Fluorine in PDB 4pa0: Omecamtiv Mercarbil Binding Site on the Human Beta-Cardiac Myosin Motor Domain

The structure of Omecamtiv Mercarbil Binding Site on the Human Beta-Cardiac Myosin Motor Domain, PDB code: 4pa0 was solved by D.A.Winkelmann, M.T.Miller, A.M.Stock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.96 / 2.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	100.167, 88.924, 137.786, 90.00, 93.92, 90.00
R / Rfree (%)	20.1 / 24.6

The binding sites of Fluorine atom in the Omecamtiv Mercarbil Binding Site on the Human Beta-Cardiac Myosin Motor Domain (pdb code 4pa0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Omecamtiv Mercarbil Binding Site on the Human Beta-Cardiac Myosin Motor Domain, PDB code: 4pa0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Omecamtiv Mercarbil Binding Site on the Human Beta-Cardiac Myosin Motor Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Omecamtiv Mercarbil Binding Site on the Human Beta-Cardiac Myosin Motor Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:48.5 occ:1.00 F27 A:2OW1101 0.0 48.5 1.0 C26 A:2OW1101 1.3 52.5 1.0 C10 A:2OW1101 2.4 48.0 1.0 C14 A:2OW1101 2.4 52.5 1.0 C09 A:2OW1101 2.7 38.2 1.0 O A:ALA91 2.8 34.7 1.0 N15 A:2OW1101 2.8 57.9 1.0 N08 A:2OW1101 3.4 50.6 1.0 C07 A:2OW1101 3.6 44.8 1.0 C A:ALA91 3.6 31.9 1.0 O A:PRO710 3.6 35.8 1.0 C13 A:2OW1101 3.7 53.3 1.0 CA A:ALA91 3.7 27.9 1.0 C11 A:2OW1101 3.7 48.6 1.0 CB A:ALA91 3.8 27.5 1.0 CD2 A:LEU96 3.8 25.1 1.0 C28 A:2OW1101 4.1 47.6 1.0 C12 A:2OW1101 4.2 53.7 1.0 C16 A:2OW1101 4.2 59.8 1.0 C20 A:2OW1101 4.3 42.0 1.0 C A:PRO710 4.4 33.3 1.0 CB A:PRO710 4.5 24.5 1.0 CA A:PRO710 4.8 28.1 1.0 N A:MET92 4.9 29.3 1.0 O17 A:2OW1101 4.9 65.9 1.0 C06 A:2OW1101 4.9 34.5 1.0

Fluorine binding site 2 out of 2 in the Omecamtiv Mercarbil Binding Site on the Human Beta-Cardiac Myosin Motor Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Omecamtiv Mercarbil Binding Site on the Human Beta-Cardiac Myosin Motor Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:78.9 occ:1.00 F27 B:2OW1101 0.0 78.9 1.0 C26 B:2OW1101 1.3 79.2 1.0 C10 B:2OW1101 2.4 72.5 1.0 C14 B:2OW1101 2.4 77.2 1.0 O B:ALA91 2.5 44.3 1.0 C09 B:2OW1101 2.8 66.2 1.0 N15 B:2OW1101 2.8 75.7 1.0 O B:PRO710 3.1 72.7 1.0 ND2 B:ASN711 3.1 64.0 1.0 C B:ALA91 3.5 45.5 1.0 C B:PRO710 3.6 71.8 1.0 C11 B:2OW1101 3.7 71.8 1.0 C13 B:2OW1101 3.7 72.9 1.0 C16 B:2OW1101 3.7 75.3 1.0 CB B:ALA91 3.7 37.9 1.0 C20 B:2OW1101 3.7 69.9 1.0 N08 B:2OW1101 3.8 58.5 1.0 C07 B:2OW1101 3.9 58.8 1.0 CA B:ALA91 3.9 39.7 1.0 O17 B:2OW1101 4.0 73.5 1.0 CB B:PRO710 4.1 68.7 1.0 C12 B:2OW1101 4.2 74.1 1.0 N B:ASN711 4.2 74.6 1.0 CA B:PRO710 4.3 70.9 1.0 CG B:ASN711 4.4 67.1 1.0 CA B:ASN711 4.4 74.7 1.0 N21 B:2OW1101 4.4 72.9 1.0 C19 B:2OW1101 4.4 78.1 1.0 N18 B:2OW1101 4.5 77.0 1.0 N B:MET92 4.6 38.8 1.0

D.A.Winkelmann, E.Forgacs, M.T.Miller, A.M.Stock. Structural Basis For Drug-Induced Allosteric Changes to Human Beta-Cardiac Myosin Motor Activity. Nat Commun V. 6 7974 2015.
ISSN: ESSN 2041-1723
PubMed: 26246073
DOI: 10.1038/NCOMMS8974