Fluorine in PDB 3l9h: X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085

The structure of X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085, PDB code: 3l9h was solved by T.Knoechel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	160.950, 79.718, 69.513, 90.00, 96.88, 90.00
R / Rfree (%)	23.4 / 25.8

The binding sites of Fluorine atom in the X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085 (pdb code 3l9h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085, PDB code: 3l9h:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:29.9 occ:1.00 F23 A:EMQ601 0.0 29.9 1.0 C22 A:EMQ601 1.4 28.0 1.0 F25 A:EMQ601 2.3 32.0 1.0 F24 A:EMQ601 2.3 30.4 1.0 C2 A:EMQ601 2.4 29.0 1.0 C3 A:EMQ601 2.8 25.1 1.0 NH2 A:ARG221 2.8 29.1 1.0 CD2 A:LEU160 3.4 27.1 1.0 CZ A:ARG221 3.4 30.1 1.0 OE2 A:GLU116 3.4 32.5 1.0 NH1 A:ARG221 3.5 26.0 1.0 C5 A:EMQ601 3.6 28.8 1.0 CD2 A:PHE239 3.8 23.0 1.0 CD A:GLU116 4.0 28.9 1.0 CD1 A:LEU160 4.0 23.7 1.0 C4 A:EMQ601 4.1 27.4 1.0 CE2 A:PHE239 4.2 24.8 1.0 CG A:LEU160 4.3 24.0 1.0 OE1 A:GLU116 4.4 30.9 1.0 NE A:ARG221 4.4 31.2 1.0 CD1 A:ILE136 4.7 29.5 1.0 CG A:GLU116 4.8 28.2 1.0 C6 A:EMQ601 4.8 30.3 1.0 CG A:PHE239 4.9 23.6 1.0 C7 A:EMQ601 5.0 29.5 1.0

Fluorine binding site 2 out of 6 in the X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:30.4 occ:1.00 F24 A:EMQ601 0.0 30.4 1.0 C22 A:EMQ601 1.4 28.0 1.0 F25 A:EMQ601 2.3 32.0 1.0 F23 A:EMQ601 2.3 29.9 1.0 C2 A:EMQ601 2.4 29.0 1.0 C5 A:EMQ601 2.8 28.8 1.0 NH1 A:ARG221 3.1 26.0 1.0 N A:ALA218 3.4 31.8 1.0 CZ A:ARG221 3.4 30.1 1.0 C A:GLY217 3.4 30.9 1.0 C3 A:EMQ601 3.7 25.1 1.0 CA A:GLY217 3.7 32.2 1.0 CD2 A:LEU160 3.7 27.1 1.0 NH2 A:ARG221 3.7 29.1 1.0 O A:GLY217 4.0 30.9 1.0 CA A:ALA218 4.0 30.1 1.0 O A:LEU214 4.0 36.5 1.0 NE A:ARG221 4.1 31.2 1.0 C6 A:EMQ601 4.2 30.3 1.0 CG A:ARG221 4.4 30.7 1.0 OE2 A:GLU116 4.6 32.5 1.0 O A:HOH413 4.6 39.0 1.0 CB A:ALA218 4.7 30.8 1.0 CD A:ARG221 4.7 34.4 1.0 N A:GLY217 4.7 33.8 1.0 OE1 A:GLU116 4.7 30.9 1.0 C4 A:EMQ601 4.8 27.4 1.0 CD A:GLU116 4.9 28.9 1.0

Fluorine binding site 3 out of 6 in the X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:32.0 occ:1.00 F25 A:EMQ601 0.0 32.0 1.0 C22 A:EMQ601 1.4 28.0 1.0 F24 A:EMQ601 2.3 30.4 1.0 F23 A:EMQ601 2.3 29.9 1.0 C2 A:EMQ601 2.4 29.0 1.0 C3 A:EMQ601 3.2 25.1 1.0 C5 A:EMQ601 3.2 28.8 1.0 CD2 A:LEU160 3.5 27.1 1.0 CE2 A:PHE239 3.6 24.8 1.0 CD2 A:LEU214 3.9 31.9 1.0 CD2 A:PHE239 3.9 23.0 1.0 O A:LEU214 4.0 36.5 1.0 CA A:GLY217 4.1 32.2 1.0 CA A:LEU214 4.1 36.4 1.0 CD2 A:LEU172 4.3 35.4 1.0 C4 A:EMQ601 4.4 27.4 1.0 C6 A:EMQ601 4.5 30.3 1.0 C A:LEU214 4.5 37.0 1.0 CB A:LEU214 4.6 34.2 1.0 C A:GLY217 4.6 30.9 1.0 CG A:LEU160 4.7 24.0 1.0 N A:ALA218 4.7 31.8 1.0 N A:GLY217 4.8 33.8 1.0 CZ A:PHE239 4.8 24.2 1.0 NH2 A:ARG221 4.8 29.1 1.0 CG A:LEU214 4.9 34.0 1.0 O A:ILE213 4.9 38.7 1.0 C7 A:EMQ601 5.0 29.5 1.0 CD1 A:LEU160 5.0 23.7 1.0

Fluorine binding site 4 out of 6 in the X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085 within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:28.2 occ:1.00 F23 B:EMQ602 0.0 28.2 1.0 C22 B:EMQ602 1.4 29.5 1.0 F24 B:EMQ602 2.3 30.3 1.0 F25 B:EMQ602 2.3 31.4 1.0 C2 B:EMQ602 2.4 30.1 1.0 C3 B:EMQ602 2.8 28.6 1.0 NH2 B:ARG221 3.1 33.8 1.0 NH1 B:ARG221 3.3 30.5 1.0 CZ B:ARG221 3.3 33.4 1.0 CD2 B:LEU160 3.4 21.2 1.0 C5 B:EMQ602 3.6 31.7 1.0 OE2 B:GLU116 3.7 32.9 1.0 CD B:GLU116 3.7 31.7 1.0 OE1 B:GLU116 3.9 31.4 1.0 CD2 B:PHE239 4.0 22.6 1.0 C4 B:EMQ602 4.1 31.5 1.0 NE B:ARG221 4.3 35.2 1.0 CD1 B:LEU160 4.3 21.8 1.0 CG B:GLU116 4.3 30.6 1.0 CE2 B:PHE239 4.4 25.0 1.0 CG B:LEU160 4.5 23.4 1.0 C6 B:EMQ602 4.7 34.3 1.0 CD1 B:ILE136 4.7 30.3 1.0 C7 B:EMQ602 4.9 33.0 1.0 CG B:PHE239 5.0 25.1 1.0

Fluorine binding site 5 out of 6 in the X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085 within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:30.3 occ:1.00 F24 B:EMQ602 0.0 30.3 1.0 C22 B:EMQ602 1.4 29.5 1.0 F23 B:EMQ602 2.3 28.2 1.0 F25 B:EMQ602 2.3 31.4 1.0 C2 B:EMQ602 2.4 30.1 1.0 C5 B:EMQ602 2.8 31.7 1.0 NH1 B:ARG221 3.0 30.5 1.0 CZ B:ARG221 3.4 33.4 1.0 N B:ALA218 3.4 28.7 1.0 C B:GLY217 3.5 27.3 1.0 C3 B:EMQ602 3.7 28.6 1.0 CA B:GLY217 3.8 27.2 1.0 NE B:ARG221 3.8 35.2 1.0 CD2 B:LEU160 3.9 21.2 1.0 O B:GLY217 3.9 27.3 1.0 O B:LEU214 3.9 29.3 1.0 CA B:ALA218 4.0 28.6 1.0 NH2 B:ARG221 4.0 33.8 1.0 CD B:ARG221 4.0 33.8 1.0 C6 B:EMQ602 4.2 34.3 1.0 OE1 B:GLU116 4.2 31.4 1.0 CB B:ALA218 4.6 26.7 1.0 O B:HOH422 4.6 34.5 1.0 CD B:GLU116 4.7 31.7 1.0 O B:HOH491 4.8 41.1 1.0 N B:GLY217 4.8 30.2 1.0 C4 B:EMQ602 4.8 31.5 1.0 OE2 B:GLU116 4.9 32.9 1.0 CG B:ARG221 5.0 32.2 1.0 C B:LEU214 5.0 32.0 1.0

Fluorine binding site 6 out of 6 in the X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Structure of Mitotic Kinesin-5 (Ksp, KIF11, EG5)in Complex with the Hexahydro-2H-Pyrano[3,2-C]Quinoline Emd 534085 within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:31.4 occ:1.00 F25 B:EMQ602 0.0 31.4 1.0 C22 B:EMQ602 1.4 29.5 1.0 F23 B:EMQ602 2.3 28.2 1.0 F24 B:EMQ602 2.3 30.3 1.0 C2 B:EMQ602 2.4 30.1 1.0 C3 B:EMQ602 3.2 28.6 1.0 C5 B:EMQ602 3.3 31.7 1.0 CD2 B:LEU160 3.5 21.2 1.0 O B:LEU214 3.8 29.3 1.0 CE2 B:PHE239 3.8 25.0 1.0 CA B:GLY217 3.9 27.2 1.0 CD2 B:LEU214 3.9 30.2 1.0 CD2 B:PHE239 4.0 22.6 1.0 CD2 B:LEU172 4.1 32.1 1.0 CA B:LEU214 4.1 31.1 1.0 C B:LEU214 4.4 32.0 1.0 C B:GLY217 4.4 27.3 1.0 C4 B:EMQ602 4.5 31.5 1.0 C6 B:EMQ602 4.5 34.3 1.0 CB B:LEU214 4.6 31.5 1.0 N B:ALA218 4.6 28.7 1.0 N B:GLY217 4.7 30.2 1.0 CG B:LEU160 4.8 23.4 1.0 O B:ILE213 4.8 29.6 1.0 CG B:LEU172 4.8 34.0 1.0 NH1 B:ARG221 4.9 30.5 1.0 CG B:LEU214 5.0 32.7 1.0 C7 B:EMQ602 5.0 33.0 1.0 CZ B:ARG221 5.0 33.4 1.0

K.Schiemann, D.Finsinger, F.Zenke, C.Amendt, T.Knochel, D.Bruge, H.P.Buchstaller, U.Emde, W.Stahle, S.Anzali. The Discovery and Optimization of Hexahydro-2H-Pyrano[3,2-C]Quinolines (Hhpqs) As Potent and Selective Inhibitors of the Mitotic Kinesin-5. Bioorg.Med.Chem.Lett. V. 20 1491 2010.
ISSN: ISSN 0960-894X
PubMed: 20149654
DOI: 10.1016/J.BMCL.2010.01.110