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Chlorine in PDB 7gms: Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Edj-Med-BE9E6F63-3 (Mpro-P2215)

Enzymatic activity of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Edj-Med-BE9E6F63-3 (Mpro-P2215)

All present enzymatic activity of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Edj-Med-BE9E6F63-3 (Mpro-P2215):
3.4.22.69;

Protein crystallography data

The structure of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Edj-Med-BE9E6F63-3 (Mpro-P2215), PDB code: 7gms was solved by D.Fearon, A.Aimon, J.C.Aschenbrenner, B.H.Balcomb, F.K.R.Bertram, J.Brandao-Neto, A.Dias, A.Douangamath, L.Dunnett, A.S.Godoy, T.J.Gorrie-Stone, L.Koekemoer, T.Krojer, R.M.Lithgo, P.Lukacik, P.G.Marples, H.Mikolajek, E.Nelson, C.D.Owen, A.J.Powell, V.L.Rangel, R.Skyner, C.M.Strain-Damerell, W.Thompson, C.W.E.Tomlinson, C.Wild, M.A.Walsh, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 72.67 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.965, 101.206, 104.398, 90, 90, 90
R / Rfree (%) 21.8 / 25.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Edj-Med-BE9E6F63-3 (Mpro-P2215) (pdb code 7gms). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Edj-Med-BE9E6F63-3 (Mpro-P2215), PDB code: 7gms:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gms

Go back to Chlorine Binding Sites List in 7gms
Chlorine binding site 1 out of 2 in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Edj-Med-BE9E6F63-3 (Mpro-P2215)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Edj-Med-BE9E6F63-3 (Mpro-P2215) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:28.7
occ:1.00
 N A:GLN107 3.2 24.1 1.0
NE2 A:GLN110 3.5 35.6 1.0
CA A:ILE106 3.7 23.2 1.0
CG A:GLN110 3.8 28.9 1.0
CB A:GLN110 3.8 24.5 1.0
C A:ILE106 3.9 23.6 1.0
CB A:ILE106 3.9 22.8 1.0
CB A:GLN107 4.0 28.4 1.0
CG A:GLN107 4.0 33.8 1.0
CD A:GLN110 4.1 34.9 1.0
CA A:GLN107 4.2 25.5 1.0
CG2 A:ILE106 4.2 22.5 1.0
O A:GLN107 4.5 25.3 1.0
O A:ARG105 4.7 26.4 1.0
O A:HOH572 4.8 44.6 1.0
C A:GLN107 4.9 25.5 1.0
N A:ILE106 4.9 23.6 1.0

Chlorine binding site 2 out of 2 in 7gms

Go back to Chlorine Binding Sites List in 7gms
Chlorine binding site 2 out of 2 in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Edj-Med-BE9E6F63-3 (Mpro-P2215)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Edj-Med-BE9E6F63-3 (Mpro-P2215) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:43.6
occ:1.00
 CL A:RNI407 0.0 43.6 1.0
C13 A:RNI407 1.7 44.7 1.0
C12 A:RNI407 2.7 45.3 1.0
C14 A:RNI407 2.7 45.2 1.0
CA A:ASP187 3.3 33.0 1.0
CB A:ASP187 3.4 33.0 1.0
CD2 A:HIS41 3.5 33.1 1.0
O A:HIS164 3.7 26.4 1.0
CB A:MET165 3.7 30.7 1.0
CE A:MET49 3.8 40.0 1.0
C A:ASP187 3.9 34.1 1.0
C11 A:RNI407 4.0 46.0 1.0
C15 A:RNI407 4.0 46.1 1.0
NE2 A:HIS41 4.0 34.1 1.0
SD A:MET165 4.0 41.2 1.0
CG A:MET165 4.1 33.3 1.0
C A:HIS164 4.2 26.0 1.0
CG A:HIS41 4.3 31.5 1.0
CB A:HIS164 4.3 22.2 1.0
N A:ARG188 4.3 34.9 1.0
O A:ASP187 4.4 34.3 1.0
C10 A:RNI407 4.5 46.4 1.0
O A:HOH532 4.6 18.3 1.0
N A:ASP187 4.6 32.7 1.0
N A:MET165 4.7 27.1 1.0
O A:VAL186 4.7 32.9 1.0
CA A:MET165 4.7 28.9 1.0
CB A:HIS41 4.8 28.5 1.0
CA A:HIS164 4.8 23.3 1.0
CE1 A:HIS41 4.9 34.5 1.0
CG A:ASP187 4.9 34.5 1.0
CZ A:PHE181 4.9 26.9 1.0
CD2 A:HIS164 4.9 20.2 1.0

Reference:

M.L.Boby, D.Fearon, M.Ferla, M.Filep, L.Koekemoer, M.C.Robinson, The Covid Moonshot Consortium, J.D.Chodera, A.A.Lee, N.London, A.Von Delft, F.Von Delft. Open Science Discovery of Potent Noncovalent Sars-Cov-2 Main Protease Inhibitors Science 2023.
ISSN: ESSN 1095-9203
DOI: 10.1126/SCIENCE.ABO7201
Page generated: Sun Jul 13 01:57:37 2025

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