Fluorine in PDB 2no6: C4S Dck Variant of Dck in Complex with Ftc+Adp

All present enzymatic activity of C4S Dck Variant of Dck in Complex with Ftc+Adp:
2.7.1.74;

The structure of C4S Dck Variant of Dck in Complex with Ftc+Adp, PDB code: 2no6 was solved by E.Sabini, S.Hazra, M.Konrad, S.K.Burley, A.Lavie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	52.790, 134.330, 154.980, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 23.5

The binding sites of Fluorine atom in the C4S Dck Variant of Dck in Complex with Ftc+Adp (pdb code 2no6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the C4S Dck Variant of Dck in Complex with Ftc+Adp, PDB code: 2no6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the C4S Dck Variant of Dck in Complex with Ftc+Adp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of C4S Dck Variant of Dck in Complex with Ftc+Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:24.7 occ:1.00 F2 A:ETV302 0.0 24.7 1.0 C11 A:ETV302 1.4 23.5 1.0 C12 A:ETV302 2.3 19.9 1.0 C10 A:ETV302 2.4 19.0 1.0 NH2 A:ARG104 2.9 19.3 1.0 N6 A:ETV302 2.9 19.2 1.0 OD1 A:ASP133 3.1 24.0 1.0 OE1 A:GLU53 3.2 24.1 1.0 N4 A:ETV302 3.6 22.2 1.0 N5 A:ETV302 3.6 22.0 1.0 CH2 A:TRP58 3.7 21.0 1.0 CD1 A:PHE137 3.9 19.8 1.0 CE1 A:PHE137 4.0 20.6 1.0 NH1 A:ARG128 4.0 19.8 1.0 CD A:GLU53 4.1 23.9 1.0 C9 A:ETV302 4.1 22.8 1.0 CZ3 A:TRP58 4.1 21.3 1.0 CZ A:ARG104 4.2 23.0 1.0 CD A:ARG128 4.2 21.9 1.0 CG A:ASP133 4.3 24.7 1.0 CG A:PHE137 4.4 20.9 1.0 CZ A:PHE137 4.6 20.6 1.0 CZ2 A:TRP58 4.7 21.4 1.0 CZ A:ARG128 4.7 19.0 1.0 OE2 A:GLU53 4.8 24.1 1.0 NE A:ARG128 4.8 20.8 1.0 C13 A:ETV302 4.8 20.7 1.0 O5 A:ETV302 4.9 23.1 1.0 CG A:GLU53 4.9 24.4 1.0 NE A:ARG104 4.9 19.3 1.0 CD2 A:PHE137 4.9 18.1 1.0 CA A:ASP133 5.0 22.0 1.0

Fluorine binding site 2 out of 2 in the C4S Dck Variant of Dck in Complex with Ftc+Adp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of C4S Dck Variant of Dck in Complex with Ftc+Adp within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:27.4 occ:1.00 F2 B:ETV302 0.0 27.4 1.0 C11 B:ETV302 1.4 27.8 1.0 C12 B:ETV302 2.4 25.4 1.0 C10 B:ETV302 2.4 27.3 1.0 N6 B:ETV302 2.8 26.1 1.0 NH2 B:ARG104 2.8 25.3 1.0 OD1 B:ASP133 3.2 21.2 1.0 OE1 B:GLU53 3.2 29.7 1.0 N5 B:ETV302 3.6 27.7 1.0 N4 B:ETV302 3.6 28.2 1.0 NH1 B:ARG128 3.8 20.2 1.0 CD1 B:PHE137 3.9 27.9 1.0 CH2 B:TRP58 3.9 25.6 1.0 CD B:ARG128 4.0 20.9 1.0 CE1 B:PHE137 4.0 26.7 1.0 CD B:GLU53 4.1 28.4 1.0 C9 B:ETV302 4.1 28.3 1.0 CZ B:ARG104 4.1 25.3 1.0 CG B:PHE137 4.4 24.2 1.0 CG B:ASP133 4.4 20.9 1.0 CZ3 B:TRP58 4.5 25.7 1.0 CZ B:PHE137 4.6 24.4 1.0 CZ B:ARG128 4.7 20.9 1.0 NE B:ARG128 4.7 20.1 1.0 OE2 B:GLU53 4.8 31.0 1.0 O5 B:ETV302 4.8 28.2 1.0 CZ2 B:TRP58 4.9 28.3 1.0 C13 B:ETV302 4.9 27.7 1.0 NE B:ARG104 4.9 26.2 1.0 NH1 B:ARG104 4.9 23.9 1.0 CG B:GLU53 4.9 27.6 1.0 CD2 B:PHE137 4.9 25.4 1.0 CA B:ASP133 5.0 22.8 1.0

E.Sabini, S.Hazra, M.Konrad, A.Lavie. Nonenantioselectivity Property of Human Deoxycytidine Kinase Explained By Structures of the Enzyme in Complex with L- and D-Nucleosides. J.Med.Chem. V. 50 3004 2007.
ISSN: ISSN 0022-2623
PubMed: 17530837
DOI: 10.1021/JM0700215