Fluorine in PDB 8f57: Crystal Structure of Acetyltransferase Eis From M. Tuberculosis in Complex with Inhibitor SGT1615

The structure of Crystal Structure of Acetyltransferase Eis From M. Tuberculosis in Complex with Inhibitor SGT1615, PDB code: 8f57 was solved by A.H.Pang, 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)	34.70 / 2.42
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	174.907, 174.907, 123.252, 90, 90, 120
R / Rfree (%)	17.4 / 20.5

The structure of Crystal Structure of Acetyltransferase Eis From M. Tuberculosis in Complex with Inhibitor SGT1615 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Acetyltransferase Eis From M. Tuberculosis in Complex with Inhibitor SGT1615 (pdb code 8f57). 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 M. Tuberculosis in Complex with Inhibitor SGT1615, PDB code: 8f57:

Fluorine binding site 1 out of 1 in the Crystal Structure of Acetyltransferase Eis From M. Tuberculosis in Complex with Inhibitor SGT1615


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 M. Tuberculosis in Complex with Inhibitor SGT1615 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:75.3 occ:1.00 F1 A:XEL502 0.0 75.3 1.0 C8 A:XEL502 1.4 80.7 1.0 C9 A:XEL502 2.3 82.3 1.0 C7 A:XEL502 2.4 83.0 1.0 O A:ALA33 3.1 51.8 1.0 C10 A:XEL502 3.6 84.7 1.0 C6 A:XEL502 3.6 87.3 1.0 CZ3 A:TRP13 3.8 62.9 1.0 CE2 A:PHE84 3.9 51.2 1.0 C A:ALA33 4.0 57.2 1.0 CG A:ARG37 4.0 60.1 1.0 C11 A:XEL502 4.1 85.0 1.0 CB A:ARG37 4.1 55.0 1.0 CB A:ALA33 4.1 58.8 1.0 CD2 A:PHE84 4.1 49.7 1.0 CZ A:PHE84 4.1 52.4 1.0 CA A:ALA33 4.2 59.3 1.0 CD2 A:LEU63 4.3 29.7 1.0 CH2 A:TRP13 4.3 62.8 1.0 CA A:ARG37 4.3 50.9 1.0 N A:ARG37 4.3 49.3 1.0 CG A:PHE84 4.5 45.4 1.0 CE1 A:PHE84 4.5 52.0 1.0 CD A:ARG37 4.6 63.7 1.0 CD1 A:PHE84 4.7 49.2 1.0 CE1 A:PHE17 4.8 58.1 1.0 N2 A:XEL502 4.8 91.4 1.0 CE3 A:TRP13 4.8 63.0 1.0 CB A:TRP36 4.9 60.2 1.0

A.H.Pang, K.D.Green, A.Punetha, N.Thamban Chandrika, K.C.Howard, S.Garneau-Tsodikova, O.V.Tsodikov. Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis Among Fda-Approved Drugs. Biochemistry 2023.
ISSN: ISSN 0006-2960
PubMed: 36657084
DOI: 10.1021/ACS.BIOCHEM.2C00658