Fluorine in PDB 5d1s: Anthrax Toxin Lethal Factor with Hydroxamic Acid Inhibitor

All present enzymatic activity of Anthrax Toxin Lethal Factor with Hydroxamic Acid Inhibitor:
3.4.24.83;

The structure of Anthrax Toxin Lethal Factor with Hydroxamic Acid Inhibitor, PDB code: 5d1s was solved by K.M.Maize, B.C.Finzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.70 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.780, 78.277, 138.209, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.7

The structure of Anthrax Toxin Lethal Factor with Hydroxamic Acid Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Anthrax Toxin Lethal Factor with Hydroxamic Acid Inhibitor (pdb code 5d1s). 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 Anthrax Toxin Lethal Factor with Hydroxamic Acid Inhibitor, PDB code: 5d1s:

Fluorine binding site 1 out of 1 in the Anthrax Toxin Lethal Factor with Hydroxamic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Anthrax Toxin Lethal Factor with Hydroxamic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:38.8 occ:1.00 F16 A:56Q801 0.0 38.8 1.0 C13 A:56Q801 1.3 34.5 1.0 C14 A:56Q801 2.4 34.4 1.0 C12 A:56Q801 2.4 41.4 1.0 C17 A:56Q801 2.8 38.4 1.0 CB A:HIS686 2.9 24.3 1.0 CG A:HIS686 3.1 31.6 1.0 ND1 A:HIS686 3.1 31.8 1.0 OE2 A:GLU739 3.5 35.6 1.0 CD1 A:LEU677 3.5 32.6 1.0 NE A:ARG742 3.5 36.7 1.0 CD A:ARG742 3.6 33.3 1.0 C15 A:56Q801 3.6 32.4 1.0 C11 A:56Q801 3.6 39.3 1.0 CD2 A:HIS686 4.0 29.6 1.0 CE1 A:HIS686 4.0 30.9 1.0 CA A:GLY683 4.0 26.6 1.0 C10 A:56Q801 4.1 40.6 1.0 O A:GLU682 4.1 26.0 1.0 CD2 A:LEU677 4.3 34.0 1.0 O A:GLY683 4.4 25.2 1.0 CA A:HIS686 4.4 28.2 1.0 CZ A:ARG742 4.4 42.5 1.0 NE2 A:HIS686 4.4 28.4 1.0 CD A:GLU739 4.5 33.5 1.0 CG A:LEU677 4.5 39.8 1.0 N A:GLY683 4.6 29.6 1.0 C A:GLU682 4.6 33.5 1.0 C A:GLY683 4.7 25.4 1.0 N A:HIS686 4.9 25.9 1.0 OE1 A:GLU739 4.9 37.0 1.0 NH2 A:ARG742 4.9 40.4 1.0 CG A:ARG742 4.9 36.8 1.0

E.K.Kurbanov, T.L.Chiu, J.Solberg, S.Francis, K.M.Maize, J.Fernandez, R.L.Johnson, J.E.Hawkinson, M.A.Walters, B.C.Finzel, E.A.Amin. Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates. J.Med.Chem. V. 58 8723 2015.
ISSN: ISSN 0022-2623
PubMed: 26492514
DOI: 10.1021/ACS.JMEDCHEM.5B01446