Fluorine in PDB 6p3u: Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT335

The structure of Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT335, PDB code: 6p3u was solved by A.Punetha, S.Garneau-Tsodikova, O.V.Tsodikov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 2.55
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	175.441, 175.441, 122.946, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 20.6

The binding sites of Fluorine atom in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT335 (pdb code 6p3u). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT335, PDB code: 6p3u:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT335


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 Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT335 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:40.2 occ:1.00 F07 A:NRY501 0.0 40.2 1.0 C06 A:NRY501 1.4 39.3 1.0 C08 A:NRY501 2.3 37.4 1.0 C05 A:NRY501 2.4 39.0 1.0 CA A:ARG37 3.4 37.2 1.0 CG A:ARG37 3.5 46.3 1.0 N A:ARG37 3.6 35.5 1.0 C09 A:NRY501 3.6 39.8 1.0 CD2 A:LEU63 3.6 23.8 1.0 C04 A:NRY501 3.6 40.7 1.0 CG2 A:VAL40 3.8 26.9 1.0 CZ3 A:TRP13 3.8 41.2 1.0 CH2 A:TRP13 3.8 40.1 1.0 CB A:ARG37 3.9 42.3 1.0 O A:ALA33 3.9 42.8 1.0 C03 A:NRY501 4.1 44.4 1.0 C A:TRP36 4.1 35.9 1.0 O A:TRP36 4.4 37.2 1.0 CB A:TRP36 4.5 37.6 1.0 CD A:ARG37 4.7 49.8 1.0 C A:ARG37 4.7 35.7 1.0 CD2 A:PHE84 4.7 31.6 1.0 CD1 A:LEU63 4.8 23.5 1.0 CG A:LEU63 4.8 23.3 1.0 CE2 A:PHE84 4.9 31.8 1.0 CB A:VAL40 5.0 27.3 1.0 CA A:TRP36 5.0 37.2 1.0 O A:ARG37 5.0 33.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT335


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 Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT335 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:90.5 occ:1.00 F17 A:NRY501 0.0 90.5 1.0 C16 A:NRY501 1.4 86.0 1.0 C18 A:NRY501 2.4 87.1 1.0 C15 A:NRY501 2.4 89.6 1.0 CD A:GLU401 3.3 60.0 1.0 CB A:GLU401 3.3 47.4 1.0 CG A:GLU401 3.4 54.7 1.0 OE1 A:GLU401 3.5 58.4 1.0 C19 A:NRY501 3.6 93.2 1.0 O A:HOH693 3.6 39.5 1.0 C14 A:NRY501 3.6 95.6 1.0 OE2 A:GLU401 3.7 61.3 1.0 C A:GLU401 3.9 35.9 1.0 O A:GLU401 4.0 30.2 1.0 OD2 A:ASP26 4.1 78.3 1.0 C13 A:NRY501 4.1 0.2 1.0 CA A:GLU401 4.2 40.6 1.0 N A:PHE402 4.4 34.7 1.0 CA A:PHE402 4.9 33.1 1.0 O A:HOH644 4.9 46.8 1.0

K.D.Green, A.Punetha, C.Hou, S.Garneau-Tsodikova, O.V.Tsodikov. Probing the Robustness of Inhibitors of Tuberculosis Aminoglycoside Resistance Enzyme Eis By Mutagenesis. Acs Infect Dis. V. 5 1772 2019.
ISSN: ESSN 2373-8227
PubMed: 31433614
DOI: 10.1021/ACSINFECDIS.9B00228