Fluorine in PDB 8slo: Plasmodium Falciparum M1 Aminopeptidase Bound to Selective Inhibitor MIPS2673

The structure of Plasmodium Falciparum M1 Aminopeptidase Bound to Selective Inhibitor MIPS2673, PDB code: 8slo was solved by S.M.Mcgowan, N.Drinkwater, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.58 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.398, 108.526, 117.548, 90, 90, 90
R / Rfree (%)	17.1 / 20.2

The structure of Plasmodium Falciparum M1 Aminopeptidase Bound to Selective Inhibitor MIPS2673 also contains other interesting chemical elements:

Zinc	(Zn)	1 atom
Magnesium	(Mg)	5 atoms

The binding sites of Fluorine atom in the Plasmodium Falciparum M1 Aminopeptidase Bound to Selective Inhibitor MIPS2673 (pdb code 8slo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Plasmodium Falciparum M1 Aminopeptidase Bound to Selective Inhibitor MIPS2673, PDB code: 8slo:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Plasmodium Falciparum M1 Aminopeptidase Bound to Selective Inhibitor MIPS2673


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 Aminopeptidase Bound to Selective Inhibitor MIPS2673 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:16.1 occ:1.00 F20 A:BYW1102 0.0 16.1 1.0 C19 A:BYW1102 1.4 14.3 1.0 C18 A:BYW1102 2.4 13.4 1.0 C21 A:BYW1102 2.4 15.5 1.0 F22 A:BYW1102 2.7 17.9 1.0 CG2 A:THR305 3.3 15.2 1.0 CG A:GLN317 3.4 10.0 1.0 ND2 A:ASN458 3.5 13.6 1.0 C23 A:BYW1102 3.6 13.9 1.0 C17 A:BYW1102 3.6 13.2 1.0 O A:HOH2200 3.7 15.4 1.0 SD A:MET1034 3.7 18.1 1.0 O A:HOH1577 3.8 15.7 1.0 O A:GLU319 3.8 13.9 1.0 C25 A:BYW1102 4.1 14.3 1.0 O A:LEU304 4.2 14.2 1.0 CD A:GLN317 4.3 11.1 1.0 CB A:ASN458 4.3 13.2 1.0 NE2 A:GLN317 4.4 12.3 1.0 CG A:ASN458 4.4 14.6 1.0 CB A:THR305 4.5 15.6 1.0 CE A:MET1034 4.5 16.9 1.0 O A:HOH1649 4.6 12.6 1.0 CB A:GLN317 4.6 11.8 1.0 F24 A:BYW1102 4.8 16.4 1.0 CA A:THR305 4.8 12.2 1.0 C16 A:BYW1102 4.9 13.2 1.0 O A:HOH1492 5.0 17.7 1.0

Fluorine binding site 2 out of 3 in the Plasmodium Falciparum M1 Aminopeptidase Bound to Selective Inhibitor MIPS2673


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Plasmodium Falciparum M1 Aminopeptidase Bound to Selective Inhibitor MIPS2673 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:17.9 occ:1.00 F22 A:BYW1102 0.0 17.9 1.0 C21 A:BYW1102 1.4 15.5 1.0 C19 A:BYW1102 2.4 14.3 1.0 C23 A:BYW1102 2.4 13.9 1.0 F20 A:BYW1102 2.7 16.1 1.0 F24 A:BYW1102 2.8 16.4 1.0 CG A:GLU572 3.1 23.5 1.0 O A:HOH1492 3.1 17.7 1.0 O A:HOH1791 3.3 14.7 1.0 OE2 A:GLU572 3.4 20.4 1.0 O A:GLU319 3.4 13.9 1.0 O A:HOH1577 3.5 15.7 1.0 CD A:GLU572 3.5 25.3 1.0 C18 A:BYW1102 3.6 13.4 1.0 C25 A:BYW1102 3.6 14.3 1.0 CG2 A:THR305 3.7 15.2 1.0 SD A:MET1034 3.9 18.1 1.0 CB A:GLU572 4.1 20.0 1.0 C17 A:BYW1102 4.1 13.2 1.0 N A:ALA320 4.2 12.2 1.0 C A:GLU319 4.2 10.2 1.0 CA A:GLU572 4.5 19.3 1.0 OE1 A:GLU572 4.5 25.4 1.0 CE A:MET1034 4.6 16.9 1.0 CB A:THR305 4.8 15.6 1.0

Fluorine binding site 3 out of 3 in the Plasmodium Falciparum M1 Aminopeptidase Bound to Selective Inhibitor MIPS2673


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Plasmodium Falciparum M1 Aminopeptidase Bound to Selective Inhibitor MIPS2673 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:16.4 occ:1.00 F24 A:BYW1102 0.0 16.4 1.0 C23 A:BYW1102 1.4 13.9 1.0 C21 A:BYW1102 2.4 15.5 1.0 C25 A:BYW1102 2.4 14.3 1.0 F22 A:BYW1102 2.8 17.9 1.0 O A:HOH1791 3.4 14.7 1.0 N A:ALA320 3.4 12.2 1.0 CE1 A:TYR575 3.5 14.7 1.0 CA A:GLU572 3.5 19.3 1.0 C19 A:BYW1102 3.6 14.3 1.0 C17 A:BYW1102 3.6 13.2 1.0 O A:MET571 3.7 23.0 1.0 CG A:GLU572 3.8 23.5 1.0 CD1 A:TYR575 3.8 13.9 1.0 O A:GLU319 3.8 13.9 1.0 N A:GLU572 4.0 20.9 1.0 C A:GLU319 4.0 10.2 1.0 C A:MET571 4.0 21.8 1.0 CB A:ALA320 4.1 12.1 1.0 CZ A:TYR575 4.1 11.6 1.0 C18 A:BYW1102 4.1 13.4 1.0 CB A:GLU572 4.2 20.0 1.0 CA A:ALA320 4.4 13.2 1.0 OH A:TYR575 4.5 12.2 1.0 CE A:MET1034 4.5 16.9 1.0 C A:GLU572 4.6 25.5 1.0 CG A:TYR575 4.7 14.4 1.0 O A:GLU572 4.7 25.3 1.0 CB A:MET571 4.7 21.8 0.1 F20 A:BYW1102 4.8 16.1 1.0 CB A:MET571 4.8 21.7 0.9 C16 A:BYW1102 4.9 13.2 1.0 SD A:MET1034 4.9 18.1 1.0 CE2 A:TYR575 4.9 11.8 1.0 O A:HOH1492 5.0 17.7 1.0

C.Giannangelo, N.Drinkwater, R.Edgar, T.R.Malcolm, G.Siddiqui, P.J.Scammells, T.F.De Koning-Ward, S.Mcgowan, D.Creek. Chemoproteomics Validates Selective Targeting of Plasmodium M1 Alanyl Aminopeptidase As A Cross-Species Strategy to Treat Malaria Elife 2024.
ISSN: ESSN 2050-084X
DOI: 10.7554/ELIFE.92990.1