Fluorine in PDB 5t45: Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form

The structure of Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form, PDB code: 5t45 was solved by S.Sirigu, V.J.Planelles-Herrero, J.Hartman, A.Houdusse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.35 / 2.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	72.940, 202.170, 67.020, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 27.1

The structure of Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form (pdb code 5t45). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form, PDB code: 5t45:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:50.8 occ:1.00 F35 A:52E901 0.0 50.8 1.0 C5 A:52E901 1.3 52.5 1.0 C6 A:52E901 2.3 54.9 1.0 C7 A:52E901 2.4 52.1 1.0 CL1 A:52E901 2.8 58.0 1.0 OG A:SER117 3.0 62.4 1.0 CG1 A:VAL710 3.4 52.1 1.0 CG1 A:ILE714 3.4 48.6 1.0 C10 A:52E901 3.6 55.0 1.0 C8 A:52E901 3.6 52.4 1.0 CD1 A:ILE714 3.7 53.2 1.0 CG2 A:VAL100 4.0 40.8 1.0 O A:VAL710 4.1 53.3 1.0 C9 A:52E901 4.1 53.8 1.0 CG1 A:VAL100 4.3 39.2 1.0 CB A:SER117 4.4 52.9 1.0 CZ A:PHE120 4.5 50.1 1.0 CB A:VAL710 4.6 52.2 1.0 CB A:VAL100 4.7 40.8 1.0 C A:VAL710 4.8 52.9 1.0 CA A:VAL710 4.8 49.7 1.0 C11 A:52E901 4.8 57.1 1.0 CD1 A:LEU95 4.8 55.2 1.0 CB A:ILE714 4.8 49.7 1.0 N A:ILE714 5.0 47.5 1.0

Fluorine binding site 2 out of 4 in the Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:52.6 occ:1.00 F1 A:BEF903 0.0 52.6 1.0 BE A:BEF903 1.6 51.2 1.0 F2 A:BEF903 2.5 52.6 1.0 F3 A:BEF903 2.5 48.2 1.0 O2B A:ADP904 2.6 47.0 1.0 OG A:SER245 2.7 53.5 1.0 OG A:SER179 2.7 49.4 1.0 CB A:SER245 3.2 45.7 1.0 CA A:SER245 3.3 41.7 1.0 ND2 A:ASN242 3.5 55.7 1.0 N A:SER246 3.6 42.8 1.0 CB A:SER179 3.6 46.1 1.0 CA A:SER179 3.7 42.7 1.0 N A:GLY180 3.8 44.5 1.0 C A:SER245 3.9 47.1 1.0 PB A:ADP904 4.0 46.2 1.0 CB A:ASN242 4.0 46.0 1.0 C A:SER179 4.2 47.0 1.0 O A:HOH1004 4.2 23.6 1.0 CG A:ASN242 4.2 66.8 1.0 O A:SER246 4.4 42.4 1.0 O1B A:ADP904 4.4 42.7 1.0 NH2 A:ARG247 4.5 53.0 1.0 MG A:MG902 4.5 38.1 1.0 N A:SER245 4.5 41.6 1.0 O3A A:ADP904 4.7 46.8 1.0 CA A:SER246 4.7 41.2 1.0 CA A:GLY180 4.8 44.5 1.0 NZ A:LYS183 4.9 47.8 1.0 O A:HOH1061 4.9 43.7 1.0 O A:HOH1054 4.9 39.2 1.0 C A:SER246 4.9 43.3 1.0 CB A:SER246 5.0 43.0 1.0

Fluorine binding site 3 out of 4 in the Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:52.6 occ:1.00 F2 A:BEF903 0.0 52.6 1.0 BE A:BEF903 1.5 51.2 1.0 MG A:MG902 2.1 38.1 1.0 F1 A:BEF903 2.5 52.6 1.0 F3 A:BEF903 2.5 48.2 1.0 O2B A:ADP904 2.7 47.0 1.0 O A:HOH1004 2.8 23.6 1.0 O1B A:ADP904 2.8 42.7 1.0 OG A:SER246 3.0 51.9 1.0 N A:SER246 3.1 42.8 1.0 CB A:SER246 3.2 43.0 1.0 O A:HOH1021 3.2 45.4 1.0 PB A:ADP904 3.2 46.2 1.0 CA A:SER246 3.7 41.2 1.0 O A:HOH1061 3.7 43.7 1.0 OG1 A:THR184 3.9 41.9 1.0 O A:SER246 4.0 42.4 1.0 NZ A:LYS183 4.1 47.8 1.0 C A:SER245 4.1 47.1 1.0 CA A:SER245 4.3 41.7 1.0 OG A:SER245 4.3 53.5 1.0 CE A:LYS183 4.3 44.8 1.0 O3A A:ADP904 4.3 46.8 1.0 O3B A:ADP904 4.4 43.6 1.0 C A:SER246 4.4 43.3 1.0 ND2 A:ASN242 4.4 55.7 1.0 O2A A:ADP904 4.7 46.9 1.0 CB A:SER245 4.9 45.7 1.0 O A:ASN244 5.0 44.6 1.0

Fluorine binding site 4 out of 4 in the Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Chicken Smooth Muscle Myosin Motor Domain Co-Crystallized with the Specific Ck-571 Inhibitor, Mgadp.Befx Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:48.2 occ:1.00 F3 A:BEF903 0.0 48.2 1.0 BE A:BEF903 1.6 51.2 1.0 F2 A:BEF903 2.5 52.6 1.0 F1 A:BEF903 2.5 52.6 1.0 O A:HOH1061 2.7 43.7 1.0 O A:HOH1054 3.1 39.2 1.0 O A:SER246 3.6 42.4 1.0 O2B A:ADP904 3.6 47.0 1.0 NZ A:LYS183 3.8 47.8 1.0 O A:HOH1021 3.9 45.4 1.0 OG A:SER179 3.9 49.4 1.0 OG A:SER245 3.9 53.5 1.0 CA A:SER179 4.2 42.7 1.0 CE A:LYS183 4.2 44.8 1.0 CB A:SER179 4.2 46.1 1.0 N A:SER246 4.3 42.8 1.0 MG A:MG902 4.4 38.1 1.0 CA A:ALA467 4.4 50.6 1.0 CB A:SER246 4.5 43.0 1.0 C A:SER246 4.5 43.3 1.0 CB A:ALA467 4.6 51.0 1.0 NH2 A:ARG247 4.6 53.0 1.0 CA A:SER246 4.7 41.2 1.0 PB A:ADP904 4.7 46.2 1.0 O1B A:ADP904 4.8 42.7 1.0 N A:SER179 4.9 42.7 1.0 OG A:SER246 4.9 51.9 1.0

S.Sirigu, J.J.Hartman, V.J.Planelles-Herrero, V.Ropars, S.Clancy, X.Wang, G.Chuang, X.Qian, P.P.Lu, E.Barrett, K.Rudolph, C.Royer, B.P.Morgan, E.A.Stura, F.I.Malik, A.M.Houdusse. Highly Selective Inhibition of Myosin Motors Provides the Basis of Potential Therapeutic Application. Proc. Natl. Acad. Sci. V. 113 E7448 2016U.S.A..
ISSN: ESSN 1091-6490
PubMed: 27815532
DOI: 10.1073/PNAS.1609342113