Fluorine in PDB 5myr: Structure of Transcriptional Regulatory Repressor Protein - Ethr From Mycobacterium Tuberculosis in Complex with Compound GSK735816A at 1.83A Resolution

The structure of Structure of Transcriptional Regulatory Repressor Protein - Ethr From Mycobacterium Tuberculosis in Complex with Compound GSK735816A at 1.83A Resolution, PDB code: 5myr was solved by M.Blaszczyk, V.Mendes, G.Mugumbate, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	85.82 / 1.83
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	121.363, 121.363, 33.699, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.3

The binding sites of Fluorine atom in the Structure of Transcriptional Regulatory Repressor Protein - Ethr From Mycobacterium Tuberculosis in Complex with Compound GSK735816A at 1.83A Resolution (pdb code 5myr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of Transcriptional Regulatory Repressor Protein - Ethr From Mycobacterium Tuberculosis in Complex with Compound GSK735816A at 1.83A Resolution, PDB code: 5myr:

Fluorine binding site 1 out of 1 in the Structure of Transcriptional Regulatory Repressor Protein - Ethr From Mycobacterium Tuberculosis in Complex with Compound GSK735816A at 1.83A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Transcriptional Regulatory Repressor Protein - Ethr From Mycobacterium Tuberculosis in Complex with Compound GSK735816A at 1.83A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:62.8 occ:1.00 F22 A:UDY301 0.0 62.8 1.0 C18 A:UDY301 1.4 65.9 1.0 C19 A:UDY301 2.4 66.5 1.0 C17 A:UDY301 2.4 63.6 1.0 C16 A:UDY301 3.7 53.5 1.0 C20 A:UDY301 3.7 63.0 1.0 CA A:GLY106 3.8 24.5 1.0 CE3 A:TRP103 3.9 25.1 1.0 O A:HOH418 3.9 49.2 1.0 O A:MET102 4.0 32.4 1.0 CZ3 A:TRP103 4.0 25.4 1.0 C15 A:UDY301 4.2 54.5 1.0 N A:GLY106 4.4 23.9 1.0 CE2 A:TYR148 4.4 37.7 1.0 CA A:TRP103 4.5 23.7 1.0 O A:TRP103 4.7 21.8 1.0 CD2 A:TRP103 4.7 25.1 1.0 C A:GLY106 4.7 21.3 1.0 C A:MET102 4.8 33.1 1.0 CG A:MET102 4.8 46.0 1.0 CD1 A:LEU87 4.8 42.8 1.0 CH2 A:TRP103 5.0 26.7 1.0

G.Mugumbate, V.Mendes, M.Blaszczyk, M.Sabbah, G.Papadatos, J.Lelievre, L.Ballell, D.Barros, C.Abell, T.L.Blundell, J.P.Overington. Target Identification of Mycobacterium Tuberculosis Phenotypic Hits Using A Concerted Chemogenomic, Biophysical, and Structural Approach. Front Pharmacol V. 8 681 2017.
ISSN: ISSN 1663-9812
PubMed: 29018348
DOI: 10.3389/FPHAR.2017.00681