Fluorine in PDB 8ez2: Plasmodium Falciparum M1 in Complex with Inhibitor 15AG

The structure of Plasmodium Falciparum M1 in Complex with Inhibitor 15AG, PDB code: 8ez2 was solved by P.P.S.Calic, S.Mcgowan, C.T.Webb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.91 / 1.83
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.996, 108.318, 117.486, 90, 90, 90
R / Rfree (%)	16.3 / 20.7

The structure of Plasmodium Falciparum M1 in Complex with Inhibitor 15AG also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Zinc	(Zn)	1 atom
Bromine	(Br)	1 atom

The binding sites of Fluorine atom in the Plasmodium Falciparum M1 in Complex with Inhibitor 15AG (pdb code 8ez2). 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 Plasmodium Falciparum M1 in Complex with Inhibitor 15AG, PDB code: 8ez2:

Fluorine binding site 1 out of 1 in the Plasmodium Falciparum M1 in Complex with Inhibitor 15AG


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Plasmodium Falciparum M1 in Complex with Inhibitor 15AG within 5.0Å range: probe atom residue distance (Å) B Occ A:F1103 b:36.0 occ:1.00 F20 A:X681103 0.0 36.0 1.0 C19 A:X681103 1.4 25.6 1.0 C21 A:X681103 2.3 23.8 1.0 C18 A:X681103 2.4 27.7 1.0 C A:THR576 2.8 20.0 1.0 CA A:THR576 3.0 20.7 1.0 O A:THR576 3.1 15.5 1.0 N A:THR576 3.1 20.1 1.0 N A:THR577 3.2 15.7 1.0 O A:TYR575 3.3 21.7 1.0 C A:TYR575 3.3 23.3 1.0 C15 A:X681103 3.6 22.9 1.0 C17 A:X681103 3.6 27.3 1.0 CD1 A:TYR580 3.7 19.1 1.0 CA A:THR577 4.0 16.5 1.0 CG A:TYR580 4.0 18.9 1.0 C16 A:X681103 4.1 20.4 1.0 CE1 A:TYR580 4.1 19.1 1.0 O A:HOH1476 4.3 20.7 1.0 O A:HOH1614 4.4 36.3 1.0 CB A:TYR580 4.4 16.9 1.0 CA A:TYR575 4.4 21.3 1.0 CB A:THR576 4.6 17.7 1.0 O A:HOH1627 4.7 41.6 1.0 CB A:TYR575 4.7 20.2 1.0 N14 A:X681103 4.7 21.3 1.0 CD2 A:TYR580 4.8 18.6 1.0 CB A:THR577 4.9 19.8 1.0 CZ A:TYR580 4.9 17.9 1.0

P.P.S.Calic, N.B.Vinh, C.T.Webb, T.R.Malcolm, A.Ngo, K.Lowes, N.Drinkwater, S.Mcgowan, P.J.Scammells. Structure-Based Development of Potent Plasmodium Falciparum M1 and M17 Aminopeptidase Selective and Dual Inhibitors Via S1'-Region Optimisation Eur.J.Med.Chem. 2023.
ISSN: ISSN 0223-5234