Chlorine in PDB 4ubw: Apo Structure of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis

The structure of Apo Structure of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis, PDB code: 4ubw was solved by C.M.Schaefer, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.29 / 2.70
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	128.250, 128.250, 114.010, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 24.8

The structure of Apo Structure of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Apo Structure of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis (pdb code 4ubw). 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 Apo Structure of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis, PDB code: 4ubw:

Chlorine binding site 1 out of 1 in the Apo Structure of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Apo Structure of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl413 b:49.6 occ:1.00 C3 B:GOL401 3.4 73.9 1.0 O B:HOH555 3.5 44.3 1.0 CG B:GLU175 3.5 42.7 1.0 NH2 B:ARG179 3.7 48.8 1.0 CZ B:ARG179 3.7 47.2 1.0 CE1 B:PHE172 3.8 51.9 1.0 NE B:ARG179 3.8 45.2 1.0 CE B:MET333 4.1 43.5 1.0 CD1 B:PHE172 4.1 52.5 1.0 CB B:GLU175 4.1 41.1 1.0 O3 B:GOL401 4.3 68.5 1.0 NH1 B:ARG179 4.4 48.8 1.0 O B:VAL336 4.4 42.4 1.0 CZ B:PHE172 4.4 51.9 1.0 C2 B:GOL401 4.6 76.1 1.0 CD B:ARG179 4.6 41.2 1.0 C1 B:GOL401 4.6 74.1 1.0 O1 B:GOL401 4.6 71.8 1.0 O B:PHE172 4.7 46.2 1.0 C B:GLU175 4.7 44.0 1.0 N B:SER176 4.8 45.1 1.0 CD B:GLU175 4.8 45.1 1.0 O B:MET333 4.9 42.5 1.0 CG B:PHE172 5.0 49.2 1.0 O B:GLU175 5.0 43.8 1.0

C.M.Schaefer, R.Lu, N.M.Nesbitt, J.Schiebel, N.S.Sampson, C.Kisker. FADA5 A Thiolase From Mycobacterium Tuberculosis: A Steroid-Binding Pocket Reveals the Potential For Drug Development Against Tuberculosis. Structure 2014.
ISSN: ISSN 0969-2126
PubMed: 25482540
DOI: 10.1016/J.STR.2014.10.010