Magnesium in PDB 8a12: Plasmodium Falciparum Myosin A Full-Length, Post-Rigor State Complexed to Mg.Atp-Gamma-S

The structure of Plasmodium Falciparum Myosin A Full-Length, Post-Rigor State Complexed to Mg.Atp-Gamma-S, PDB code: 8a12 was solved by D.Moussaoui, J.P.Robblee, D.Auguin, F.Fisher, P.M.Fagnant, J.E.Macfarlane, C.Mueller-Dieckmann, J.Baum, J.Robert-Paganin, K.M.Trybus, A.Houdusse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.56 / 2.03
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.125, 115.14, 170.223, 90, 90, 90
R / Rfree (%)	18.6 / 23.5

The binding sites of Magnesium atom in the Plasmodium Falciparum Myosin A Full-Length, Post-Rigor State Complexed to Mg.Atp-Gamma-S (pdb code 8a12). 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 Mg.Atp-Gamma-S, PDB code: 8a12:

Magnesium binding site 1 out of 1 in the Plasmodium Falciparum Myosin A Full-Length, Post-Rigor State Complexed to 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 Mg.Atp-Gamma-S within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg904 b:36.3 occ:1.00 O A:HOH1047 1.9 26.9 1.0 O2B A:ADP901 2.1 32.3 1.0 OG1 A:THR198 2.1 34.0 1.0 O A:HOH1096 2.1 40.5 1.0 OG A:SER246 2.1 35.8 1.0 O A:HOH1044 2.1 36.1 1.0 CB A:THR198 3.1 39.9 1.0 CB A:SER246 3.2 33.8 1.0 PB A:ADP901 3.2 34.5 1.0 O1B A:ADP901 3.5 34.8 1.0 N A:SER246 3.8 40.3 1.0 N A:THR198 3.9 32.3 1.0 O1A A:ADP901 4.0 36.1 1.0 CA A:THR198 4.1 31.6 1.0 CA A:SER246 4.1 40.0 1.0 OD2 A:ASP469 4.1 45.1 1.0 CG2 A:THR198 4.2 40.0 1.0 O A:HOH1271 4.2 57.2 1.0 O3B A:ADP901 4.3 33.3 1.0 O A:HOH1068 4.3 39.6 1.0 O3A A:ADP901 4.3 29.8 1.0 OD1 A:ASP469 4.3 38.2 1.0 PA A:ADP901 4.5 33.3 1.0 CE A:LYS197 4.6 37.9 1.0 O2A A:ADP901 4.7 33.9 1.0 CG A:ASP469 4.7 37.0 1.0 O A:ASN244 4.7 37.2 1.0 CB A:LYS197 4.8 34.9 1.0 NZ A:LYS197 4.8 40.6 1.0 C A:LYS197 4.9 38.2 1.0 O A:HOH1121 4.9 40.2 1.0 ND2 A:ASN242 5.0 37.4 1.0 C A:SER245 5.0 42.1 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