 1.0 O A:HOH736 4.4 11.4 1.0 F11 A:0XS603 4.4 30.2 1.0 N A:SER81 4.6 17.5 1.0 N A:LEU80 4.6 17.9 1.0 O A:HOH771 4.7 16.8 1.0 C8 A:0XS603 4.7 18.3 1.0 CA A:SER81 4.8 17.7 1.0 CA A:LEU80 4.8 20.3 1.0 CD A:PRO307 4.9 16.7 1.0 N A:LEU82 4.9 15.4 1.0 O D:HOH102 4.9 18.8 1.0 CG A:PRO307 5.0 16.3 1.0 CE1 A:TYR225 5.0 8.8 1.0

J.P.Surivet, R.Lange, C.Hubschwerlen, W.Keck, J.L.Specklin, D.Ritz, D.Bur, H.Locher, P.Seiler, D.S.Strasser, L.Prade, C.Kohl, C.Schmitt, G.Chapoux, E.Ilhan, N.Ekambaram, A.Athanasiou, A.Knezevic, D.Sabato, A.Chambovey, M.Gaertner, M.Enderlin, M.Boehme, V.Sippel, P.Wyss. Structure-Guided Design, Synthesis and Biological Evaluation of Novel Dna Ligase Inhibitors with in Vitro and in Vivo Anti-Staphylococcal Activity. Bioorg.Med.Chem.Lett. V. 22 6705 2012.
ISSN: ISSN 0960-894X
PubMed: 23006603
DOI: 10.1016/J.BMCL.2012.08.094