Fluorine in PDB 1kk8: Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation

The structure of Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation, PDB code: 1kk8 was solved by M.Himmel, S.Gourinath, L.Reshetnikova, Y.Shen, G.Szent-Gyorgyi, C.Cohen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.84 / 2.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	51.604, 58.527, 133.295, 81.08, 84.94, 67.24
R / Rfree (%)	23 / 26.9

The structure of Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Calcium	(Ca)	1 atom

The binding sites of Fluorine atom in the Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation (pdb code 1kk8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation, PDB code: 1kk8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:F995 b:33.9 occ:1.00 F1 A:BEF995 0.0 33.9 1.0 BE A:BEF995 1.6 35.7 1.0 F3 A:BEF995 2.5 39.1 1.0 O3B A:ADP996 2.5 37.6 1.0 F2 A:BEF995 2.6 36.1 1.0 NZ A:LYS182 2.8 33.1 1.0 CA A:SER178 3.1 32.6 1.0 O A:HOH1083 3.1 49.1 1.0 CB A:SER178 3.5 33.4 1.0 O A:HOH1073 3.6 48.8 1.0 O A:HOH1125 3.6 72.1 1.0 PB A:ADP996 3.7 39.9 1.0 CE A:LYS182 3.7 35.2 1.0 OG A:SER178 3.9 32.7 1.0 N A:SER178 3.9 32.9 1.0 O A:HOH1042 4.0 24.4 1.0 O1B A:ADP996 4.1 35.0 1.0 O2B A:ADP996 4.1 34.0 1.0 N A:GLY179 4.1 29.8 1.0 C A:SER178 4.1 32.1 1.0 O A:GLU177 4.2 36.4 1.0 MG A:MG997 4.3 29.4 1.0 C A:GLU177 4.3 34.4 1.0 OG A:SER240 4.7 29.4 1.0

Fluorine binding site 2 out of 3 in the Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:F995 b:36.1 occ:1.00 F2 A:BEF995 0.0 36.1 1.0 BE A:BEF995 1.5 35.7 1.0 F3 A:BEF995 2.5 39.1 1.0 O3B A:ADP996 2.5 37.6 1.0 F1 A:BEF995 2.6 33.9 1.0 OG A:SER178 2.7 32.7 1.0 OG A:SER240 2.8 29.4 1.0 ND2 A:ASN237 3.3 27.5 1.0 CB A:SER240 3.3 35.1 1.0 CB A:SER178 3.4 33.4 1.0 CA A:SER240 3.5 36.0 1.0 CA A:SER178 3.6 32.6 1.0 N A:GLY179 3.7 29.8 1.0 N A:SER241 3.8 38.0 1.0 CB A:ASN237 3.8 32.3 1.0 PB A:ADP996 4.0 39.9 1.0 CG A:ASN237 4.0 30.1 1.0 C A:SER178 4.0 32.1 1.0 C A:SER240 4.1 36.9 1.0 O A:HOH1125 4.2 72.1 1.0 MG A:MG997 4.2 29.4 1.0 O2B A:ADP996 4.4 34.0 1.0 O A:HOH1073 4.5 48.8 1.0 O2 A:GOL998 4.6 55.4 1.0 N A:SER240 4.6 34.6 1.0 O A:HOH1041 4.7 27.5 1.0 CA A:GLY179 4.7 30.8 1.0 O A:SER241 4.8 40.4 1.0 O3A A:ADP996 4.8 35.6 1.0 NH2 A:ARG242 4.8 40.7 1.0 O A:HOH1083 4.9 49.1 1.0 O1B A:ADP996 4.9 35.0 1.0 N A:SER178 5.0 32.9 1.0 CA A:SER241 5.0 39.4 1.0

Fluorine binding site 3 out of 3 in the Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Scallop Myosin (S1-Adp-Befx) in the Actin-Detached Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:F995 b:39.1 occ:1.00 F3 A:BEF995 0.0 39.1 1.0 BE A:BEF995 1.5 35.7 1.0 MG A:MG997 2.0 29.4 1.0 F1 A:BEF995 2.5 33.9 1.0 O3B A:ADP996 2.5 37.6 1.0 F2 A:BEF995 2.5 36.1 1.0 O A:HOH1042 2.6 24.4 1.0 O2B A:ADP996 2.8 34.0 1.0 N A:SER241 3.1 38.0 1.0 PB A:ADP996 3.2 39.9 1.0 CB A:SER241 3.2 38.4 1.0 OG A:SER241 3.3 37.6 1.0 O A:HOH1083 3.3 49.1 1.0 O A:HOH1041 3.4 27.5 1.0 CA A:SER241 3.7 39.4 1.0 C A:SER240 4.1 36.9 1.0 O A:SER241 4.1 40.4 1.0 O A:HOH1073 4.1 48.8 1.0 NZ A:LYS182 4.2 33.1 1.0 ND2 A:ASN237 4.2 27.5 1.0 CA A:SER240 4.2 36.0 1.0 OG A:SER240 4.2 29.4 1.0 OG1 A:THR183 4.2 31.8 1.0 O1B A:ADP996 4.3 35.0 1.0 C A:SER241 4.4 39.6 1.0 O3A A:ADP996 4.5 35.6 1.0 CE A:LYS182 4.6 35.2 1.0 CB A:SER240 4.8 35.1 1.0 O2A A:ADP996 4.8 34.7 1.0 O A:ASN239 4.9 33.0 1.0

D.M.Himmel, S.Gourinath, L.Reshetnikova, Y.Shen, A.G.Szent-Gyorgyi, C.Cohen. Crystallographic Findings on the Internally Uncoupled and Near-Rigor States of Myosin: Further Insights Into the Mechanics of the Motor. Proc.Natl.Acad.Sci.Usa V. 99 12645 2002.
ISSN: ISSN 0027-8424
PubMed: 12297624
DOI: 10.1073/PNAS.202476799