Calcium in PDB 5wkj: 2.05 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC376

The structure of 2.05 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC376, PDB code: 5wkj 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)	41.79 / 2.05
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.807, 58.292, 49.785, 90.00, 112.25, 90.00
R / Rfree (%)	16 / 23.4

The binding sites of Calcium atom in the 2.05 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC376 (pdb code 5wkj). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the 2.05 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC376, PDB code: 5wkj:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the 2.05 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC376


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of 2.05 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC376 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:68.1 occ:1.00 O A:HOH554 2.8 47.7 1.0 O A:HOH504 2.9 41.7 1.0 O A:HOH574 3.1 31.4 1.0 OE2 A:GLU169 4.4 37.5 1.0 O A:HOH607 4.4 16.8 1.0 OE1 A:GLU169 4.6 23.9 1.0 CD A:GLU169 4.9 35.6 1.0

Calcium binding site 2 out of 2 in the 2.05 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC376


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of 2.05 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC376 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:53.8 occ:1.00 O A:THR101 2.3 30.2 1.0 O A:HOH668 2.6 46.2 1.0 O A:HOH652 2.6 43.8 1.0 O A:HOH589 2.9 36.6 1.0 O A:HOH629 2.9 39.8 1.0 C A:THR101 3.5 27.0 1.0 O A:HOH670 3.9 48.7 1.0 N A:THR101 4.0 28.2 1.0 CA A:THR101 4.3 30.3 1.0 C A:SER100 4.3 29.7 1.0 O A:PRO99 4.3 26.4 1.0 N A:PRO102 4.4 23.1 1.0 CA A:PRO102 4.4 18.9 1.0 CA A:SER100 4.6 23.8 1.0 CB A:THR101 4.7 22.0 1.0 C A:PRO102 4.8 21.8 1.0 O A:SER100 4.8 33.6 1.0 O A:HOH612 4.9 33.5 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