Fluorine 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:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Beta-Cardiac Myosin S1 Fragment in the Pre-Powerstroke State Complexed to Mavacamten, PDB code: 8qyq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 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 Fluorine with other atoms in the F 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:F1002 b:38.6 occ:1.00 F1 A:BEF1002 0.0 38.6 1.0 BE A:BEF1002 1.5 34.0 1.0 O1B A:ADP1001 2.4 35.3 1.0 F3 A:BEF1002 2.5 31.1 1.0 F2 A:BEF1002 2.5 32.4 1.0 OG A:SER180 2.7 33.4 1.0 ND2 A:ASN238 3.0 27.1 1.0 OG A:SER241 3.1 35.5 1.0 N A:GLY181 3.3 34.7 1.0 CA A:SER180 3.4 32.9 1.0 CB A:SER180 3.4 33.8 1.0 CB A:ASN238 3.6 29.6 1.0 CB A:SER241 3.6 27.0 1.0 CA A:SER241 3.6 24.5 1.0 C A:SER180 3.7 39.7 1.0 CG A:ASN238 3.8 42.9 1.0 PB A:ADP1001 3.9 37.6 1.0 O A:HOH1229 4.0 44.4 1.0 N A:SER242 4.2 27.2 1.0 O3B A:ADP1001 4.3 37.0 1.0 CA A:GLY181 4.3 34.8 1.0 C A:SER241 4.5 29.2 1.0 O3A A:ADP1001 4.5 35.7 1.0 O A:HOH1107 4.6 39.6 1.0 N A:SER241 4.6 26.4 1.0 MG A:MG1003 4.7 27.6 1.0 N A:SER180 4.8 33.7 1.0 O A:SER180 4.8 42.8 1.0 O2B A:ADP1001 4.9 35.3 1.0 OD1 A:ASN238 5.0 40.2 1.0 O A:HOH1115 5.0 42.2 1.0 N A:GLY464 5.0 32.5 1.0 NZ A:LYS184 5.0 27.3 1.0

Fluorine binding site 2 out of 6 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 Fluorine with other atoms in the F 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 A:F1002 b:32.4 occ:1.00 F2 A:BEF1002 0.0 32.4 1.0 BE A:BEF1002 1.5 34.0 1.0 MG A:MG1003 2.3 27.6 1.0 F3 A:BEF1002 2.5 31.1 1.0 F1 A:BEF1002 2.5 38.6 1.0 O1B A:ADP1001 2.6 35.3 1.0 O A:HOH1107 2.7 39.6 1.0 O3B A:ADP1001 2.7 37.0 1.0 N A:SER242 2.8 27.2 1.0 O A:HOH1109 3.0 31.0 1.0 OG A:SER242 3.1 40.1 1.0 PB A:ADP1001 3.3 37.6 1.0 CB A:SER242 3.4 29.1 1.0 ND2 A:ASN238 3.6 27.1 1.0 CA A:SER242 3.7 26.8 1.0 CA A:SER241 3.7 24.5 1.0 C A:SER241 3.7 29.2 1.0 OG A:SER241 3.9 35.5 1.0 OG1 A:THR185 4.1 30.8 1.0 O A:ASN240 4.2 32.5 1.0 O3A A:ADP1001 4.2 35.7 1.0 O A:SER242 4.3 31.7 1.0 CB A:SER241 4.4 27.0 1.0 O2B A:ADP1001 4.5 35.3 1.0 O1A A:ADP1001 4.5 37.9 1.0 C A:SER242 4.5 31.9 1.0 O A:HOH1229 4.7 44.4 1.0 N A:SER241 4.8 26.4 1.0 NZ A:LYS184 4.8 27.3 1.0 CG A:ASN238 4.8 42.9 1.0 N A:GLY464 4.8 32.5 1.0 O A:SER241 4.9 29.4 1.0 C A:ASN240 4.9 32.4 1.0 CE A:LYS184 5.0 25.6 1.0 O A:ILE462 5.0 34.3 1.0

Fluorine binding site 3 out of 6 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 Fluorine with other atoms in the F binding site number 3 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:F1002 b:31.1 occ:1.00 F3 A:BEF1002 0.0 31.1 1.0 BE A:BEF1002 1.5 34.0 1.0 O1B A:ADP1001 2.5 35.3 1.0 F2 A:BEF1002 2.5 32.4 1.0 F1 A:BEF1002 2.5 38.6 1.0 N A:GLY464 2.8 32.5 1.0 NZ A:LYS184 3.0 27.3 1.0 CA A:GLY464 3.3 31.4 1.0 CA A:SER180 3.5 32.9 1.0 CE A:LYS184 3.5 25.6 1.0 O A:HOH1109 3.5 31.0 1.0 O A:HOH1229 3.6 44.4 1.0 PB A:ADP1001 3.6 37.6 1.0 O3B A:ADP1001 3.8 37.0 1.0 C A:ALA463 3.9 40.5 1.0 CB A:SER180 3.9 33.8 1.0 O2B A:ADP1001 4.0 35.3 1.0 MG A:MG1003 4.1 27.6 1.0 OG A:SER180 4.1 33.4 1.0 O A:ILE462 4.2 34.3 1.0 CA A:ALA463 4.2 32.3 1.0 N A:GLY181 4.2 34.7 1.0 N A:SER180 4.2 33.7 1.0 C A:GLY464 4.3 34.0 1.0 C A:SER180 4.4 39.7 1.0 O A:GLU179 4.5 35.7 1.0 OG A:SER241 4.5 35.5 1.0 O A:GLY464 4.6 30.3 1.0 C A:GLU179 4.7 37.3 1.0 N A:SER242 4.8 27.2 1.0 O A:SER242 4.9 31.7 1.0 O3A A:ADP1001 4.9 35.7 1.0 ND2 A:ASN238 5.0 27.1 1.0 CB A:SER242 5.0 29.1 1.0

Fluorine binding site 4 out of 6 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 Fluorine with other atoms in the F binding site number 4 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:F1002 b:38.0 occ:1.00 F1 B:BEF1002 0.0 38.0 1.0 BE B:BEF1002 1.5 38.4 1.0 MG B:MG1006 2.2 35.4 1.0 O1B B:ADP1001 2.5 39.2 1.0 F3 B:BEF1002 2.5 34.3 1.0 F2 B:BEF1002 2.5 42.0 1.0 O B:HOH1129 2.7 50.2 1.0 O B:HOH1120 2.9 36.0 1.0 O3B B:ADP1001 2.9 39.9 1.0 N B:SER242 3.1 31.9 1.0 OG B:SER242 3.1 38.0 1.0 PB B:ADP1001 3.3 39.2 1.0 CB B:SER242 3.3 32.2 1.0 CA B:SER242 3.8 30.6 1.0 ND2 B:ASN238 4.0 27.3 1.0 C B:SER241 4.0 35.7 1.0 OG B:SER241 4.0 51.2 1.0 CA B:SER241 4.1 31.6 1.0 OG1 B:THR185 4.1 35.0 1.0 O B:SER242 4.2 38.5 1.0 O2B B:ADP1001 4.3 40.9 1.0 O3A B:ADP1001 4.4 36.0 1.0 NZ B:LYS184 4.5 13.7 1.0 N B:GLY464 4.5 33.2 1.0 C B:SER242 4.5 35.5 1.0 CE B:LYS184 4.6 11.2 1.0 O B:ILE462 4.6 30.8 1.0 O B:ASN240 4.6 28.8 1.0 CB B:SER241 4.7 37.2 1.0 O1A B:ADP1001 4.8 38.7 1.0 CA B:ALA463 4.9 30.4 1.0

Fluorine binding site 5 out of 6 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 Fluorine with other atoms in the F binding site number 5 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:F1002 b:42.0 occ:1.00 F2 B:BEF1002 0.0 42.0 1.0 BE B:BEF1002 1.5 38.4 1.0 O1B B:ADP1001 2.5 39.2 1.0 F3 B:BEF1002 2.5 34.3 1.0 F1 B:BEF1002 2.5 38.0 1.0 NZ B:LYS184 2.7 13.7 1.0 N B:GLY464 2.8 33.2 1.0 CA B:GLY464 3.1 33.6 1.0 CA B:SER180 3.2 34.9 1.0 CE B:LYS184 3.4 11.2 1.0 PB B:ADP1001 3.6 39.2 1.0 O B:HOH1129 3.7 50.2 1.0 CB B:SER180 3.7 36.7 1.0 N B:SER180 3.9 36.6 1.0 O2B B:ADP1001 4.0 40.9 1.0 C B:ALA463 4.0 36.6 1.0 OG B:SER180 4.0 44.2 1.0 O B:GLU179 4.1 37.4 1.0 C B:GLY464 4.1 37.7 1.0 O3B B:ADP1001 4.1 39.9 1.0 N B:GLY181 4.1 35.5 1.0 C B:SER180 4.2 39.2 1.0 MG B:MG1006 4.2 35.4 1.0 C B:GLU179 4.2 38.6 1.0 O B:HOH1126 4.3 37.8 1.0 O B:ILE462 4.3 30.8 1.0 CA B:ALA463 4.4 30.4 1.0 O B:GLY464 4.4 36.2 1.0 O B:GLY178 4.7 38.0 1.0 OG B:SER241 4.8 51.2 1.0 CD B:LYS184 4.9 17.8 1.0 O3A B:ADP1001 4.9 36.0 1.0

Fluorine binding site 6 out of 6 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 Fluorine with other atoms in the F binding site number 6 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:F1002 b:34.3 occ:1.00 F3 B:BEF1002 0.0 34.3 1.0 BE B:BEF1002 1.5 38.4 1.0 F1 B:BEF1002 2.5 38.0 1.0 F2 B:BEF1002 2.5 42.0 1.0 O1B B:ADP1001 2.6 39.2 1.0 OG B:SER180 2.7 44.2 1.0 OG B:SER241 2.9 51.2 1.0 ND2 B:ASN238 3.3 27.3 1.0 CB B:SER180 3.3 36.7 1.0 CA B:SER180 3.4 34.9 1.0 CB B:SER241 3.5 37.2 1.0 N B:GLY181 3.6 35.5 1.0 CA B:SER241 3.7 31.6 1.0 CB B:ASN238 3.8 37.4 1.0 C B:SER180 3.9 39.2 1.0 CG B:ASN238 4.0 46.9 1.0 PB B:ADP1001 4.0 39.2 1.0 N B:SER242 4.1 31.9 1.0 O B:HOH1126 4.3 37.8 1.0 C B:SER241 4.4 35.7 1.0 O B:HOH1120 4.5 36.0 1.0 MG B:MG1006 4.6 35.4 1.0 O3B B:ADP1001 4.6 39.9 1.0 O B:HOH1108 4.6 33.0 1.0 CA B:GLY181 4.7 35.0 1.0 N B:SER180 4.7 36.6 1.0 O3A B:ADP1001 4.7 36.0 1.0 N B:SER241 4.7 30.0 1.0 N B:GLY464 4.8 33.2 1.0 O B:SER242 5.0 38.5 1.0 O B:SER180 5.0 38.7 1.0 NZ B:LYS184 5.0 13.7 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