Bromine 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:

Fluorine	(F)	1 atom
Magnesium	(Mg)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Bromine 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 Bromine atom.
In total only one binding site of Bromine was determined in the Plasmodium Falciparum M1 in Complex with Inhibitor 15AG, PDB code: 8ez2:

Bromine 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 Bromine with other atoms in the Br 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:Br1103 b:25.6 occ:1.00 BR01 A:X681103 0.0 25.6 1.0 C02 A:X681103 1.9 20.4 1.0 C03 A:X681103 2.9 21.4 1.0 C24 A:X681103 2.9 20.1 1.0 O A:GLU319 3.4 21.1 1.0 C A:GLU319 3.7 19.3 1.0 N A:ALA320 3.8 18.4 1.0 CZ A:TYR575 3.9 20.1 1.0 CE2 A:TYR575 3.9 20.8 1.0 CE1 A:TYR575 4.0 22.6 1.0 CD2 A:TYR575 4.1 17.5 1.0 C04 A:X681103 4.1 18.1 1.0 C23 A:X681103 4.1 15.9 1.0 CD1 A:TYR575 4.2 19.4 1.0 CG A:TYR575 4.2 17.0 1.0 O A:HOH1848 4.3 37.1 1.0 OH A:TYR575 4.4 20.3 1.0 CG A:GLU319 4.4 19.2 1.0 O A:HOH1310 4.5 32.2 1.0 CB A:GLU319 4.5 17.3 1.0 CE A:MET1034 4.6 37.5 1.0 C05 A:X681103 4.6 19.0 1.0 O A:HOH1603 4.7 30.4 1.0 NE2 A:GLN317 4.7 17.9 1.0 CD A:GLU319 4.8 19.6 1.0 CA A:GLU319 4.8 19.0 1.0 CA A:ALA320 4.9 20.2 1.0 SD A:MET1034 4.9 34.3 1.0 CB A:ALA320 4.9 20.8 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