Magnesium in PDB 8qyq: Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Mavacamten

The structure of Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Mavacamten, PDB code: 8qyq 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)	91.64 / 2.61
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	102.801, 147.977, 116.751, 90, 91.62, 90
R / Rfree (%)	17.8 / 21.7

The structure of Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Mavacamten also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Magnesium atom in the Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Mavacamten (pdb code 8qyq). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Mavacamten, PDB code: 8qyq:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Beta-Cardiac Myosin S1 Fragment 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 S1 Fragment in the Pre-Powerstroke State Complexed to Mavacamten within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1003 b:27.6 occ:1.00 OG1 A:THR185 1.9 30.8 1.0 OG A:SER242 2.0 40.1 1.0 O A:HOH1109 2.0 31.0 1.0 O3B A:ADP1001 2.1 37.0 1.0 O A:HOH1107 2.2 39.6 1.0 F2 A:BEF1002 2.3 32.4 1.0 CB A:SER242 3.0 29.1 1.0 CB A:THR185 3.3 32.2 1.0 BE A:BEF1002 3.5 34.0 1.0 PB A:ADP1001 3.5 37.6 1.0 OD1 A:ASP461 3.7 43.4 1.0 O1B A:ADP1001 3.8 35.3 1.0 N A:SER242 3.8 27.2 1.0 OD2 A:ASP461 3.8 53.8 1.0 CA A:SER242 4.0 26.8 1.0 N A:THR185 4.0 26.3 1.0 F3 A:BEF1002 4.1 31.1 1.0 CG2 A:THR185 4.1 30.9 1.0 O1A A:ADP1001 4.2 37.9 1.0 CA A:THR185 4.2 25.6 1.0 CG A:ASP461 4.2 43.9 1.0 O A:HOH1104 4.2 28.9 1.0 O3A A:ADP1001 4.5 35.7 1.0 O2B A:ADP1001 4.5 35.3 1.0 O A:ILE462 4.6 34.3 1.0 O A:ASN240 4.7 32.5 1.0 F1 A:BEF1002 4.7 38.6 1.0 PA A:ADP1001 4.8 36.8 1.0 ND2 A:ASN232 4.8 26.4 1.0 O2A A:ADP1001 4.9 38.3 1.0 C A:SER241 4.9 29.2 1.0 CE A:LYS184 4.9 25.6 1.0 O A:HOH1147 5.0 26.5 1.0 ND2 A:ASN238 5.0 27.1 1.0 CB A:LYS184 5.0 20.5 1.0

Magnesium binding site 2 out of 2 in the Beta-Cardiac Myosin S1 Fragment 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 2 of Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Mavacamten within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1006 b:35.4 occ:1.00 O B:HOH1129 1.9 50.2 1.0 OG1 B:THR185 1.9 35.0 1.0 O B:HOH1120 2.0 36.0 1.0 O3B B:ADP1001 2.0 39.9 1.0 OG B:SER242 2.2 38.0 1.0 F1 B:BEF1002 2.2 38.0 1.0 CB B:SER242 3.2 32.2 1.0 CB B:THR185 3.2 31.5 1.0 PB B:ADP1001 3.3 39.2 1.0 BE B:BEF1002 3.4 38.4 1.0 O1B B:ADP1001 3.5 39.2 1.0 OD1 B:ASP461 3.8 51.3 1.0 N B:SER242 3.9 31.9 1.0 N B:THR185 3.9 27.2 1.0 OD2 B:ASP461 4.0 63.4 1.0 O1A B:ADP1001 4.0 38.7 1.0 CA B:THR185 4.1 28.1 1.0 CA B:SER242 4.1 30.6 1.0 CG2 B:THR185 4.2 29.2 1.0 F2 B:BEF1002 4.2 42.0 1.0 O2B B:ADP1001 4.3 40.9 1.0 O3A B:ADP1001 4.3 36.0 1.0 CG B:ASP461 4.3 50.0 1.0 O B:HOH1109 4.4 33.8 1.0 F3 B:BEF1002 4.6 34.3 1.0 PA B:ADP1001 4.6 36.4 1.0 O2A B:ADP1001 4.7 36.0 1.0 O B:ASN240 4.7 28.8 1.0 O B:ILE462 4.7 30.8 1.0 CE B:LYS184 4.8 11.2 1.0 ND2 B:ASN238 4.8 27.3 1.0 CB B:LYS184 4.9 18.3 1.0 C B:SER241 4.9 35.7 1.0 ND2 B:ASN232 4.9 30.7 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