Fluorine in PDB 2x7e: Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol

The structure of Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol, PDB code: 2x7e was solved by H.Y.K.Kaan, V.Ulaganathan, O.Rath, C.Laggner, H.Prokopcova, D.Dallinger, C.O.Kappe, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.597, 79.849, 160.063, 90.00, 90.00, 90.00
R / Rfree (%)	19.583 / 27.323

The structure of Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol (pdb code 2x7e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol, PDB code: 2x7e:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol


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 Kinesin EG5 in Complex with (R)-Fluorastrol within 5.0Å range: probe atom residue distance (Å) B Occ A:F1365 b:21.5 occ:1.00 FAG A:X7E1365 0.0 21.5 1.0 CAW A:X7E1365 1.3 21.3 1.0 CAV A:X7E1365 2.3 22.2 1.0 CAN A:X7E1365 2.4 20.7 1.0 FAF A:X7E1365 2.6 25.9 1.0 CD2 A:LEU160 3.5 9.9 1.0 CE2 A:PHE239 3.5 12.6 1.0 CD2 A:PHE239 3.6 8.3 1.0 CAL A:X7E1365 3.6 18.3 1.0 CAU A:X7E1365 3.6 16.6 1.0 CAJ A:X7E1365 4.1 17.8 1.0 CD2 A:LEU214 4.2 11.5 1.0 O A:LEU214 4.5 15.7 1.0 CA A:LEU214 4.6 14.0 1.0 CG A:LEU160 4.7 10.8 1.0 CA A:GLY217 4.7 15.3 1.0 OE2 A:GLU116 4.7 22.0 1.0 NH2 A:ARG221 4.7 25.5 1.0 CZ A:PHE239 4.8 9.7 1.0 CB A:LEU214 4.8 12.9 1.0 CG A:PHE239 4.8 11.0 1.0 CAQ A:X7E1365 4.9 12.7 1.0 CD2 A:LEU172 4.9 20.4 1.0 CD1 A:LEU160 4.9 4.8 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol


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 Kinesin EG5 in Complex with (R)-Fluorastrol within 5.0Å range: probe atom residue distance (Å) B Occ A:F1365 b:25.9 occ:1.00 FAF A:X7E1365 0.0 25.9 1.0 CAV A:X7E1365 1.3 22.2 1.0 CAW A:X7E1365 2.3 21.3 1.0 CAL A:X7E1365 2.4 18.3 1.0 FAG A:X7E1365 2.6 21.5 1.0 CZ A:ARG221 3.3 26.6 1.0 NH2 A:ARG221 3.3 25.5 1.0 CD2 A:LEU160 3.4 9.9 1.0 C A:GLY217 3.4 14.5 1.0 NE A:ARG221 3.5 27.5 1.0 CA A:GLY217 3.5 15.3 1.0 CAN A:X7E1365 3.6 20.7 1.0 CAJ A:X7E1365 3.6 17.8 1.0 N A:ALA218 3.6 12.2 1.0 NH1 A:ARG221 3.7 22.9 1.0 O A:GLY217 3.9 12.8 1.0 CAU A:X7E1365 4.1 16.6 1.0 CG A:ARG221 4.1 18.9 1.0 CA A:ALA218 4.2 12.1 1.0 CD A:ARG221 4.2 23.0 1.0 O A:LEU214 4.3 15.7 1.0 OE2 A:GLU116 4.6 22.0 1.0 N A:GLY217 4.7 16.7 1.0 CD A:GLU116 4.9 17.4 1.0 CB A:ALA218 4.9 9.1 1.0 CG A:LEU160 5.0 10.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol within 5.0Å range: probe atom residue distance (Å) B Occ B:F1365 b:25.1 occ:1.00 FAG B:X7E1365 0.0 25.1 1.0 CAW B:X7E1365 1.3 20.3 1.0 CAV B:X7E1365 2.3 18.1 1.0 CAN B:X7E1365 2.4 17.7 1.0 FAF B:X7E1365 2.5 21.2 1.0 CD2 B:LEU160 3.3 8.4 1.0 CE2 B:PHE239 3.5 12.3 1.0 CAL B:X7E1365 3.6 13.2 1.0 CD2 B:PHE239 3.7 9.1 1.0 CAU B:X7E1365 3.7 14.5 1.0 CD2 B:LEU214 4.0 12.8 1.0 CAJ B:X7E1365 4.1 16.0 1.0 O B:LEU214 4.3 17.8 1.0 CA B:LEU214 4.4 15.6 1.0 CD2 B:LEU172 4.4 15.7 1.0 CG B:LEU160 4.5 11.0 1.0 CA B:GLY217 4.6 18.8 1.0 CB B:LEU214 4.7 14.8 1.0 CZ B:PHE239 4.7 13.0 1.0 OE2 B:GLU116 4.8 21.3 1.0 CD1 B:LEU160 4.8 2.8 1.0 C B:LEU214 4.8 16.8 1.0 CG B:PHE239 4.9 10.1 1.0 CAQ B:X7E1365 4.9 11.8 1.0 CB B:LEU160 5.0 9.9 1.0 CG B:LEU214 5.0 13.9 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol within 5.0Å range: probe atom residue distance (Å) B Occ B:F1365 b:21.2 occ:1.00 FAF B:X7E1365 0.0 21.2 1.0 CAV B:X7E1365 1.3 18.1 1.0 CAW B:X7E1365 2.3 20.3 1.0 CAL B:X7E1365 2.4 13.2 1.0 FAG B:X7E1365 2.5 25.1 1.0 CD2 B:LEU160 3.1 8.4 1.0 C B:GLY217 3.4 18.0 1.0 CZ B:ARG221 3.5 17.4 1.0 CA B:GLY217 3.5 18.8 1.0 NH1 B:ARG221 3.5 15.6 1.0 CAN B:X7E1365 3.6 17.7 1.0 CAJ B:X7E1365 3.6 16.0 1.0 NE B:ARG221 3.6 17.6 1.0 N B:ALA218 3.8 15.8 1.0 O B:GLY217 3.8 18.3 1.0 NH2 B:ARG221 3.9 15.8 1.0 CD B:ARG221 4.0 16.6 1.0 CAU B:X7E1365 4.1 14.5 1.0 OE2 B:GLU116 4.3 21.3 1.0 O B:LEU214 4.3 17.8 1.0 CA B:ALA218 4.4 15.4 1.0 CG B:LEU160 4.6 11.0 1.0 CG B:ARG221 4.6 17.5 1.0 N B:GLY217 4.7 19.4 1.0 OE1 B:GLU162 4.9 22.8 1.0

H.Y.K.Kaan, V.Ulaganathan, O.Rath, H.Prokopcova, D.Dallinger, C.O.Kappe, F.Kozielski. Structural Basis For Inhibition of EG5 By Dihydropyrimidines: Stereoselectivity of Antimitotic Inhibitors Enastron, Dimethylenastron and Fluorastrol. J.Med.Chem. V. 53 5676 2010.
ISSN: ISSN 0022-2623
PubMed: 20597485
DOI: 10.1021/JM100421N