Bromine in PDB 8eyd: Plasmodium Falciparum M1 in Complex with Inhibitor 15AH

The structure of Plasmodium Falciparum M1 in Complex with Inhibitor 15AH, PDB code: 8eyd 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)	44.19 / 1.83
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.367, 109.095, 118.104, 90, 90, 90
R / Rfree (%)	15.5 / 19.3

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

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

The binding sites of Bromine atom in the Plasmodium Falciparum M1 in Complex with Inhibitor 15AH (pdb code 8eyd). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Plasmodium Falciparum M1 in Complex with Inhibitor 15AH, PDB code: 8eyd:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Plasmodium Falciparum M1 in Complex with Inhibitor 15AH


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 15AH within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1102 b:21.9 occ:0.60 BR01 A:X4O1102 0.0 21.9 0.6 BR01 A:X4O1102 0.3 21.6 0.4 C02 A:X4O1102 1.9 15.8 0.4 C02 A:X4O1102 1.9 15.8 0.6 C03 A:X4O1102 2.8 15.5 0.4 C03 A:X4O1102 2.8 15.5 0.6 C07 A:X4O1102 2.9 15.4 0.6 C07 A:X4O1102 2.9 15.4 0.4 O A:GLU319 3.4 17.2 1.0 C A:GLU319 3.7 16.3 1.0 N A:ALA320 3.8 15.4 1.0 CZ A:TYR575 3.8 15.8 1.0 CE2 A:TYR575 3.9 15.3 1.0 CE1 A:TYR575 3.9 17.2 1.0 CD1 A:TYR575 4.1 14.9 1.0 CD2 A:TYR575 4.1 15.3 1.0 C04 A:X4O1102 4.1 14.4 0.4 C04 A:X4O1102 4.2 14.3 0.6 C06 A:X4O1102 4.2 14.7 0.6 O A:HOH1294 4.2 32.8 1.0 C06 A:X4O1102 4.2 14.8 0.4 CG A:TYR575 4.2 15.9 1.0 CG A:GLU319 4.2 13.4 1.0 OH A:TYR575 4.3 15.2 1.0 CB A:GLU319 4.4 12.9 1.0 O A:HOH1856 4.6 30.9 1.0 NE2 A:GLN317 4.6 16.0 1.0 CD A:GLU319 4.7 15.3 1.0 C05 A:X4O1102 4.7 14.8 0.6 C05 A:X4O1102 4.7 14.8 0.4 O A:HOH1747 4.7 26.7 1.0 CA A:GLU319 4.7 14.4 1.0 CA A:ALA320 4.8 16.2 1.0 CB A:ALA320 4.9 16.8 1.0

Bromine binding site 2 out of 2 in the Plasmodium Falciparum M1 in Complex with Inhibitor 15AH


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Plasmodium Falciparum M1 in Complex with Inhibitor 15AH within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1102 b:21.6 occ:0.40 BR01 A:X4O1102 0.0 21.6 0.4 BR01 A:X4O1102 0.3 21.9 0.6 C02 A:X4O1102 1.9 15.8 0.4 C02 A:X4O1102 2.0 15.8 0.6 C07 A:X4O1102 2.8 15.4 0.6 C07 A:X4O1102 2.9 15.4 0.4 C03 A:X4O1102 2.9 15.5 0.4 C03 A:X4O1102 2.9 15.5 0.6 O A:GLU319 3.5 17.2 1.0 C A:GLU319 3.8 16.3 1.0 N A:ALA320 3.9 15.4 1.0 CZ A:TYR575 4.0 15.8 1.0 CE1 A:TYR575 4.0 17.2 1.0 CE2 A:TYR575 4.1 15.3 1.0 O A:HOH1294 4.1 32.8 1.0 C06 A:X4O1102 4.1 14.7 0.6 CD1 A:TYR575 4.1 14.9 1.0 C06 A:X4O1102 4.2 14.8 0.4 C04 A:X4O1102 4.2 14.4 0.4 CD2 A:TYR575 4.2 15.3 1.0 C04 A:X4O1102 4.2 14.3 0.6 CG A:TYR575 4.2 15.9 1.0 O A:HOH1856 4.4 30.9 1.0 CG A:GLU319 4.5 13.4 1.0 OH A:TYR575 4.5 15.2 1.0 CB A:GLU319 4.6 12.9 1.0 NE2 A:GLN317 4.7 16.0 1.0 C05 A:X4O1102 4.7 14.8 0.6 C05 A:X4O1102 4.7 14.8 0.4 O A:HOH1747 4.7 26.7 1.0 CE A:MET1034 4.8 35.9 1.0 SD A:MET1034 4.8 36.0 1.0 CA A:GLU319 4.9 14.4 1.0 CD A:GLU319 4.9 15.3 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