Fluorine in PDB 6hky: EG5-Inhibitor Complex

The structure of EG5-Inhibitor Complex, PDB code: 6hky 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)	47.91 / 2.75
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	95.811, 95.811, 125.953, 90.00, 90.00, 120.00
R / Rfree (%)	17.9 / 25.2

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

Magnesium

(Mg)

3 atoms

The binding sites of Fluorine atom in the EG5-Inhibitor Complex (pdb code 6hky). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the EG5-Inhibitor Complex, PDB code: 6hky:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 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:F403 b:36.4 occ:1.00 F16 A:GCE403 0.0 36.4 1.0 C14 A:GCE403 1.4 27.9 1.0 C13 A:GCE403 2.3 28.1 1.0 C15 A:GCE403 2.4 24.9 1.0 C A:GLY217 3.4 33.0 1.0 N A:ALA218 3.4 29.3 1.0 C12 A:GCE403 3.6 33.4 1.0 C10 A:GCE403 3.6 28.2 1.0 NH1 A:ARG221 3.6 22.1 1.0 CA A:GLY217 3.7 32.0 1.0 O A:GLY217 3.8 31.6 1.0 O A:LEU214 3.9 37.7 1.0 CD2 A:LEU160 3.9 29.8 1.0 CA A:ALA218 4.0 28.8 1.0 CZ A:ARG221 4.1 25.7 1.0 C11 A:GCE403 4.1 33.8 1.0 NH2 A:ARG221 4.4 22.9 1.0 CB A:ALA218 4.5 39.0 1.0 N A:GLY217 4.6 38.0 1.0 C A:LEU214 4.8 35.3 1.0 NE A:ARG221 4.8 28.0 1.0 CA A:LEU214 4.8 28.6 1.0 C08 A:GCE403 4.9 36.5 1.0 O A:HOH504 4.9 32.2 1.0

Fluorine binding site 2 out of 6 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:F403 b:31.7 occ:1.00 F17 A:GCE403 0.0 31.7 1.0 C11 A:GCE403 1.4 33.8 1.0 C12 A:GCE403 2.4 33.4 1.0 C10 A:GCE403 2.4 28.2 1.0 C08 A:GCE403 2.9 36.5 1.0 S07 A:GCE403 3.0 39.1 1.0 CG A:GLU116 3.3 27.8 1.0 CG2 A:ILE136 3.3 19.9 1.0 CB A:ILE136 3.4 24.5 1.0 CD1 A:ILE136 3.5 25.6 1.0 CB A:GLU116 3.6 27.4 1.0 C13 A:GCE403 3.6 28.1 1.0 C15 A:GCE403 3.7 24.9 1.0 CD A:GLU116 3.8 28.5 1.0 CD A:PRO137 4.0 26.8 1.0 CA A:GLU116 4.0 21.7 1.0 CG1 A:ILE136 4.0 26.5 1.0 C14 A:GCE403 4.1 27.9 1.0 OE1 A:GLU116 4.2 26.7 1.0 OE2 A:GLU116 4.2 24.7 1.0 N09 A:GCE403 4.4 45.7 1.0 C06 A:GCE403 4.6 41.0 1.0 CD2 A:LEU214 4.7 20.2 1.0 N A:PRO137 4.7 25.4 1.0 CA A:ILE136 4.7 22.3 1.0 O A:MET115 4.7 25.1 1.0 O A:HOH519 4.7 21.9 1.0 CD1 A:LEU214 4.8 23.6 1.0 O A:GLU116 4.9 28.6 1.0 C A:GLU116 4.9 24.1 1.0 C A:ILE136 5.0 24.2 1.0 CG A:PRO137 5.0 23.8 1.0

Fluorine binding site 3 out of 6 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:F403 b:38.6 occ:1.00 F16 B:GCE403 0.0 38.6 1.0 C14 B:GCE403 1.4 32.7 1.0 C15 B:GCE403 2.4 27.9 1.0 C13 B:GCE403 2.4 29.6 1.0 N B:ALA218 3.2 24.6 1.0 C B:GLY217 3.3 27.8 1.0 C10 B:GCE403 3.6 28.5 1.0 C12 B:GCE403 3.7 25.2 1.0 NH1 B:ARG221 3.7 21.6 1.0 O B:LEU214 3.7 31.0 1.0 CA B:GLY217 3.7 22.4 1.0 CA B:ALA218 3.7 19.0 1.0 O B:GLY217 3.8 26.4 1.0 CD2 B:LEU160 3.9 15.9 1.0 CZ B:ARG221 4.0 26.3 1.0 C11 B:GCE403 4.1 27.2 1.0 CB B:ALA218 4.2 17.4 1.0 NH2 B:ARG221 4.4 21.1 1.0 N B:GLY217 4.6 27.7 1.0 NE B:ARG221 4.6 31.1 1.0 C B:LEU214 4.7 29.9 1.0 C08 B:GCE403 4.8 28.0 1.0 CA B:LEU214 4.8 25.9 1.0 N09 B:GCE403 4.9 37.3 1.0 CD B:ARG221 5.0 29.5 1.0

Fluorine binding site 4 out of 6 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:F403 b:31.1 occ:1.00 F17 B:GCE403 0.0 31.1 1.0 C11 B:GCE403 1.4 27.2 1.0 C10 B:GCE403 2.4 28.5 1.0 C12 B:GCE403 2.4 25.2 1.0 C08 B:GCE403 2.9 28.0 1.0 S07 B:GCE403 2.9 36.5 1.0 CG2 B:ILE136 3.3 19.2 1.0 CB B:ILE136 3.4 28.5 1.0 CG B:GLU116 3.4 21.9 1.0 CD1 B:ILE136 3.6 18.8 1.0 C13 B:GCE403 3.6 29.6 1.0 CB B:GLU116 3.6 29.1 1.0 C15 B:GCE403 3.7 27.9 1.0 CD B:GLU116 3.9 23.6 1.0 CD B:PRO137 3.9 22.8 1.0 CA B:GLU116 4.0 26.4 1.0 CG1 B:ILE136 4.1 19.0 1.0 C14 B:GCE403 4.1 32.7 1.0 OE1 B:GLU116 4.2 24.6 1.0 N09 B:GCE403 4.4 37.3 1.0 OE2 B:GLU116 4.4 30.7 1.0 CD1 B:LEU214 4.4 27.3 1.0 CD2 B:LEU214 4.5 22.3 1.0 C06 B:GCE403 4.5 32.6 1.0 O B:MET115 4.5 22.8 1.0 N B:PRO137 4.6 24.2 1.0 CA B:ILE136 4.7 24.3 1.0 O B:GLU116 4.9 25.9 1.0 CG B:PRO137 4.9 21.3 1.0 C B:GLU116 4.9 23.4 1.0 C B:ILE136 5.0 23.7 1.0

Fluorine binding site 5 out of 6 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 5 of EG5-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:F403 b:46.0 occ:1.00 F16 C:GCE403 0.0 46.0 1.0 C14 C:GCE403 1.4 31.6 1.0 C15 C:GCE403 2.4 29.4 1.0 C13 C:GCE403 2.4 31.4 1.0 C C:GLY217 3.1 38.0 1.0 N C:ALA218 3.2 41.8 1.0 CA C:GLY217 3.5 36.4 1.0 O C:GLY217 3.5 31.4 1.0 O C:LEU214 3.5 43.7 1.0 C10 C:GCE403 3.6 31.8 1.0 C12 C:GCE403 3.6 35.4 1.0 CA C:ALA218 3.7 35.2 1.0 NH2 C:ARG221 3.7 32.0 1.0 C11 C:GCE403 4.1 30.5 1.0 CZ C:ARG221 4.2 33.2 1.0 CD C:ARG221 4.2 28.9 1.0 CD2 C:LEU160 4.3 16.0 1.0 CB C:ALA218 4.3 34.1 1.0 N C:GLY217 4.4 30.1 1.0 NE C:ARG221 4.4 26.1 1.0 C C:LEU214 4.5 33.6 1.0 CA C:LEU214 4.8 31.6 1.0 C08 C:GCE403 4.8 38.5 1.0 N09 C:GCE403 4.9 34.2 1.0 NH1 C:ARG221 5.0 29.6 1.0

Fluorine binding site 6 out of 6 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 6 of EG5-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:F403 b:33.0 occ:1.00 F17 C:GCE403 0.0 33.0 1.0 C11 C:GCE403 1.4 30.5 1.0 C12 C:GCE403 2.4 35.4 1.0 C10 C:GCE403 2.4 31.8 1.0 C08 C:GCE403 3.0 38.5 1.0 CG2 C:ILE136 3.1 25.7 1.0 S07 C:GCE403 3.1 47.9 1.0 CB C:ILE136 3.4 36.5 1.0 CG C:GLU116 3.5 34.2 1.0 CD1 C:ILE136 3.5 26.9 1.0 C13 C:GCE403 3.6 31.4 1.0 C15 C:GCE403 3.6 29.4 1.0 CB C:GLU116 3.8 34.0 1.0 CD C:GLU116 3.8 34.3 1.0 CG1 C:ILE136 4.0 35.0 1.0 OE1 C:GLU116 4.1 32.0 1.0 C14 C:GCE403 4.1 31.6 1.0 CD C:PRO137 4.2 31.7 1.0 CD2 C:LEU214 4.3 28.9 1.0 CA C:GLU116 4.3 28.6 1.0 OE2 C:GLU116 4.3 32.2 1.0 CD1 C:LEU214 4.4 30.8 1.0 N09 C:GCE403 4.5 34.2 1.0 C06 C:GCE403 4.7 47.2 1.0 CA C:ILE136 4.7 40.0 1.0 O C:MET115 4.8 33.0 1.0 N C:PRO137 4.8 36.5 1.0 CG C:LEU214 4.9 32.4 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