Fluorine 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:

Magnesium	(Mg)	2 atoms
Vanadium	(V)	2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine 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 Fluorine binding site number: 1; 2;

Fluorine 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 Fluorine with other atoms in the F 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:F904 b:41.4 occ:1.00 F27 A:2OW904 0.0 41.4 1.0 C26 A:2OW904 1.4 39.7 1.0 C14 A:2OW904 2.4 35.1 1.0 C10 A:2OW904 2.4 42.5 1.0 N15 A:2OW904 2.7 33.1 1.0 C09 A:2OW904 3.0 46.3 1.0 OD1 A:ASP168 3.3 42.4 1.0 CD1 A:TYR164 3.4 34.5 1.0 OD2 A:ASP168 3.5 50.7 1.0 N08 A:2OW904 3.5 50.3 1.0 CB A:THR167 3.5 39.1 1.0 CG2 A:THR167 3.5 31.7 1.0 CG A:ASP168 3.6 43.0 1.0 C16 A:2OW904 3.6 32.8 1.0 C07 A:2OW904 3.6 51.4 1.0 C13 A:2OW904 3.7 34.5 1.0 C11 A:2OW904 3.8 38.8 1.0 CE1 A:TYR164 3.9 36.9 1.0 CA A:TYR164 4.0 34.3 1.0 OG1 A:THR167 4.2 39.9 1.0 CG A:TYR164 4.3 34.0 1.0 C12 A:2OW904 4.3 36.4 1.0 O A:TYR164 4.4 38.7 1.0 N A:ASP168 4.6 34.0 1.0 O17 A:2OW904 4.6 36.2 1.0 CB A:TYR164 4.6 34.7 1.0 N18 A:2OW904 4.6 33.8 1.0 C A:TYR164 4.7 38.9 1.0 CA A:THR167 4.7 34.9 1.0 N A:TYR164 4.7 34.1 1.0 O A:GLN163 4.7 37.6 1.0 C06 A:2OW904 4.8 52.1 1.0 CB A:ASP168 4.8 36.7 1.0 C A:THR167 4.9 38.4 1.0 C28 A:2OW904 4.9 50.4 1.0 CZ A:TYR164 5.0 43.6 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F904 b:45.9 occ:1.00 F27 B:2OW904 0.0 45.9 1.0 C26 B:2OW904 1.4 44.3 1.0 C14 B:2OW904 2.4 41.6 1.0 C10 B:2OW904 2.5 45.5 1.0 N15 B:2OW904 2.8 38.5 1.0 C09 B:2OW904 2.9 49.2 1.0 C07 B:2OW904 3.1 51.8 1.0 CD1 B:TYR164 3.2 38.3 1.0 N08 B:2OW904 3.2 52.5 1.0 CB B:THR167 3.5 44.7 1.0 CG2 B:THR167 3.6 38.4 1.0 OD1 B:ASP168 3.6 42.1 1.0 CE1 B:TYR164 3.7 37.8 1.0 C16 B:2OW904 3.8 39.2 1.0 OD2 B:ASP168 3.8 47.7 1.0 CA B:TYR164 3.8 36.3 1.0 C11 B:2OW904 3.8 42.8 1.0 C13 B:2OW904 3.8 41.7 1.0 CG B:ASP168 3.9 43.6 1.0 CG B:TYR164 4.0 36.5 1.0 OG1 B:THR167 4.1 48.2 1.0 C12 B:2OW904 4.3 41.4 1.0 C06 B:2OW904 4.4 52.0 1.0 CB B:TYR164 4.4 36.1 1.0 O B:TYR164 4.4 42.7 1.0 N B:TYR164 4.4 37.5 1.0 O B:GLN163 4.5 42.3 1.0 C B:TYR164 4.6 41.0 1.0 C28 B:2OW904 4.7 54.2 1.0 N18 B:2OW904 4.7 37.0 1.0 CZ B:TYR164 4.7 43.5 1.0 O17 B:2OW904 4.7 42.5 1.0 C B:GLN163 4.7 41.6 1.0 N B:ASP168 4.8 37.6 1.0 CA B:THR167 4.8 37.5 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