Fluorine in PDB 2q2y: Crystal Structure of Ksp in Complex with Inhibitor 1

The structure of Crystal Structure of Ksp in Complex with Inhibitor 1, PDB code: 2q2y was solved by Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.90 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.860, 79.800, 159.570, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 25.2

The structure of Crystal Structure of Ksp in Complex with Inhibitor 1 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 1 (pdb code 2q2y). 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 1, PDB code: 2q2y:
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 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F604 b:32.9 occ:1.00 F1 A:MKR604 0.0 32.9 1.0 C1 A:MKR604 1.3 31.9 1.0 C6 A:MKR604 2.3 30.9 1.0 C2 A:MKR604 2.4 37.2 1.0 CD2 A:LEU160 3.2 29.3 1.0 CA A:GLY217 3.4 41.0 1.0 C A:GLY217 3.6 44.7 1.0 C5 A:MKR604 3.6 29.5 1.0 C3 A:MKR604 3.6 39.4 1.0 N A:ALA218 3.8 38.6 1.0 O A:LEU214 3.9 39.5 1.0 C4 A:MKR604 4.1 32.2 1.0 O A:GLY217 4.1 43.9 1.0 NH1 A:ARG221 4.1 35.7 1.0 CZ A:ARG221 4.2 41.8 1.0 N A:GLY217 4.4 40.3 1.0 CD2 A:LEU172 4.5 40.8 1.0 NE A:ARG221 4.5 27.4 1.0 CA A:LEU214 4.5 26.8 1.0 NH2 A:ARG221 4.6 26.0 1.0 CA A:ALA218 4.6 37.5 1.0 C A:LEU214 4.7 34.8 1.0 CD A:ARG221 4.7 27.0 1.0 CG A:LEU160 4.7 26.4 1.0 CB A:LEU214 4.9 24.9 1.0 N2 A:MKR604 4.9 41.5 1.0 CD2 A:LEU214 5.0 23.6 1.0

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


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F605 b:41.4 occ:1.00 F1 B:MKR605 0.0 41.4 1.0 C1 B:MKR605 1.3 37.2 1.0 C6 B:MKR605 2.3 35.1 1.0 C2 B:MKR605 2.4 33.3 1.0 CD2 B:LEU160 3.4 38.1 1.0 C5 B:MKR605 3.6 33.9 1.0 C3 B:MKR605 3.6 33.8 1.0 CA B:GLY217 3.8 28.4 1.0 C B:GLY217 3.9 32.4 1.0 O B:LEU214 3.9 34.1 1.0 N B:ALA218 3.9 27.9 1.0 C4 B:MKR605 4.0 34.5 1.0 CA B:LEU214 4.3 30.5 1.0 NH1 B:ARG221 4.4 31.9 1.0 CZ B:ARG221 4.4 52.4 1.0 O B:GLY217 4.5 33.6 1.0 C B:LEU214 4.6 34.4 1.0 CD2 B:LEU172 4.6 30.7 1.0 N B:GLY217 4.6 29.9 1.0 CA B:ALA218 4.7 29.3 1.0 NH2 B:ARG221 4.7 40.3 1.0 NE B:ARG221 4.8 39.1 1.0 CE2 B:PHE239 4.8 30.3 1.0 N2 B:MKR605 4.9 32.7 1.0 CB B:LEU214 4.9 29.6 1.0 CG B:LEU160 4.9 36.5 1.0 CD2 B:LEU214 4.9 36.5 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