Chlorine in PDB 7n8c: Joint X-Ray/Neutron Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with MCULE5948770040

All present enzymatic activity of Joint X-Ray/Neutron Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with MCULE5948770040:
3.4.22.69;

The structure of Joint X-Ray/Neutron Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with MCULE5948770040, PDB code: 7n8c was solved by A.Kovalevsky, D.W.Kneller, L.Coates, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 2.20
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	55.314, 81.301, 88.578, 90, 96.46, 90
R / Rfree (%)	18.7 / 21.1

The binding sites of Chlorine atom in the Joint X-Ray/Neutron Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with MCULE5948770040 (pdb code 7n8c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Joint X-Ray/Neutron Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with MCULE5948770040, PDB code: 7n8c:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Joint X-Ray/Neutron Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with MCULE5948770040


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Joint X-Ray/Neutron Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with MCULE5948770040 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:18.8 occ:1.00 CL15 A:YD1401 0.0 18.8 1.0 C14 A:YD1401 1.8 31.7 1.0 C16 A:YD1401 2.7 31.5 1.0 H11 A:YD1401 2.8 34.9 1.0 C13 A:YD1401 2.8 31.2 1.0 DA A:ASP187 3.0 39.0 1.0 HB3 A:MET165 3.4 33.1 0.3 DB3 A:MET165 3.4 33.1 0.7 CL17 A:YD1401 3.4 20.1 1.0 HG2 A:GLN189 3.4 65.4 0.0 DG2 A:GLN189 3.4 65.4 1.0 SD A:MET165 3.5 39.9 1.0 DD2 A:HIS41 3.6 35.5 1.0 HD2 A:HIS41 3.6 35.5 0.0 D A:ARG188 3.6 48.2 1.0 N A:ARG188 3.6 47.5 1.0 C A:ASP187 3.6 43.5 1.0 DB2 A:ASP187 3.6 35.4 1.0 CA A:ASP187 3.7 38.7 1.0 O A:ARG188 3.8 56.9 1.0 C A:ARG188 3.8 57.0 1.0 DA A:GLN189 4.0 61.7 0.7 HA A:GLN189 4.0 61.7 0.3 CB A:ASP187 4.1 35.5 1.0 C10 A:YD1401 4.1 35.0 1.0 O A:ASP187 4.1 44.0 1.0 C12 A:YD1401 4.1 33.0 1.0 CD2 A:HIS41 4.1 36.2 1.0 CB A:MET165 4.2 32.9 1.0 CA A:ARG188 4.2 53.8 1.0 DB3 A:ASP187 4.3 36.0 1.0 DA A:ARG188 4.3 53.2 1.0 DB2 A:MET165 4.3 32.6 0.8 HB2 A:MET165 4.3 32.6 0.2 N A:GLN189 4.3 59.9 1.0 CG A:GLN189 4.4 65.1 1.0 CG A:MET165 4.5 35.0 1.0 C11 A:YD1401 4.6 34.0 1.0 DG3 A:GLN189 4.6 64.9 0.5 HG3 A:GLN189 4.6 64.9 0.5 DB3 A:HIS41 4.6 33.2 0.9 HB3 A:HIS41 4.6 33.2 0.1 CA A:GLN189 4.7 61.7 1.0 H4 A:YD1401 4.7 35.8 1.0 O A:VAL186 4.7 34.5 1.0 H A:GLN189 4.7 59.0 0.1 D A:GLN189 4.7 59.0 0.9 NE2 A:HIS41 4.7 34.8 1.0 CG A:HIS41 4.8 35.2 1.0 HE2 A:HIS41 4.8 37.4 0.1 DE2 A:HIS41 4.8 37.4 0.9 DB3 A:HIS164 4.9 29.2 1.0 O A:HIS164 4.9 29.3 1.0 H9 A:YD1401 5.0 33.2 1.0 HB2 A:HIS41 5.0 33.0 0.1 DB2 A:HIS41 5.0 33.0 0.9 N A:ASP187 5.0 36.8 1.0

Chlorine binding site 2 out of 2 in the Joint X-Ray/Neutron Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with MCULE5948770040


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Joint X-Ray/Neutron Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with MCULE5948770040 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:20.1 occ:1.00 CL17 A:YD1401 0.0 20.1 1.0 C13 A:YD1401 1.8 31.2 1.0 C12 A:YD1401 2.7 33.0 1.0 C14 A:YD1401 2.8 31.7 1.0 H9 A:YD1401 2.9 33.2 1.0 HB2 A:HIS41 3.1 33.0 0.1 DB2 A:HIS41 3.1 33.0 0.9 DH A:TYR54 3.1 33.0 1.0 O A:ASP187 3.2 44.0 1.0 OH A:TYR54 3.2 34.4 1.0 DA A:ARG188 3.2 53.2 1.0 DB3 A:HIS41 3.2 33.2 0.9 HB3 A:HIS41 3.2 33.2 0.1 CL15 A:YD1401 3.4 18.8 1.0 DG3 A:PRO52 3.6 56.8 1.0 HA A:MET49 3.6 70.0 0.0 DA A:MET49 3.6 70.0 1.0 CB A:HIS41 3.6 32.4 1.0 DG2 A:MET49 3.6 71.8 0.9 HG2 A:MET49 3.6 71.8 0.1 DB2 A:ASP187 3.7 35.4 1.0 C A:ASP187 3.7 43.5 1.0 DG3 A:GLN189 3.8 64.9 0.5 HG3 A:GLN189 3.8 64.9 0.5 H A:GLN189 3.9 59.0 0.1 D A:GLN189 3.9 59.0 0.9 HG2 A:GLN189 3.9 65.4 0.0 DG2 A:GLN189 3.9 65.4 1.0 CA A:ARG188 4.0 53.8 1.0 C11 A:YD1401 4.1 34.0 1.0 N A:ARG188 4.1 47.5 1.0 C16 A:YD1401 4.1 31.5 1.0 HG A:CYS44 4.1 47.8 0.0 DG A:CYS44 4.1 47.8 1.0 N A:GLN189 4.2 59.9 1.0 CG A:HIS41 4.3 35.2 1.0 C A:ARG188 4.3 57.0 1.0 CG A:GLN189 4.3 65.1 1.0 O A:MET49 4.3 68.8 1.0 SG A:CYS44 4.4 48.6 1.0 DD2 A:HIS41 4.4 35.5 1.0 HD2 A:HIS41 4.4 35.5 0.0 DB3 A:MET49 4.4 69.6 1.0 CZ A:TYR54 4.5 35.7 1.0 CA A:MET49 4.6 69.8 1.0 HB2 A:CYS44 4.6 48.1 0.3 DB2 A:CYS44 4.6 48.1 0.7 CG A:MET49 4.6 70.9 1.0 CG A:PRO52 4.6 57.1 1.0 CD2 A:HIS41 4.6 36.2 1.0 CB A:ASP187 4.7 35.5 1.0 C10 A:YD1401 4.7 35.0 1.0 CA A:ASP187 4.7 38.7 1.0 DA A:HIS41 4.7 32.0 1.0 DA A:ASP187 4.7 39.0 1.0 CB A:MET49 4.8 70.1 1.0 DD3 A:PRO52 4.8 57.3 0.8 HD3 A:PRO52 4.8 57.3 0.1 D A:ARG188 4.8 48.2 1.0 CA A:HIS41 4.9 32.5 1.0 H10 A:YD1401 4.9 34.9 1.0 HG2 A:PRO52 4.9 57.1 0.4 DG2 A:PRO52 4.9 57.1 0.6 C A:MET49 5.0 68.8 1.0 CB A:CYS44 5.0 47.8 1.0 H11 A:YD1401 5.0 34.9 1.0 DB3 A:CYS44 5.0 48.1 0.7 HB3 A:CYS44 5.0 48.1 0.3

D.W.Kneller, H.Li, S.Galanie, G.Phillips, K.L.Weiss, Q.Zhang, M.Arnould, M.S.Head, L.Coates, P.V.Bonnesen, A.Kovalevsky. Structural, Electronic and Electrostatic Determinants For Inhibitor Binding to Subsites S1 and S2 in Sars-Cov-2 Main Protease To Be Published.