Fluorine in PDB 6hkx: EG5-Inhibitor Complex

The structure of EG5-Inhibitor Complex, PDB code: 6hkx was solved by S.K.Talapatra, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.42 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.910, 80.130, 135.810, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 27.1

The structure of EG5-Inhibitor Complex also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine atom in the EG5-Inhibitor Complex (pdb code 6hkx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the EG5-Inhibitor Complex, PDB code: 6hkx:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the EG5-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of EG5-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:25.8 occ:1.00 F16 A:GCE602 0.0 25.8 1.0 C14 A:GCE602 1.4 14.9 1.0 C15 A:GCE602 2.4 10.4 1.0 C13 A:GCE602 2.4 12.4 1.0 N A:ALA218 3.0 10.3 1.0 C A:GLY217 3.0 14.6 1.0 O A:GLY217 3.4 14.8 1.0 CA A:ALA218 3.4 9.2 1.0 CA A:GLY217 3.6 13.1 1.0 C10 A:GCE602 3.6 9.2 1.0 C12 A:GCE602 3.6 12.7 1.0 NH1 A:ARG221 3.7 15.2 1.0 CG A:ARG221 3.7 21.4 1.0 O A:LEU214 3.9 11.6 1.0 CZ A:ARG221 4.1 18.3 1.0 C11 A:GCE602 4.1 11.3 1.0 CD2 A:LEU160 4.2 9.9 1.0 CB A:ALA218 4.2 9.2 1.0 NE A:ARG221 4.3 12.5 1.0 CD A:ARG221 4.4 15.9 1.0 N A:GLY217 4.6 18.0 1.0 C A:ALA218 4.6 10.8 1.0 NH2 A:ARG221 4.7 15.7 1.0 CB A:ARG221 4.8 12.9 1.0 C08 A:GCE602 4.9 13.9 1.0

Fluorine binding site 2 out of 4 in the EG5-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of EG5-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:13.4 occ:1.00 F17 A:GCE602 0.0 13.4 1.0 C11 A:GCE602 1.4 11.3 1.0 C10 A:GCE602 2.3 9.2 1.0 C12 A:GCE602 2.4 12.7 1.0 C08 A:GCE602 2.7 13.9 1.0 S07 A:GCE602 2.9 24.6 1.0 CG2 A:ILE136 3.4 7.7 1.0 CG A:GLU116 3.6 8.0 1.0 C15 A:GCE602 3.6 10.4 1.0 CB A:ILE136 3.6 7.3 1.0 C13 A:GCE602 3.6 12.4 1.0 CB A:GLU116 3.8 10.1 1.0 CD1 A:ILE136 3.9 6.0 1.0 CD A:PRO137 3.9 10.7 1.0 CD A:GLU116 4.0 15.6 1.0 C14 A:GCE602 4.1 14.9 1.0 N09 A:GCE602 4.1 24.5 1.0 CA A:GLU116 4.2 7.6 1.0 OE1 A:GLU116 4.3 18.1 1.0 CG1 A:ILE136 4.3 7.9 1.0 CD1 A:LEU214 4.4 12.3 1.0 C06 A:GCE602 4.5 21.9 1.0 OE2 A:GLU116 4.6 14.6 1.0 N A:PRO137 4.6 10.6 1.0 CD2 A:LEU214 4.6 7.5 1.0 CG A:PRO137 4.7 12.0 1.0 O A:MET115 4.8 10.6 1.0 CA A:ILE136 4.8 8.0 1.0 O A:GLU116 5.0 10.9 1.0 CG A:LEU214 5.0 13.7 1.0

Fluorine binding site 3 out of 4 in the EG5-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of EG5-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:23.1 occ:1.00 F16 B:GCE602 0.0 23.1 1.0 C14 B:GCE602 1.4 12.7 1.0 C13 B:GCE602 2.3 15.9 1.0 C15 B:GCE602 2.4 9.7 1.0 C B:GLY217 3.1 13.4 1.0 N B:ALA218 3.2 14.4 1.0 CA B:GLY217 3.5 11.3 1.0 NH1 B:ARG221 3.5 8.0 1.0 C10 B:GCE602 3.6 21.4 1.0 C12 B:GCE602 3.6 13.4 1.0 O B:GLY217 3.6 16.5 1.0 CD2 B:LEU160 3.7 18.0 1.0 CA B:ALA218 3.8 9.7 1.0 CZ B:ARG221 3.8 8.7 1.0 CG B:ARG221 3.9 11.0 1.0 O B:LEU214 4.0 11.4 1.0 C11 B:GCE602 4.1 18.7 1.0 NE B:ARG221 4.2 9.9 1.0 NH2 B:ARG221 4.4 5.1 1.0 CD B:ARG221 4.4 14.8 1.0 N B:GLY217 4.6 14.5 1.0 CB B:ALA218 4.7 8.9 1.0 OE1 B:GLU116 4.8 18.4 1.0 C08 B:GCE602 4.9 21.1 1.0

Fluorine binding site 4 out of 4 in the EG5-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of EG5-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:15.1 occ:1.00 F17 B:GCE602 0.0 15.1 1.0 C11 B:GCE602 1.4 18.7 1.0 C10 B:GCE602 2.4 21.4 1.0 C12 B:GCE602 2.4 13.4 1.0 S07 B:GCE602 2.7 22.3 1.0 C08 B:GCE602 2.7 21.1 1.0 CB B:GLU116 3.5 17.4 1.0 C15 B:GCE602 3.6 9.7 1.0 C13 B:GCE602 3.7 15.9 1.0 CG B:GLU116 3.8 15.6 1.0 OE1 B:GLU116 3.9 18.4 1.0 CB B:ILE136 3.9 10.7 1.0 N09 B:GCE602 3.9 25.4 1.0 CD B:PRO137 3.9 11.3 1.0 CA B:GLU116 3.9 15.5 1.0 CG2 B:ILE136 3.9 12.2 1.0 CD1 B:LEU214 4.0 11.4 1.0 C14 B:GCE602 4.1 12.7 1.0 CD B:GLU116 4.1 16.2 1.0 CD1 B:ILE136 4.2 7.1 1.0 C06 B:GCE602 4.3 22.8 1.0 CD2 B:LEU214 4.4 6.8 1.0 O B:GLU116 4.5 15.1 1.0 CG B:PRO137 4.6 9.8 1.0 N B:PRO137 4.6 10.5 1.0 C B:GLU116 4.6 16.6 1.0 CG1 B:ILE136 4.6 10.1 1.0 C19 B:GCE602 4.7 21.6 1.0 O B:MET115 4.7 18.9 1.0 CG B:LEU214 4.7 10.0 1.0 N05 B:GCE602 4.8 16.8 1.0

R.L.Indorato, S.K.Talapatra, F.Lin, S.Haider, S.P.Mackay, F.Kozielski, D.A.Skoufias. Is the Fate of Clinical Candidate Arry-520 Already Sealed? Predicting Resistance in EG5-Inhibitor Complexes. Mol.Cancer Ther. 2019.
ISSN: ESSN 1538-8514
PubMed: 31488701
DOI: 10.1158/1535-7163.MCT-19-0154