Fluorine in PDB 2xbj: Crystal Structure of CHK2 in Complex with An Inhibitor

All present enzymatic activity of Crystal Structure of CHK2 in Complex with An Inhibitor:
2.7.11.1;

The structure of Crystal Structure of CHK2 in Complex with An Inhibitor, PDB code: 2xbj was solved by V.E.Anderson, M.I.Walton, P.D.Eve, J.J.Caldwell, L.H.Pearl, A.W.Oliver, I.Collins, M.D.Garrett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.047 / 2.30
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.100, 91.100, 92.960, 90.00, 90.00, 120.00
R / Rfree (%)	19.37 / 24.33

The structure of Crystal Structure of CHK2 in Complex with An Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of CHK2 in Complex with An Inhibitor (pdb code 2xbj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of CHK2 in Complex with An Inhibitor, PDB code: 2xbj:

Fluorine binding site 1 out of 1 in the Crystal Structure of CHK2 in Complex with An Inhibitor


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 CHK2 in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1513 b:54.8 occ:1.00 F27 A:XBJ1513 0.0 54.8 1.0 C25 A:XBJ1513 1.3 46.2 1.0 C26 A:XBJ1513 2.3 47.6 1.0 C24 A:XBJ1513 2.5 50.0 1.0 MG A:MG1514 3.3 62.1 1.0 N A:NO31516 3.5 52.7 0.8 CD1 A:LEU301 3.6 44.3 1.0 O1 A:NO31516 3.6 55.9 0.6 O2 A:NO31516 3.7 52.5 0.6 C21 A:XBJ1513 3.7 47.7 1.0 C23 A:XBJ1513 3.8 46.0 1.0 CG2 A:THR367 3.9 46.5 1.0 CB A:THR367 3.9 45.8 1.0 O3 A:NO31516 4.1 55.2 0.4 C22 A:XBJ1513 4.3 43.1 1.0 CG1 A:ILE286 4.3 52.8 1.0 CD2 A:LEU301 4.4 44.5 1.0 CG A:LEU301 4.4 42.7 1.0 OG1 A:THR367 4.5 49.9 1.0 CD1 A:LEU354 4.6 51.5 1.0 CD A:LYS249 4.7 60.6 1.0 CG2 A:ILE286 4.8 38.0 1.0 CB A:LEU301 4.9 47.9 1.0 C07 A:XBJ1513 4.9 46.5 1.0 CD1 A:ILE286 5.0 50.2 1.0 N08 A:XBJ1513 5.0 48.4 1.0

J.J.Caldwell, E.J.Welsh, C.Matijssen, V.E.Anderson, L.Antoni, K.Boxall, F.Urban, A.Hayes, F.I.Raynaud, L.J.Rigoreau, T.Raynham, G.W.Aherne, L.H.Pearl, A.W.Oliver, M.D.Garrett, I.Collins. Structure-Based Design of Potent and Selective 2- (Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2. J.Med.Chem. V. 54 580 2011.
ISSN: ISSN 0022-2623
PubMed: 21186793
DOI: 10.1021/JM101150B