Magnesium 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:

Fluorine

(F)

4 atoms

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

Magnesium binding site 1 out of 2 in the EG5-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of EG5-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:6.5 occ:1.00 O A:HOH731 1.9 9.3 1.0 O A:HOH746 2.1 5.2 1.0 OG1 A:THR112 2.1 7.7 1.0 O A:HOH722 2.2 6.2 1.0 O1B A:ADP601 2.2 4.5 1.0 O A:HOH732 2.7 13.0 1.0 CB A:THR112 3.1 6.1 1.0 O3B A:ADP601 3.1 5.0 1.0 PB A:ADP601 3.1 5.3 1.0 N A:THR112 3.8 5.3 1.0 O A:HOH747 3.9 8.6 1.0 CA A:THR112 4.0 6.6 1.0 O2A A:ADP601 4.1 10.0 1.0 O A:HOH724 4.2 15.7 1.0 O2B A:ADP601 4.2 6.3 1.0 CG2 A:THR112 4.2 6.7 1.0 OD1 A:ASP265 4.3 8.3 1.0 O3A A:ADP601 4.3 4.8 1.0 O A:SER232 4.4 8.0 1.0 O A:HOH794 4.5 5.7 1.0 PA A:ADP601 4.5 7.0 1.0 O1A A:ADP601 4.6 10.3 1.0 NZ A:LYS111 4.6 6.5 1.0 O A:HOH792 4.6 6.5 1.0 OD2 A:ASP265 4.7 9.2 1.0 O A:HOH711 4.8 8.5 1.0 O A:HOH758 4.8 7.2 1.0 CE A:LYS111 4.8 5.2 1.0 CB A:LYS111 4.9 4.4 1.0 CG A:ASP265 4.9 9.0 1.0 C A:LYS111 4.9 6.2 1.0

Magnesium binding site 2 out of 2 in the EG5-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of EG5-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg603 b:7.4 occ:1.00 O B:HOH719 2.0 4.8 1.0 OG1 B:THR112 2.4 7.5 1.0 O B:HOH729 2.6 6.0 1.0 O1B B:ADP601 2.6 5.8 1.0 CB B:THR112 3.2 6.5 1.0 O B:HOH783 3.6 12.8 1.0 O B:HOH790 3.7 7.1 1.0 O B:SER232 3.7 10.9 1.0 PB B:ADP601 3.9 4.2 1.0 CG2 B:THR112 3.9 7.3 1.0 O2A B:ADP601 4.0 19.9 1.0 O3B B:ADP601 4.2 5.2 1.0 O B:HOH706 4.3 7.0 1.0 O B:HOH736 4.3 8.3 1.0 OD1 B:ASP265 4.4 8.1 1.0 CA B:THR112 4.4 9.3 1.0 OG B:SER232 4.5 6.8 0.8 N B:THR112 4.5 10.2 1.0 OD2 B:ASP265 4.6 6.0 1.0 C B:SER232 4.8 9.8 1.0 PA B:ADP601 4.8 12.9 1.0 O3A B:ADP601 4.8 5.5 1.0 CB B:SER232 4.9 8.2 0.8 O2B B:ADP601 4.9 11.3 1.0 CG B:ASP265 5.0 9.8 1.0 CB B:SER232 5.0 7.6 0.2 O1A B:ADP601 5.0 12.8 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