Magnesium in PDB 5wkk: 1.55 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC813

The structure of 1.55 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC813, PDB code: 5wkk was solved by S.Lovell, K.P.Battaile, N.Mehzabeen, A.C.G.Kankanamalage, Y.Kim, A.D.Rathnayake, K.O.Chang, W.C.Groutas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.77 / 1.55
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.584, 57.999, 49.731, 90.00, 112.20, 90.00
R / Rfree (%)	15.6 / 18.5

The structure of 1.55 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC813 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the 1.55 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC813 (pdb code 5wkk). 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 1.55 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC813, PDB code: 5wkk:

Magnesium binding site 1 out of 1 in the 1.55 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC813


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of 1.55 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC813 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:20.3 occ:1.00 O A:HOH548 2.1 22.5 1.0 O A:HOH607 2.1 15.1 1.0 O A:HOH597 2.2 21.1 1.0 O A:HOH623 3.9 13.1 1.0 OE2 A:GLU169 4.0 24.1 1.0 OE1 A:GLU169 4.0 16.9 1.0 CD A:GLU169 4.2 20.6 1.0 CA A:GLY173 4.5 14.2 1.0 O A:GLY173 4.6 15.8 1.0

A.C.Galasiti Kankanamalage, Y.Kim, V.C.Damalanka, A.D.Rathnayake, A.R.Fehr, N.Mehzabeen, K.P.Battaile, S.Lovell, G.H.Lushington, S.Perlman, K.O.Chang, W.C.Groutas. Structure-Guided Design of Potent and Permeable Inhibitors of Mers Coronavirus 3CL Protease That Utilize A Piperidine Moiety As A Novel Design Element. Eur J Med Chem V. 150 334 2018.
ISSN: ISSN 1768-3254
PubMed: 29544147
DOI: 10.1016/J.EJMECH.2018.03.004