Fluorine in PDB 5mxv: Structure of Transcriptional Regulatory Repressor Protein - Ethr From Mycobacterium Tuberculosis in Complex with Compound GSK1107112A at 1.63A Resolution

The structure of Structure of Transcriptional Regulatory Repressor Protein - Ethr From Mycobacterium Tuberculosis in Complex with Compound GSK1107112A at 1.63A Resolution, PDB code: 5mxv 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)	85.72 / 1.63
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	121.230, 121.230, 33.842, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 19.2

The structure of Structure of Transcriptional Regulatory Repressor Protein - Ethr From Mycobacterium Tuberculosis in Complex with Compound GSK1107112A at 1.63A Resolution also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Structure of Transcriptional Regulatory Repressor Protein - Ethr From Mycobacterium Tuberculosis in Complex with Compound GSK1107112A at 1.63A Resolution (pdb code 5mxv). 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 GSK1107112A at 1.63A Resolution, PDB code: 5mxv:

Fluorine binding site 1 out of 1 in the Structure of Transcriptional Regulatory Repressor Protein - Ethr From Mycobacterium Tuberculosis in Complex with Compound GSK1107112A at 1.63A 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 GSK1107112A at 1.63A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:51.2 occ:1.00 F18 A:K3T301 0.0 51.2 1.0 C17 A:K3T301 1.3 42.0 1.0 C16 A:K3T301 2.3 34.5 1.0 C01 A:K3T301 2.4 34.8 1.0 CE3 A:TRP103 3.4 26.2 1.0 CZ3 A:TRP103 3.5 24.8 1.0 C15 A:K3T301 3.5 30.3 1.0 C02 A:K3T301 3.6 29.9 1.0 O A:HOH485 3.9 62.7 1.0 C03 A:K3T301 4.1 25.0 1.0 O A:MET102 4.1 31.4 1.0 CD2 A:TRP103 4.1 25.1 1.0 O A:HOH450 4.3 56.6 1.0 CA A:TRP103 4.4 22.9 1.0 CH2 A:TRP103 4.4 26.7 1.0 CG A:MET102 4.4 41.1 1.0 CG1 A:VAL152 4.6 29.4 1.0 C A:MET102 4.7 30.7 1.0 CA A:GLY106 4.7 24.6 1.0 CG2 A:VAL152 4.8 29.6 1.0 N A:TRP103 4.8 25.6 1.0 CE2 A:TRP103 4.9 27.3 1.0 CE2 A:TYR148 4.9 38.0 1.0 CG A:TRP103 4.9 25.1 1.0 CB A:VAL152 4.9 26.2 1.0 O A:TRP103 5.0 22.4 1.0 CZ2 A:TRP103 5.0 30.0 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