Magnesium in PDB 8qyr: Beta-Cardiac Myosin Motor Domain in the Pre-Powerstroke State Complexed to Mavacamten

The structure of Beta-Cardiac Myosin Motor Domain in the Pre-Powerstroke State Complexed to Mavacamten, PDB code: 8qyr was solved by J.Robert-Paganin, C.Kikuti, D.Auguin, S.Rety, A.David, A.Houdusse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.58, 95.68, 127.14, 90, 90, 90
R / Rfree (%)	18.7 / 22.7

The structure of Beta-Cardiac Myosin Motor Domain in the Pre-Powerstroke State Complexed to Mavacamten also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Magnesium atom in the Beta-Cardiac Myosin Motor Domain in the Pre-Powerstroke State Complexed to Mavacamten (pdb code 8qyr). 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 Beta-Cardiac Myosin Motor Domain in the Pre-Powerstroke State Complexed to Mavacamten, PDB code: 8qyr:

Magnesium binding site 1 out of 1 in the Beta-Cardiac Myosin Motor Domain in the Pre-Powerstroke State Complexed to Mavacamten


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Beta-Cardiac Myosin Motor Domain in the Pre-Powerstroke State Complexed to Mavacamten within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg806 b:21.6 occ:1.00 OG B:SER242 1.9 27.9 1.0 O B:HOH916 2.1 13.8 1.0 O2B B:ADP807 2.1 15.7 1.0 OG1 B:THR185 2.1 23.9 1.0 F2 B:BEF808 2.1 17.1 1.0 O B:HOH902 2.2 20.6 1.0 CB B:SER242 3.1 22.5 1.0 CB B:THR185 3.2 26.8 1.0 BE B:BEF808 3.3 16.5 1.0 PB B:ADP807 3.3 15.1 1.0 O3B B:ADP807 3.6 14.6 1.0 N B:SER242 3.8 21.7 1.0 OD1 B:ASP461 4.0 31.2 1.0 N B:THR185 4.0 20.8 1.0 CA B:SER242 4.0 21.2 1.0 F3 B:BEF808 4.1 18.2 1.0 O B:HOH917 4.1 21.8 1.0 CA B:THR185 4.1 20.8 1.0 O2A B:ADP807 4.2 18.6 1.0 CG2 B:THR185 4.2 24.0 1.0 O3A B:ADP807 4.3 15.2 1.0 OD2 B:ASP461 4.4 32.3 1.0 F1 B:BEF808 4.4 16.3 1.0 O1B B:ADP807 4.5 13.4 1.0 O B:ASN240 4.6 20.7 1.0 CG B:ASP461 4.6 31.4 1.0 PA B:ADP807 4.6 19.1 1.0 ND2 B:ASN238 4.7 20.1 1.0 O1A B:ADP807 4.7 18.8 1.0 C B:SER241 4.8 23.9 1.0 O B:ILE462 4.9 22.4 1.0 ND2 B:ASN232 5.0 21.0 1.0

D.Auguin, J.Robert-Paganin, S.Rety, C.Kikuti, A.David, G.Theumer, A.W.Schmidt, H.J.Knolker, A.Houdusse. Omecamtiv Mecarbil and Mavacamten Target the Same Myosin Pocket Despite Antagonistic Effects in Heart Contraction. Biorxiv 2023.
ISSN: ISSN 2692-8205
PubMed: 38014327
DOI: 10.1101/2023.11.15.567213