Magnesium in PDB 6g6y: EG5-Inhibitor Complex

The structure of EG5-Inhibitor Complex, PDB code: 6g6y was solved by S.K.Talapatra, F.Kozielski, C.L.Tham, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.72 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	62.474, 108.368, 111.373, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 25.6

The binding sites of Magnesium atom in the EG5-Inhibitor Complex (pdb code 6g6y). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the EG5-Inhibitor Complex, PDB code: 6g6y:

Magnesium binding site 1 out of 1 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:21.9 occ:1.00 O A:HOH580 1.9 21.8 1.0 OG1 A:THR112 2.0 18.8 1.0 O2B A:ADP401 2.0 21.8 1.0 O A:HOH577 2.1 20.2 1.0 O A:HOH557 2.2 23.2 1.0 O A:HOH561 2.2 25.8 1.0 CB A:THR112 3.1 19.0 1.0 PB A:ADP401 3.2 20.1 1.0 O3B A:ADP401 3.5 21.4 1.0 N A:THR112 3.9 18.4 1.0 OD2 A:ASP265 4.0 24.2 1.0 CA A:THR112 4.1 20.6 1.0 CG2 A:THR112 4.1 18.6 1.0 O2A A:ADP401 4.2 23.6 1.0 O A:HOH563 4.2 26.1 1.0 OD1 A:ASP265 4.2 26.4 1.0 O3A A:ADP401 4.3 19.6 1.0 O1B A:ADP401 4.3 18.3 1.0 O A:HOH621 4.4 38.8 1.0 O A:HOH680 4.4 42.6 1.0 O A:HOH518 4.5 51.5 1.0 O A:HOH604 4.5 23.0 1.0 CG A:ASP265 4.6 24.4 1.0 PA A:ADP401 4.6 22.4 1.0 OG A:SER232 4.6 44.2 0.4 CB A:LYS111 4.7 19.5 1.0 O A:HOH682 4.8 47.2 1.0 CE A:LYS111 4.9 17.0 1.0 O1A A:ADP401 4.9 26.8 1.0 O A:HOH501 4.9 33.6 1.0 C A:LYS111 4.9 20.1 1.0 O A:HOH606 4.9 26.6 1.0 O A:HOH595 4.9 30.0 1.0 O A:SER232 4.9 40.5 1.0 NZ A:LYS111 5.0 21.3 1.0

S.K.Talapatra, C.L.Tham, P.Guglielmi, R.Cirilli, B.Chandrasekaran, R.Karpoormath, S.Carradori, F.Kozielski. Crystal Structure of the EG5 - K858 Complex and Implications For Structure-Based Design of Thiadiazole-Containing Inhibitors. Eur J Med Chem V. 156 641 2018.
ISSN: ISSN 1768-3254
PubMed: 30031975
DOI: 10.1016/J.EJMECH.2018.07.006