Fluorine in PDB 8qyu: Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Omecamtiv Mecarbil

The structure of Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Omecamtiv Mecarbil, PDB code: 8qyu 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)	22.63 / 1.96
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	97.996, 122.503, 187.463, 90, 90, 90
R / Rfree (%)	19.1 / 23.5

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

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

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

Fluorine binding site 1 out of 2 in the Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Omecamtiv Mecarbil


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Omecamtiv Mecarbil within 5.0Å range: probe atom residue distance (Å) B Occ A:F908 b:29.6 occ:1.00 F27 A:2OW908 0.0 29.6 1.0 C26 A:2OW908 1.3 26.7 1.0 C10 A:2OW908 2.3 29.5 1.0 C14 A:2OW908 2.3 27.0 1.0 N15 A:2OW908 2.7 26.1 1.0 C09 A:2OW908 2.8 20.7 1.0 CD1 A:TYR164 3.2 16.5 1.0 OD1 A:ASP168 3.4 24.2 1.0 CB A:THR167 3.5 30.4 1.0 C28 A:2OW908 3.5 30.1 1.0 C11 A:2OW908 3.6 22.5 1.0 CG2 A:THR167 3.6 19.7 1.0 CE1 A:TYR164 3.6 16.2 1.0 C13 A:2OW908 3.6 21.4 1.0 N08 A:2OW908 3.6 32.8 1.0 C16 A:2OW908 3.8 25.5 1.0 CA A:TYR164 3.9 16.7 1.0 OG1 A:THR167 4.0 27.7 1.0 CG A:ASP168 4.0 22.6 1.0 CG A:TYR164 4.0 17.6 1.0 OD2 A:ASP168 4.0 27.4 1.0 C12 A:2OW908 4.1 18.6 1.0 O17 A:2OW908 4.4 27.1 1.0 CB A:TYR164 4.5 20.2 1.0 N18 A:2OW908 4.5 17.9 1.0 O A:GLN163 4.6 30.6 1.0 N A:TYR164 4.6 17.9 1.0 CZ A:TYR164 4.6 26.9 1.0 O A:TYR164 4.6 19.9 1.0 C A:TYR164 4.8 19.5 1.0 CA A:THR167 4.8 21.8 1.0 C A:GLN163 4.8 25.9 1.0 N A:ASP168 4.9 21.1 1.0 CD2 A:TYR164 4.9 16.8 1.0 C07 A:2OW908 5.0 24.0 1.0 C29 A:2OW908 5.0 36.3 1.0

Fluorine binding site 2 out of 2 in the Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Omecamtiv Mecarbil


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Omecamtiv Mecarbil within 5.0Å range: probe atom residue distance (Å) B Occ B:F910 b:25.8 occ:1.00 F27 B:2OW910 0.0 25.8 1.0 C26 B:2OW910 1.3 28.1 1.0 C10 B:2OW910 2.3 28.4 1.0 C14 B:2OW910 2.3 22.9 1.0 N15 B:2OW910 2.7 23.4 1.0 C09 B:2OW910 2.8 24.4 1.0 CD1 B:TYR164 3.1 24.4 1.0 CE1 B:TYR164 3.4 23.8 1.0 C28 B:2OW910 3.5 30.4 1.0 OD1 B:ASP168 3.5 23.8 1.0 C11 B:2OW910 3.6 24.6 1.0 C13 B:2OW910 3.6 23.0 1.0 CB B:THR167 3.6 31.9 1.0 N08 B:2OW910 3.6 37.4 1.0 C16 B:2OW910 3.7 26.2 1.0 CG2 B:THR167 3.7 20.2 1.0 CG B:TYR164 3.9 21.4 1.0 CA B:TYR164 3.9 19.4 1.0 OG1 B:THR167 4.0 27.8 1.0 C12 B:2OW910 4.1 25.5 1.0 CG B:ASP168 4.1 25.1 1.0 OD2 B:ASP168 4.1 26.1 1.0 O17 B:2OW910 4.3 22.6 1.0 N18 B:2OW910 4.4 18.4 1.0 CB B:TYR164 4.4 18.0 1.0 CZ B:TYR164 4.4 25.4 1.0 N B:TYR164 4.5 20.1 1.0 O B:GLN163 4.6 22.7 1.0 O B:TYR164 4.7 26.9 1.0 CD2 B:TYR164 4.8 22.4 1.0 C B:GLN163 4.8 23.0 1.0 C B:TYR164 4.8 22.4 1.0 C29 B:2OW910 4.9 29.1 1.0 CA B:THR167 4.9 29.6 1.0 C07 B:2OW910 5.0 36.5 1.0 N B:ASP168 5.0 23.4 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