Fluorine 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:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Beta-Cardiac Myosin Motor Domain in the Pre-Powerstroke State Complexed to Mavacamten, PDB code: 8qyr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 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 Fluorine with other atoms in the F 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:F808 b:16.3 occ:1.00 F1 B:BEF808 0.0 16.3 1.0 BE B:BEF808 1.5 16.5 1.0 F2 B:BEF808 2.5 17.1 1.0 F3 B:BEF808 2.5 18.2 1.0 OG B:SER180 2.6 26.4 1.0 O3B B:ADP807 2.6 14.6 1.0 OG B:SER241 3.0 32.5 1.0 ND2 B:ASN238 3.3 20.1 1.0 CB B:SER180 3.4 23.0 1.0 CB B:SER241 3.5 19.4 1.0 CA B:SER180 3.5 20.6 1.0 CA B:SER241 3.5 18.2 1.0 N B:GLY181 3.7 19.3 1.0 CB B:ASN238 3.7 23.4 1.0 N B:SER242 3.8 21.7 1.0 C B:SER180 4.0 24.2 1.0 CG B:ASN238 4.0 25.2 1.0 PB B:ADP807 4.1 15.1 1.0 C B:SER241 4.2 23.9 1.0 O B:HOH910 4.3 26.2 1.0 MG B:MG806 4.4 21.6 1.0 O B:HOH901 4.5 17.8 1.0 O2B B:ADP807 4.5 15.7 1.0 N B:SER241 4.6 19.4 1.0 O B:HOH916 4.6 13.8 1.0 CA B:GLY181 4.7 19.1 1.0 N B:GLY464 4.7 23.7 1.0 N B:SER180 4.8 20.9 1.0 O B:SER242 4.8 25.5 1.0 O3A B:ADP807 4.9 15.2 1.0

Fluorine binding site 2 out of 3 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 Fluorine with other atoms in the F binding site number 2 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:F808 b:17.1 occ:1.00 F2 B:BEF808 0.0 17.1 1.0 BE B:BEF808 1.5 16.5 1.0 MG B:MG806 2.1 21.6 1.0 F3 B:BEF808 2.5 18.2 1.0 F1 B:BEF808 2.5 16.3 1.0 O3B B:ADP807 2.7 14.6 1.0 OG B:SER242 2.8 27.9 1.0 N B:SER242 2.9 21.7 1.0 O B:HOH902 2.9 20.6 1.0 O2B B:ADP807 3.0 15.7 1.0 O B:HOH916 3.1 13.8 1.0 CB B:SER242 3.1 22.5 1.0 PB B:ADP807 3.4 15.1 1.0 CA B:SER242 3.5 21.2 1.0 C B:SER241 3.9 23.9 1.0 CA B:SER241 4.0 18.2 1.0 ND2 B:ASN238 4.0 20.1 1.0 O B:SER242 4.0 25.5 1.0 OG B:SER241 4.1 32.5 1.0 OG1 B:THR185 4.3 23.9 1.0 C B:SER242 4.3 25.2 1.0 O1B B:ADP807 4.5 13.4 1.0 N B:GLY464 4.5 23.7 1.0 O3A B:ADP807 4.6 15.2 1.0 O B:ASN240 4.6 20.7 1.0 CB B:SER241 4.7 19.4 1.0 NZ B:LYS184 4.7 18.2 1.0 O B:ILE462 4.7 22.4 1.0 CE B:LYS184 4.7 19.0 1.0 CA B:ALA463 4.9 22.2 1.0 O2A B:ADP807 4.9 18.6 1.0

Fluorine binding site 3 out of 3 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 Fluorine with other atoms in the F binding site number 3 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:F808 b:18.2 occ:1.00 F3 B:BEF808 0.0 18.2 1.0 BE B:BEF808 1.5 16.5 1.0 F2 B:BEF808 2.5 17.1 1.0 F1 B:BEF808 2.5 16.3 1.0 O3B B:ADP807 2.6 14.6 1.0 NZ B:LYS184 2.8 18.2 1.0 N B:GLY464 2.8 23.7 1.0 CA B:GLY464 3.2 22.4 1.0 CE B:LYS184 3.3 19.0 1.0 CA B:SER180 3.4 20.6 1.0 PB B:ADP807 3.5 15.1 1.0 O B:HOH902 3.7 20.6 1.0 O1B B:ADP807 3.8 13.4 1.0 O2B B:ADP807 3.8 15.7 1.0 C B:ALA463 4.0 24.9 1.0 CB B:SER180 4.0 23.0 1.0 N B:SER180 4.0 20.9 1.0 MG B:MG806 4.1 21.6 1.0 OG B:SER180 4.1 26.4 1.0 N B:GLY181 4.1 19.3 1.0 O B:GLU179 4.2 23.1 1.0 O B:ILE462 4.3 22.4 1.0 C B:GLY464 4.3 24.1 1.0 C B:SER180 4.3 24.2 1.0 O B:HOH910 4.3 26.2 1.0 CA B:ALA463 4.4 22.2 1.0 C B:GLU179 4.4 23.6 1.0 O B:GLY464 4.6 22.5 1.0 CD B:LYS184 4.8 18.0 1.0 O3A B:ADP807 4.9 15.2 1.0 OG B:SER241 4.9 32.5 1.0 N B:SER242 5.0 21.7 1.0 O B:GLY178 5.0 21.6 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