Fluorine in PDB 6b3t: Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with A 1,2,4-Triazino[5,6B]Indole-3-Thioether Inhibitor Analogue 39B

The structure of Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with A 1,2,4-Triazino[5,6B]Indole-3-Thioether Inhibitor Analogue 39B, PDB code: 6b3t was solved by C.S.Gajadeera, C.Hou, S.Garneau-Tsodikova, H.X.Ngo, O.V.Tsodikov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.00 / 2.40
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	175.547, 175.547, 120.722, 90.00, 90.00, 120.00
R / Rfree (%)	21.6 / 23.1

The structure of Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with A 1,2,4-Triazino[5,6B]Indole-3-Thioether Inhibitor Analogue 39B also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with A 1,2,4-Triazino[5,6B]Indole-3-Thioether Inhibitor Analogue 39B (pdb code 6b3t). 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 Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with A 1,2,4-Triazino[5,6B]Indole-3-Thioether Inhibitor Analogue 39B, PDB code: 6b3t:

Fluorine binding site 1 out of 1 in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with A 1,2,4-Triazino[5,6B]Indole-3-Thioether Inhibitor Analogue 39B


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 Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with A 1,2,4-Triazino[5,6B]Indole-3-Thioether Inhibitor Analogue 39B within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:38.7 occ:1.00 F A:CJ7502 0.0 38.7 1.0 C4 A:CJ7502 1.3 38.8 1.0 C3 A:CJ7502 2.4 38.7 1.0 C5 A:CJ7502 2.4 39.0 1.0 CG A:ARG37 3.3 44.5 1.0 CA A:ARG37 3.4 41.5 1.0 CB A:ARG37 3.6 43.1 1.0 CD2 A:LEU63 3.6 34.1 1.0 C6 A:CJ7502 3.6 39.5 1.0 CZ3 A:TRP13 3.6 42.0 1.0 C2 A:CJ7502 3.7 39.0 1.0 CH2 A:TRP13 3.7 42.0 1.0 CG2 A:VAL40 3.8 36.1 1.0 N A:ARG37 3.8 40.4 1.0 C1 A:CJ7502 4.2 39.4 1.0 O A:ALA33 4.2 41.6 1.0 C A:TRP36 4.3 39.4 1.0 CD1 A:PHE84 4.5 34.3 1.0 O A:TRP36 4.6 39.4 1.0 CD1 A:LEU63 4.7 34.3 1.0 CD A:ARG37 4.7 45.4 1.0 CE1 A:PHE84 4.7 34.2 1.0 CG A:PHE84 4.7 34.3 1.0 C A:ARG37 4.8 41.0 1.0 CB A:TRP36 4.8 37.8 1.0 CG A:LEU63 4.8 34.1 1.0 CE3 A:TRP13 4.9 42.2 1.0 CZ2 A:TRP13 4.9 42.2 1.0 C7 A:CJ7502 4.9 40.2 1.0 CB A:VAL40 4.9 36.2 1.0

H.X.Ngo, K.D.Green, C.S.Gajadeera, M.J.Willby, S.Y.L.Holbrook, C.Hou, A.Garzan, A.S.Mayhoub, J.E.Posey, O.V.Tsodikov, S.Garneau-Tsodikova. Potent 1,2,4-Triazino[5,6 B]Indole-3-Thioether Inhibitors of the Kanamycin Resistance Enzyme Eis From Mycobacterium Tuberculosis. Acs Infect Dis V. 4 1030 2018.
ISSN: ESSN 2373-8227
PubMed: 29601176
DOI: 10.1021/ACSINFECDIS.8B00074