Magnesium in PDB 8cdq: Plasmodium Falciparum Myosin A Full-Length, Post-Rigor State Complexed to the Inhibitor Knx-002 and Mg.Atp-Gamma-S

The structure of Plasmodium Falciparum Myosin A Full-Length, Post-Rigor State Complexed to the Inhibitor Knx-002 and Mg.Atp-Gamma-S, PDB code: 8cdq was solved by D.Moussaoui, J.P.Robblee, J.Robert-Paganin, D.Auguin, F.Fisher, P.M.Fagnant, J.E.Macfarlane, J.Schaletzky, E.Wehri, C.Mueller-Dieckmann, J.Baum, K.M.Trybus, A.Houdusse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	95.08 / 2.21
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	114.416, 170.919, 90.399, 90, 90, 90
R / Rfree (%)	18.8 / 23.5

The binding sites of Magnesium atom in the Plasmodium Falciparum Myosin A Full-Length, Post-Rigor State Complexed to the Inhibitor Knx-002 and Mg.Atp-Gamma-S (pdb code 8cdq). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Plasmodium Falciparum Myosin A Full-Length, Post-Rigor State Complexed to the Inhibitor Knx-002 and Mg.Atp-Gamma-S, PDB code: 8cdq:

Magnesium binding site 1 out of 1 in the Plasmodium Falciparum Myosin A Full-Length, Post-Rigor State Complexed to the Inhibitor Knx-002 and Mg.Atp-Gamma-S


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Plasmodium Falciparum Myosin A Full-Length, Post-Rigor State Complexed to the Inhibitor Knx-002 and Mg.Atp-Gamma-S within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg910 b:41.2 occ:1.00 OG1 A:THR198 2.1 34.9 1.0 O1B A:AGS909 2.3 34.7 1.0 O A:HOH1011 2.3 26.5 1.0 O A:HOH1005 2.4 35.8 1.0 OG A:SER246 2.5 34.4 1.0 O2G A:AGS909 2.6 33.6 1.0 CB A:THR198 2.9 33.7 1.0 CB A:SER246 3.3 29.6 1.0 PB A:AGS909 3.6 28.8 1.0 N A:THR198 3.7 32.6 1.0 OD1 A:ASP469 3.7 36.1 1.0 PG A:AGS909 3.8 31.3 1.0 CA A:THR198 3.8 32.5 1.0 OD2 A:ASP469 3.9 43.8 1.0 O A:HOH1032 4.0 35.9 1.0 CG2 A:THR198 4.0 38.1 1.0 O3B A:AGS909 4.1 30.6 1.0 O3G A:AGS909 4.2 29.9 1.0 N A:SER246 4.2 31.3 1.0 CG A:ASP469 4.3 38.5 1.0 CA A:SER246 4.4 29.9 1.0 O2B A:AGS909 4.5 28.3 1.0 O A:HOH1046 4.5 39.6 1.0 O2A A:AGS909 4.5 28.1 1.0 O A:HOH1100 4.6 35.7 1.0 CB A:LYS197 4.6 28.3 1.0 O3A A:AGS909 4.7 33.8 1.0 CE A:LYS197 4.7 28.8 1.0 C A:LYS197 4.7 30.8 1.0 O1A A:AGS909 4.8 29.4 1.0 PA A:AGS909 4.9 29.0 1.0

D.Moussaoui, J.P.Robblee, J.Robert-Paganin, D.Auguin, F.Fisher, P.M.Fagnant, J.E.Macfarlane, J.Schaletzky, E.Wehri, C.Mueller-Dieckmann, J.Baum, K.M.Trybus, A.Houdusse. Mechanism of Small Molecule Inhibition of Plasmodium Falciparum Myosin A Informs Antimalarial Drug Design. Nat Commun V. 14 3463 2023.
ISSN: ESSN 2041-1723
PubMed: 37308472
DOI: 10.1038/S41467-023-38976-7