Magnesium 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:

Fluorine

(F)

6 atoms

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

Magnesium binding site 1 out of 3 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:Mg402 b:36.5 occ:1.00 O A:HOH503 2.0 22.2 1.0 O A:HOH510 2.2 23.0 1.0 O3B A:ADP401 2.8 18.8 1.0 OG1 A:THR112 3.1 17.5 1.0 O1B A:ADP401 3.3 23.4 1.0 PB A:ADP401 3.6 22.7 1.0 O A:SER232 3.6 36.7 1.0 O A:HOH523 3.7 33.9 1.0 O A:HOH560 4.0 18.3 1.0 CB A:THR112 4.2 20.8 1.0 C A:SER232 4.4 33.3 1.0 O3A A:ADP401 4.7 17.2 1.0 O2B A:ADP401 4.7 22.3 1.0 OD1 A:ASP265 4.8 23.2 1.0 CB A:SER232 4.8 31.5 0.6 CB A:SER232 4.9 31.6 0.4 O1A A:ADP401 4.9 28.1 1.0 CA A:SER233 4.9 25.0 1.0 N A:THR112 4.9 16.6 1.0 OG A:SER232 4.9 33.4 0.6 O A:HOH597 5.0 22.4 1.0 NZ A:LYS111 5.0 20.7 1.0 N A:SER233 5.0 30.4 1.0

Magnesium binding site 2 out of 3 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:Mg402 b:32.9 occ:1.00 O B:HOH508 2.2 21.3 1.0 O2B B:ADP401 2.5 21.0 1.0 OG1 B:THR112 2.6 21.6 1.0 O B:HOH536 2.6 22.3 1.0 CB B:THR112 3.4 21.6 1.0 PB B:ADP401 3.5 17.8 1.0 O2A B:ADP401 3.6 47.1 1.0 O3B B:ADP401 3.6 22.4 1.0 O3A B:ADP401 4.2 22.5 1.0 CG2 B:THR112 4.2 26.8 1.0 PA B:ADP401 4.3 37.1 1.0 O B:SER232 4.5 38.1 1.0 N B:THR112 4.5 24.1 1.0 CA B:THR112 4.6 23.3 1.0 O1B B:ADP401 4.8 23.7 1.0 O1A B:ADP401 4.9 25.2 1.0 OG B:SER232 4.9 28.6 0.6 OD2 B:ASP265 4.9 23.8 1.0

Magnesium binding site 3 out of 3 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 3 of EG5-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg402 b:44.3 occ:1.00 O C:HOH510 2.8 30.1 1.0 O C:HOH504 2.8 28.0 1.0 OG1 C:THR112 2.9 30.9 1.0 O C:HOH530 3.0 27.4 1.0 O C:SER232 3.1 32.8 1.0 OG C:SER232 3.6 35.0 0.6 CB C:SER232 3.8 30.8 0.4 CB C:SER232 3.8 30.8 0.6 C C:SER232 3.8 32.5 1.0 O2B C:ADP401 4.0 28.4 1.0 O C:HOH535 4.1 31.2 1.0 CB C:THR112 4.2 24.1 1.0 CA C:SER232 4.2 30.8 0.6 CA C:SER232 4.2 30.8 0.4 OD2 C:ASP265 4.5 27.9 1.0 O C:HOH550 4.6 28.6 1.0 CG2 C:THR112 4.6 26.9 1.0 OG C:SER232 4.7 34.0 0.4 N C:SER233 4.8 28.8 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