Fluorine in PDB 5uu1: Crystal Structure of Human Vaccinia-Related Kinase 2 (Vrk-2) Bound to Bi-D1870

All present enzymatic activity of Crystal Structure of Human Vaccinia-Related Kinase 2 (Vrk-2) Bound to Bi-D1870:
2.7.11.1;

The structure of Crystal Structure of Human Vaccinia-Related Kinase 2 (Vrk-2) Bound to Bi-D1870, PDB code: 5uu1 was solved by R.M.Counago, C.Bountra, P.Arruda, A.M.Edwards, O.Gileadi, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.41 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.477, 72.683, 83.042, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 22.1

The binding sites of Fluorine atom in the Crystal Structure of Human Vaccinia-Related Kinase 2 (Vrk-2) Bound to Bi-D1870 (pdb code 5uu1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Vaccinia-Related Kinase 2 (Vrk-2) Bound to Bi-D1870, PDB code: 5uu1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Vaccinia-Related Kinase 2 (Vrk-2) Bound to Bi-D1870


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Vaccinia-Related Kinase 2 (Vrk-2) Bound to Bi-D1870 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:33.2 occ:1.00 F1 A:7DZ401 0.0 33.2 1.0 C14 A:7DZ401 1.3 30.2 1.0 C15 A:7DZ401 2.3 34.2 1.0 C13 A:7DZ401 2.3 30.4 1.0 O1 A:7DZ401 2.7 35.9 1.0 NZ A:LYS61 3.1 34.1 1.0 CD A:LYS61 3.2 30.9 1.0 CE A:LYS61 3.2 41.8 1.0 C11 A:7DZ401 3.3 31.8 1.0 CD1 A:ILE43 3.4 26.8 1.0 C16 A:7DZ401 3.6 33.1 1.0 C12 A:7DZ401 3.6 27.8 1.0 CG A:LYS61 3.6 30.5 1.0 CB A:LYS61 4.0 26.1 1.0 C17 A:7DZ401 4.1 31.5 1.0 O A:ALA185 4.3 47.7 1.0 C9 A:7DZ401 4.5 34.3 1.0 C7 A:7DZ401 4.5 34.0 1.0 CG1 A:ILE43 4.5 25.1 1.0 N2 A:7DZ401 4.6 25.6 1.0 F A:7DZ401 4.7 33.8 1.0 N4 A:7DZ401 4.8 27.8 1.0 O A:GLY38 4.9 50.5 1.0 OD1 A:ASP186 5.0 50.6 1.0 CG A:MET121 5.0 30.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Vaccinia-Related Kinase 2 (Vrk-2) Bound to Bi-D1870


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Vaccinia-Related Kinase 2 (Vrk-2) Bound to Bi-D1870 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:33.8 occ:1.00 F A:7DZ401 0.0 33.8 1.0 C16 A:7DZ401 1.3 33.1 1.0 C17 A:7DZ401 2.3 31.5 1.0 C15 A:7DZ401 2.3 34.2 1.0 O1 A:7DZ401 2.7 35.9 1.0 O A:HOH502 3.0 33.4 1.0 CE A:MET121 3.2 31.3 1.0 CG A:PRO101 3.2 34.0 1.0 CB A:PRO101 3.2 29.9 1.0 OH A:TYR77 3.4 44.3 1.0 O A:ALA185 3.6 47.7 1.0 C14 A:7DZ401 3.6 30.2 1.0 C12 A:7DZ401 3.6 27.8 1.0 CB A:MET121 3.8 26.6 1.0 CG A:MET121 3.9 30.6 1.0 C13 A:7DZ401 4.1 30.4 1.0 CD A:PRO101 4.2 30.4 1.0 SD A:MET121 4.3 35.6 1.0 CZ A:TYR77 4.3 46.5 1.0 C A:ALA185 4.4 43.5 1.0 CA A:ALA185 4.5 34.0 1.0 CB A:ALA185 4.6 35.1 1.0 CA A:PRO101 4.7 29.8 1.0 F1 A:7DZ401 4.7 33.2 1.0 N4 A:7DZ401 4.8 27.8 1.0 CE2 A:TYR77 4.8 35.0 1.0 CD1 A:LEU124 4.9 28.2 1.0

R.M.Counago, C.K.Allerston, P.Savitsky, H.Azevedo, P.H.Godoi, C.I.Wells, A.Mascarello, F.H.De Souza Gama, K.B.Massirer, W.J.Zuercher, C.R.W.Guimaraes, O.Gileadi. Structural Characterization of Human Vaccinia-Related Kinases (Vrk) Bound to Small-Molecule Inhibitors Identifies Different P-Loop Conformations. Sci Rep V. 7 7501 2017.
ISSN: ESSN 2045-2322
PubMed: 28790404
DOI: 10.1038/S41598-017-07755-Y