Magnesium in PDB 5n69: Cardiac Muscle Myosin S1 Fragment in the Pre-Powerstroke State Co- Crystallized with the Activator Omecamtiv Mecarbil

The structure of Cardiac Muscle Myosin S1 Fragment in the Pre-Powerstroke State Co- Crystallized with the Activator Omecamtiv Mecarbil, PDB code: 5n69 was solved by V.J.Planelles-Herrero, J.J.Hartman, J.Robert-Paganin, F.I.Malik, A.Houdusse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.22 / 2.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	98.320, 122.450, 187.430, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 22.4

The structure of Cardiac Muscle Myosin S1 Fragment in the Pre-Powerstroke State Co- Crystallized with the Activator Omecamtiv Mecarbil also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Vanadium	(V)	2 atoms

The binding sites of Magnesium atom in the Cardiac Muscle Myosin S1 Fragment in the Pre-Powerstroke State Co- Crystallized with the Activator Omecamtiv Mecarbil (pdb code 5n69). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Cardiac Muscle Myosin S1 Fragment in the Pre-Powerstroke State Co- Crystallized with the Activator Omecamtiv Mecarbil, PDB code: 5n69:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Cardiac Muscle Myosin S1 Fragment in the Pre-Powerstroke State Co- Crystallized with the Activator Omecamtiv Mecarbil


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Cardiac Muscle Myosin S1 Fragment in the Pre-Powerstroke State Co- Crystallized with the Activator Omecamtiv Mecarbil within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg903 b:38.3 occ:1.00 OG1 A:THR185 1.9 37.6 1.0 OG A:SER242 2.0 42.3 1.0 O A:HOH1020 2.0 26.9 1.0 O2 A:VO4902 2.1 38.5 1.0 O2B A:ADP901 2.1 36.2 1.0 O A:HOH1003 2.2 35.5 1.0 CB A:SER242 3.1 37.0 1.0 CB A:THR185 3.1 38.0 1.0 PB A:ADP901 3.5 36.8 1.0 V A:VO4902 3.7 41.7 1.0 N A:SER242 3.8 35.7 1.0 O3B A:ADP901 3.8 37.0 1.0 N A:THR185 4.0 31.8 1.0 OD1 A:ASP461 4.0 54.1 1.0 CA A:SER242 4.0 35.3 1.0 CG2 A:THR185 4.1 29.8 1.0 O2A A:ADP901 4.1 38.3 1.0 CA A:THR185 4.1 30.8 1.0 OD2 A:ASP461 4.2 61.6 1.0 O1 A:VO4902 4.4 38.7 1.0 O3A A:ADP901 4.4 35.9 1.0 O A:HOH1032 4.5 49.6 1.0 O3 A:VO4902 4.5 45.9 1.0 CG A:ASP461 4.5 55.2 1.0 O1B A:ADP901 4.6 35.5 1.0 O4 A:VO4902 4.6 38.7 1.0 O1A A:ADP901 4.6 32.2 1.0 PA A:ADP901 4.6 35.2 1.0 O A:ASN240 4.7 40.9 1.0 O A:ILE462 4.7 42.2 1.0 ND2 A:ASN238 4.9 29.3 1.0 C A:SER241 4.9 40.2 1.0

Magnesium binding site 2 out of 2 in the Cardiac Muscle Myosin S1 Fragment in the Pre-Powerstroke State Co- Crystallized with the Activator Omecamtiv Mecarbil


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Cardiac Muscle Myosin S1 Fragment in the Pre-Powerstroke State Co- Crystallized with the Activator Omecamtiv Mecarbil within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg903 b:43.1 occ:1.00 OG B:SER242 1.9 36.7 1.0 OG1 B:THR185 2.0 40.5 1.0 O3 B:VO4902 2.1 41.0 1.0 O3B B:ADP901 2.1 36.7 1.0 O B:HOH1010 2.2 38.4 1.0 O B:HOH1001 2.2 24.4 1.0 CB B:THR185 3.1 39.9 1.0 CB B:SER242 3.1 36.6 1.0 PB B:ADP901 3.4 37.2 1.0 O1B B:ADP901 3.6 35.5 1.0 V B:VO4902 3.6 45.1 1.0 N B:SER242 3.8 35.7 1.0 N B:THR185 4.0 32.7 1.0 O1A B:ADP901 4.0 37.5 1.0 OD1 B:ASP461 4.1 54.3 1.0 CG2 B:THR185 4.1 33.9 1.0 CA B:SER242 4.1 33.9 1.0 CA B:THR185 4.1 31.7 1.0 OD2 B:ASP461 4.2 51.5 1.0 O B:HOH1050 4.2 46.1 1.0 O3A B:ADP901 4.3 37.7 1.0 O4 B:VO4902 4.3 44.6 1.0 O2 B:VO4902 4.5 47.2 1.0 O2B B:ADP901 4.5 37.1 1.0 CG B:ASP461 4.5 52.3 1.0 O1 B:VO4902 4.6 39.6 1.0 PA B:ADP901 4.6 38.7 1.0 O B:ASN240 4.6 41.6 1.0 O B:ILE462 4.7 43.0 1.0 O2A B:ADP901 4.8 37.5 1.0 ND2 B:ASN238 4.9 36.6 1.0 C B:SER241 4.9 40.4 1.0

V.J.Planelles-Herrero, J.J.Hartman, J.Robert-Paganin, F.I.Malik, A.Houdusse. Mechanistic and Structural Basis For Activation of Cardiac Myosin Force Production By Omecamtiv Mecarbil. Nat Commun V. 8 190 2017.
ISSN: ESSN 2041-1723
PubMed: 28775348
DOI: 10.1038/S41467-017-00176-5