Chlorine 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:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 1.55 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor GC813, PDB code: 5wkk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl403 b:31.5 occ:0.50 CL1 A:AW4403 0.0 31.5 0.5 CL1 A:B3G404 0.0 31.5 0.5 C27 A:B3G404 1.8 21.9 0.5 C27 A:AW4403 1.8 21.9 0.5 C26 A:B3G404 2.7 24.3 0.5 C26 A:AW4403 2.7 24.3 0.5 C29 A:AW4403 2.8 22.9 0.5 C29 A:B3G404 2.8 22.9 0.5 O A:HOH522 3.0 32.6 1.0 O A:GLN192 3.3 18.6 1.0 C A:GLN192 3.6 18.2 1.0 CA A:VAL193 3.6 17.2 1.0 N A:VAL193 3.7 19.5 1.0 C A:VAL193 3.8 21.2 1.0 CG A:GLN192 3.9 17.5 1.0 N A:HIS194 3.9 17.8 1.0 CD2 A:HIS194 4.0 25.1 1.0 C25 A:B3G404 4.1 22.3 0.5 C25 A:AW4403 4.1 22.3 0.5 C30 A:AW4403 4.1 22.9 0.5 C30 A:B3G404 4.1 22.9 0.5 NE2 A:HIS194 4.1 27.7 1.0 O A:VAL193 4.4 21.3 1.0 CA A:GLN192 4.5 17.8 1.0 C31 A:B3G404 4.6 23.8 0.5 C31 A:AW4403 4.6 23.8 0.5 CG A:HIS194 4.6 21.6 1.0 CB A:GLN192 4.7 15.9 1.0 CE1 A:HIS194 4.8 32.1 1.0 CA A:HIS194 4.9 14.2 1.0 CD A:GLN192 4.9 20.4 1.0 NE2 A:GLN192 5.0 24.3 1.0

Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl binding site number 2 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:Cl404 b:31.5 occ:0.50 CL1 A:B3G404 0.0 31.5 0.5 CL1 A:AW4403 0.0 31.5 0.5 C27 A:B3G404 1.8 21.9 0.5 C27 A:AW4403 1.8 21.9 0.5 C26 A:B3G404 2.7 24.3 0.5 C26 A:AW4403 2.7 24.3 0.5 C29 A:AW4403 2.8 22.9 0.5 C29 A:B3G404 2.8 22.9 0.5 O A:HOH522 3.0 32.6 1.0 O A:GLN192 3.3 18.6 1.0 C A:GLN192 3.6 18.2 1.0 CA A:VAL193 3.6 17.2 1.0 N A:VAL193 3.7 19.5 1.0 C A:VAL193 3.8 21.2 1.0 CG A:GLN192 3.9 17.5 1.0 N A:HIS194 3.9 17.8 1.0 CD2 A:HIS194 4.0 25.1 1.0 C25 A:B3G404 4.1 22.3 0.5 C25 A:AW4403 4.1 22.3 0.5 C30 A:AW4403 4.1 22.9 0.5 C30 A:B3G404 4.1 22.9 0.5 NE2 A:HIS194 4.1 27.7 1.0 O A:VAL193 4.4 21.3 1.0 CA A:GLN192 4.5 17.8 1.0 C31 A:B3G404 4.6 23.8 0.5 C31 A:AW4403 4.6 23.8 0.5 CG A:HIS194 4.6 21.6 1.0 CB A:GLN192 4.7 15.9 1.0 CE1 A:HIS194 4.8 32.1 1.0 CA A:HIS194 4.9 14.2 1.0 CD A:GLN192 4.9 20.4 1.0 NE2 A:GLN192 5.0 24.3 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