Fluorine in PDB 5duf: Crystal Structure of M. Tuberculosis ECHA6 Bound to Ligand GSK729A

All present enzymatic activity of Crystal Structure of M. Tuberculosis ECHA6 Bound to Ligand GSK729A:
4.2.1.17;

The structure of Crystal Structure of M. Tuberculosis ECHA6 Bound to Ligand GSK729A, PDB code: 5duf was solved by J.A.G.Cox, G.S.Besra, K.Futterer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.90 / 1.50
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	103.880, 103.880, 54.390, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 18.4

The binding sites of Fluorine atom in the Crystal Structure of M. Tuberculosis ECHA6 Bound to Ligand GSK729A (pdb code 5duf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of M. Tuberculosis ECHA6 Bound to Ligand GSK729A, PDB code: 5duf:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to Ligand GSK729A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of M. Tuberculosis ECHA6 Bound to Ligand GSK729A within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:22.1 occ:1.00 F57 A:G7A301 0.0 22.1 1.0 C13 A:G7A301 1.3 21.9 1.0 F56 A:G7A301 2.1 22.9 1.0 F58 A:G7A301 2.2 22.3 1.0 C3 A:G7A301 2.4 17.4 1.0 H3 A:G7A301 2.6 20.8 1.0 N19 A:G7A301 2.8 19.1 1.0 N4 A:G7A301 2.9 16.7 1.0 OE1 A:GLN103 3.2 16.1 1.0 O A:HOH525 3.2 21.5 1.0 NE2 A:GLN103 3.2 17.5 1.0 O A:HOH469 3.4 23.4 1.0 CD A:GLN103 3.5 15.5 1.0 CD2 A:LEU75 3.5 22.9 1.0 O A:HOH590 3.7 30.3 1.0 C2 A:G7A301 3.7 17.2 1.0 H21 A:G7A301 4.0 20.6 1.0 H22 A:G7A301 4.0 20.6 1.0 OD1 A:ASP131 4.1 16.4 1.0 C18 A:G7A301 4.1 17.9 1.0 CG A:LEU75 4.2 21.8 1.0 C5 A:G7A301 4.2 16.3 1.0 O A:HOH547 4.6 15.2 1.0 H18 A:G7A301 4.7 21.4 1.0 CG A:GLN103 4.8 13.5 1.0 CG A:ASP131 4.8 15.2 1.0 C17 A:G7A301 4.9 19.8 1.0 C1 A:G7A301 4.9 17.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to Ligand GSK729A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of M. Tuberculosis ECHA6 Bound to Ligand GSK729A within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:22.9 occ:1.00 F56 A:G7A301 0.0 22.9 1.0 C13 A:G7A301 1.3 21.9 1.0 F57 A:G7A301 2.1 22.1 1.0 F58 A:G7A301 2.1 22.3 1.0 C3 A:G7A301 2.3 17.4 1.0 H3 A:G7A301 2.6 20.8 1.0 H22 A:G7A301 2.6 20.6 1.0 C2 A:G7A301 2.9 17.2 1.0 NE2 A:HIS79 3.0 15.4 1.0 H21 A:G7A301 3.1 20.6 1.0 OE1 A:GLN103 3.2 16.1 1.0 CD2 A:HIS79 3.2 16.2 1.0 O A:HOH547 3.3 15.2 1.0 CD A:GLN103 3.5 15.5 1.0 CE1 A:HIS79 3.6 16.8 1.0 N4 A:G7A301 3.6 16.7 1.0 CD2 A:LEU75 3.8 22.9 1.0 NE2 A:GLN103 3.8 17.5 1.0 CG A:LEU75 3.9 21.8 1.0 CG A:HIS79 4.0 15.4 1.0 CB A:GLN103 4.0 14.6 1.0 ND1 A:HIS79 4.1 15.2 1.0 CG A:GLN103 4.2 13.5 1.0 N19 A:G7A301 4.2 19.1 1.0 C1 A:G7A301 4.3 17.5 1.0 O A:HOH525 4.6 21.5 1.0 H1 A:G7A301 4.6 20.9 1.0 CD1 A:LEU75 4.7 22.0 1.0 C5 A:G7A301 4.8 16.3 1.0 OD1 A:ASP131 4.9 16.4 1.0 O A:LEU75 5.0 19.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to Ligand GSK729A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of M. Tuberculosis ECHA6 Bound to Ligand GSK729A within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:22.3 occ:1.00 F58 A:G7A301 0.0 22.3 1.0 C13 A:G7A301 1.3 21.9 1.0 F56 A:G7A301 2.1 22.9 1.0 F57 A:G7A301 2.2 22.1 1.0 C3 A:G7A301 2.3 17.4 1.0 H21 A:G7A301 2.5 20.6 1.0 N4 A:G7A301 2.9 16.7 1.0 C2 A:G7A301 2.9 17.2 1.0 N19 A:G7A301 3.2 19.1 1.0 H3 A:G7A301 3.3 20.8 1.0 CG A:LEU75 3.3 21.8 1.0 H22 A:G7A301 3.4 20.6 1.0 CD2 A:LEU75 3.4 22.9 1.0 O A:HOH590 3.5 30.3 1.0 CG1 A:ILE76 3.7 23.4 1.0 N A:ILE76 3.8 20.3 1.0 CB A:LEU75 3.8 22.4 1.0 C5 A:G7A301 3.9 16.3 1.0 C A:LEU75 3.9 21.4 1.0 CD2 A:HIS79 3.9 16.2 1.0 CA A:ILE76 4.0 18.8 1.0 O A:LEU75 4.1 19.3 1.0 C1 A:G7A301 4.3 17.5 1.0 C18 A:G7A301 4.3 17.9 1.0 NE2 A:HIS79 4.4 15.4 1.0 N6 A:G7A301 4.4 16.9 1.0 CA A:LEU75 4.5 21.9 1.0 CB A:ILE76 4.5 21.0 1.0 CD1 A:LEU75 4.6 22.0 1.0 CG A:HIS79 4.6 15.4 1.0 C17 A:G7A301 4.6 19.8 1.0 OE1 A:GLN103 4.7 16.1 1.0 O A:PRO72 4.7 26.7 1.0 O A:HOH547 4.8 15.2 1.0 H12 A:G7A301 4.8 20.2 1.0 H1 A:G7A301 4.9 20.9 1.0 CD1 A:ILE76 4.9 26.6 1.0 O A:HOH525 4.9 21.5 1.0

J.A.Cox, K.A.Abrahams, C.Alemparte, S.Ghidelli-Disse, J.Rullas, I.Angulo-Barturen, A.Singh, S.S.Gurcha, V.Nataraj, S.Bethell, M.J.Remuinan, L.Encinas, P.J.Jervis, N.C.Cammack, A.Bhatt, U.Kruse, M.Bantscheff, K.Futterer, D.Barros, L.Ballell, G.Drewes, G.S.Besra. Thpp Target Assignment Reveals ECHA6 As An Essential Fatty Acid Shuttle in Mycobacteria. Nat Microbiol V. 1 15006 2016.
ISSN: ESSN 2058-5276
PubMed: 27571973
DOI: 10.1038/NMICROBIOL.2015.6