Bromine in PDB 4lh6: Crystal Structure of A Liga Inhibitor

All present enzymatic activity of Crystal Structure of A Liga Inhibitor:
6.5.1.2;

The structure of Crystal Structure of A Liga Inhibitor, PDB code: 4lh6 was solved by K.Benenato, H.Wang, H.M.Mcguire, H.Davis, N.Gao, D.B.Prince, H.Jahic, S.S.Stokes, P.A.Boriack-Sjodin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.19 / 1.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	48.955, 104.377, 136.709, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 24.8

The structure of Crystal Structure of A Liga Inhibitor also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of A Liga Inhibitor (pdb code 4lh6). 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 Crystal Structure of A Liga Inhibitor, PDB code: 4lh6:

Bromine binding site 1 out of 1 in the Crystal Structure of A Liga Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of A Liga Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:33.9 occ:0.50 BR1 A:1X7401 0.0 33.9 0.5 C13 A:1X7401 1.9 35.1 1.0 C1 A:1X7401 2.9 35.0 1.0 S12 A:1X7401 3.2 35.7 1.0 O A:TYR87 3.3 32.6 1.0 O A:HOH736 3.5 57.6 1.0 CG A:LEU89 3.8 33.8 1.0 O A:HOH661 3.9 47.4 1.0 OH A:TYR227 3.9 23.4 0.3 O A:HOH699 3.9 42.6 1.0 CA A:SER88 4.1 35.2 1.0 CD2 A:LEU89 4.2 33.6 1.0 C2 A:1X7401 4.2 34.7 1.0 O A:HOH737 4.2 58.5 1.0 N A:LEU89 4.2 33.2 1.0 C A:TYR87 4.3 34.6 1.0 C3 A:1X7401 4.4 34.2 1.0 CD1 A:LEU89 4.4 34.0 1.0 CD1 A:TYR87 4.4 38.1 1.0 CE1 A:TYR87 4.4 39.6 1.0 C A:SER88 4.5 33.4 1.0 OH A:TYR227 4.5 34.6 0.7 N A:SER88 4.7 34.8 1.0 CB A:LEU89 4.8 33.2 1.0 CZ A:TYR227 4.9 23.7 0.3

K.Murphy-Benenato, H.Wang, H.M.Mcguire, H.E.Davis, N.Gao, D.B.Prince, H.Jahic, S.S.Stokes, P.A.Boriack-Sjodin. Identification Through Structure-Based Methods of A Bacterial Nad(+)-Dependent Dna Ligase Inhibitor That Avoids Known Resistance Mutations. Bioorg.Med.Chem.Lett. V. 24 360 2014.
ISSN: ISSN 0960-894X
PubMed: 24287382
DOI: 10.1016/J.BMCL.2013.11.007