Fluorine in PDB 5tvj: Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Coa and Inhibitor 2K*: 1-(4- Fluorophenyl)-2-[2-(4-Methylphenyl)-2-Oxoethyl]Pyrrolo[1,2-A]Pyrazin- 2-Ium

The structure of Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Coa and Inhibitor 2K*: 1-(4- Fluorophenyl)-2-[2-(4-Methylphenyl)-2-Oxoethyl]Pyrrolo[1,2-A]Pyrazin- 2-Ium, PDB code: 5tvj was solved by C.S.Gajadeera, A.Garzan, C.Hou, 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)	40.00 / 2.30
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	175.106, 175.106, 122.940, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 22.4

The structure of Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Coa and Inhibitor 2K*: 1-(4- Fluorophenyl)-2-[2-(4-Methylphenyl)-2-Oxoethyl]Pyrrolo[1,2-A]Pyrazin- 2-Ium also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Coa and Inhibitor 2K*: 1-(4- Fluorophenyl)-2-[2-(4-Methylphenyl)-2-Oxoethyl]Pyrrolo[1,2-A]Pyrazin- 2-Ium (pdb code 5tvj). 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 Coa and Inhibitor 2K*: 1-(4- Fluorophenyl)-2-[2-(4-Methylphenyl)-2-Oxoethyl]Pyrrolo[1,2-A]Pyrazin- 2-Ium, PDB code: 5tvj:

Fluorine binding site 1 out of 1 in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Coa and Inhibitor 2K*: 1-(4- Fluorophenyl)-2-[2-(4-Methylphenyl)-2-Oxoethyl]Pyrrolo[1,2-A]Pyrazin- 2-Ium


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 Coa and Inhibitor 2K*: 1-(4- Fluorophenyl)-2-[2-(4-Methylphenyl)-2-Oxoethyl]Pyrrolo[1,2-A]Pyrazin- 2-Ium within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:87.0 occ:1.00 F A:7LF502 0.0 87.0 1.0 C6 A:7LF502 1.4 74.0 1.0 C7 A:7LF502 2.4 70.8 1.0 C5 A:7LF502 2.4 73.8 1.0 S1P A:COA501 3.2 84.7 1.0 N A:PHE84 3.4 35.8 1.0 C8 A:7LF502 3.7 66.1 1.0 C4 A:7LF502 3.7 71.7 1.0 CE2 A:PHE24 3.8 46.5 1.0 N A:VAL85 3.8 36.2 1.0 CA A:PHE84 3.9 36.2 1.0 CZ A:PHE24 4.0 46.2 1.0 C3 A:7LF502 4.2 64.8 1.0 O A:VAL85 4.3 37.9 1.0 C A:SER83 4.3 36.6 1.0 C A:PHE84 4.3 35.5 1.0 C2P A:COA501 4.3 84.7 1.0 CD2 A:PHE24 4.4 46.5 1.0 OG A:SER83 4.4 38.2 1.0 CA A:SER83 4.6 35.9 1.0 C3P A:COA501 4.8 89.0 1.0 CE1 A:PHE24 4.8 45.3 1.0 CA A:VAL85 4.8 36.2 1.0

A.Garzan, M.J.Willby, H.X.Ngo, C.S.Gajadeera, K.D.Green, S.Y.Holbrook, C.Hou, J.E.Posey, O.V.Tsodikov, S.Garneau-Tsodikova. Combating Enhanced Intracellular Survival (Eis)-Mediated Kanamycin Resistance of Mycobacterium Tuberculosis By Novel Pyrrolo[1,5-A]Pyrazine-Based Eis Inhibitors. Acs Infect Dis V. 3 302 2017.
ISSN: ESSN 2373-8227
PubMed: 28192916
DOI: 10.1021/ACSINFECDIS.6B00193