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Fluorine in PDB 5n69: Cardiac Muscle Myosin S1 Fragment in the Pre-Powerstroke State Co- Crystallized with the Activator Omecamtiv Mecarbil

Protein crystallography data

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

Other elements in 5n69:

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

Fluorine Binding Sites:

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 5n69

Go back to Fluorine Binding Sites List in 5n69
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 5n69

Go back to Fluorine Binding Sites List in 5n69
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

Reference:

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
Page generated: Wed Oct 28 15:28:24 2020

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