Fluorine in PDB 2q2z: Crystal Structure of Ksp in Complex with Inhibitor 22

The structure of Crystal Structure of Ksp in Complex with Inhibitor 22, PDB code: 2q2z was solved by Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.60 / 3.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.200, 79.450, 160.570, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 29

The structure of Crystal Structure of Ksp in Complex with Inhibitor 22 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Ksp in Complex with Inhibitor 22 (pdb code 2q2z). 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 Ksp in Complex with Inhibitor 22, PDB code: 2q2z:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Ksp in Complex with Inhibitor 22


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 Ksp in Complex with Inhibitor 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:F604 b:41.0 occ:1.00 F40 A:MKK604 0.0 41.0 1.0 C4 A:MKK604 1.3 38.6 1.0 C5 A:MKK604 2.2 37.4 1.0 C3 A:MKK604 2.3 40.8 1.0 N4 A:MKK604 2.9 46.1 1.0 CG2 A:ILE136 3.0 38.4 1.0 C14 A:MKK604 3.0 48.2 1.0 CG A:GLU116 3.3 29.6 1.0 CB A:GLU116 3.3 30.6 1.0 C6 A:MKK604 3.5 37.5 1.0 CD A:PRO137 3.5 36.0 1.0 CA A:GLU116 3.6 28.2 1.0 C2 A:MKK604 3.7 37.8 1.0 CG A:PRO137 3.7 37.4 1.0 CB A:ILE136 3.8 38.5 1.0 CD A:GLU116 3.9 30.0 1.0 N1 A:MKK604 4.1 50.6 1.0 C1 A:MKK604 4.1 33.9 1.0 O A:GLU116 4.1 26.2 1.0 OE1 A:GLU116 4.1 26.0 1.0 C A:GLU116 4.3 27.6 1.0 CD1 A:LEU214 4.3 27.3 1.0 C13 A:MKK604 4.5 52.2 1.0 N A:PRO137 4.6 35.0 1.0 OE2 A:GLU116 4.7 29.9 1.0 N A:GLU116 4.7 29.5 1.0 O A:MET115 4.8 29.9 1.0 CG1 A:ILE136 4.8 37.5 1.0 CA A:ILE136 4.9 35.9 1.0 CD2 A:LEU214 4.9 25.6 1.0 C A:ILE136 5.0 36.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Ksp in Complex with Inhibitor 22


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 Ksp in Complex with Inhibitor 22 within 5.0Å range: probe atom residue distance (Å) B Occ B:F605 b:46.4 occ:1.00 F40 B:MKK605 0.0 46.4 1.0 C4 B:MKK605 1.3 43.2 1.0 C3 B:MKK605 2.3 40.5 1.0 C5 B:MKK605 2.4 38.9 1.0 N4 B:MKK605 2.8 42.6 1.0 C14 B:MKK605 2.9 47.0 1.0 CB B:GLU116 3.1 30.3 1.0 CA B:GLU116 3.3 28.9 1.0 CD B:PRO137 3.3 28.3 1.0 O B:GLU116 3.4 26.1 1.0 CG B:GLU116 3.6 29.8 1.0 C6 B:MKK605 3.7 36.8 1.0 C2 B:MKK605 3.7 38.6 1.0 C B:GLU116 3.7 27.6 1.0 N1 B:MKK605 4.0 48.2 1.0 CB B:ILE136 4.0 39.4 1.0 CG2 B:ILE136 4.0 41.1 1.0 OE1 B:GLU116 4.0 32.0 1.0 CD B:GLU116 4.1 30.9 1.0 CG B:PRO137 4.1 29.3 1.0 C1 B:MKK605 4.2 35.6 1.0 C13 B:MKK605 4.3 49.9 1.0 N B:PRO137 4.5 27.5 1.0 O B:MET115 4.5 30.9 1.0 N B:GLU116 4.6 30.0 1.0 C17 B:MKK605 4.7 47.1 1.0 C23 B:MKK605 4.7 44.4 1.0 C24 B:MKK605 4.8 52.4 1.0 CD1 B:ILE136 4.8 40.8 1.0 CA B:ILE136 4.9 34.3 1.0 CD1 B:LEU214 4.9 29.7 1.0 N B:GLY117 5.0 27.9 1.0 CG1 B:ILE136 5.0 40.6 1.0

A.J.Roecker, P.J.Coleman, S.P.Mercer, J.D.Schreier, C.A.Buser, E.S.Walsh, K.Hamilton, R.B.Lobell, W.Tao, R.E.Diehl, V.J.South, J.P.Davide, N.E.Kohl, Y.Yan, L.C.Kuo, C.Li, C.Fernandez-Metzler, E.A.Mahan, T.Prueksaritanont, G.D.Hartman. Kinesin Spindle Protein (Ksp) Inhibitors. Part 8: Design and Synthesis of 1,4-Diaryl-4,5-Dihydropyrazoles As Potent Inhibitors of the Mitotic Kinesin Ksp. Bioorg.Med.Chem.Lett. V. 17 5677 2007.
ISSN: ISSN 0960-894X
PubMed: 17766111
DOI: 10.1016/J.BMCL.2007.07.074