Chlorine in PDB 7glp: 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 Ada-Ucb-6C2CB422-1 (Mpro-P2005)

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 Ada-Ucb-6C2CB422-1 (Mpro-P2005)

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 Ada-Ucb-6C2CB422-1 (Mpro-P2005):
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 Ada-Ucb-6C2CB422-1 (Mpro-P2005), PDB code: 7glp 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) 37.81 / 1.92
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.157, 100.88, 104.804, 90, 90, 90
R / Rfree (%) 22.6 / 25

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 Ada-Ucb-6C2CB422-1 (Mpro-P2005) (pdb code 7glp). 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 Ada-Ucb-6C2CB422-1 (Mpro-P2005), PDB code: 7glp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7glp

Go back to Chlorine Binding Sites List in 7glp
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 Ada-Ucb-6C2CB422-1 (Mpro-P2005)


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 Ada-Ucb-6C2CB422-1 (Mpro-P2005) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:17.6
occ:1.00
 N A:GLN107 3.3 19.0 1.0
NE2 A:GLN110 3.3 18.8 1.0
CA A:ILE106 3.7 18.6 1.0
CG A:GLN110 3.7 18.8 1.0
CB A:GLN110 3.8 17.6 1.0
CB A:ILE106 3.9 18.9 1.0
C A:ILE106 4.0 19.2 1.0
CB A:GLN107 4.0 20.2 1.0
CD A:GLN110 4.0 20.0 1.0
CG A:GLN107 4.1 23.4 1.0
CG2 A:ILE106 4.2 18.8 1.0
CA A:GLN107 4.2 19.4 1.0
O A:GLN107 4.6 19.6 1.0
O A:ARG105 4.8 21.5 1.0
O A:HOH668 4.8 26.7 1.0
C A:GLN107 4.9 19.8 1.0
N A:ILE106 5.0 18.6 1.0

Chlorine binding site 2 out of 2 in 7glp

Go back to Chlorine Binding Sites List in 7glp
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 Ada-Ucb-6C2CB422-1 (Mpro-P2005)


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 Ada-Ucb-6C2CB422-1 (Mpro-P2005) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:39.8
occ:1.00
 CL21 A:860408 0.0 39.8 1.0
C5 A:860408 1.7 39.2 1.0
C4 A:860408 2.7 38.6 1.0
C7 A:860408 2.7 39.1 1.0
CD2 A:HIS41 3.5 24.8 1.0
CB A:ASP187 3.6 27.1 1.0
CA A:ASP187 3.6 27.7 1.0
SD A:MET165 3.8 36.9 1.0
CB A:MET165 3.8 23.6 1.0
O A:HIS164 3.8 20.9 1.0
CE A:MET49 3.8 43.3 1.0
C19 A:860408 4.0 39.0 1.0
C1 A:860408 4.0 38.1 1.0
C A:ASP187 4.0 28.5 1.0
NE2 A:HIS41 4.1 26.1 1.0
CG A:HIS41 4.2 23.8 1.0
CG A:MET165 4.3 27.9 1.0
C A:HIS164 4.4 20.2 1.0
N A:ARG188 4.4 29.6 1.0
C20 A:860408 4.5 38.6 1.0
CB A:HIS41 4.6 21.6 1.0
O A:ASP187 4.6 28.4 1.0
CB A:HIS164 4.6 17.6 1.0
CA A:MET165 4.8 21.9 1.0
N A:ASP187 4.9 27.7 1.0
O A:VAL186 4.9 28.8 1.0
N A:MET165 4.9 20.8 1.0
CE1 A:HIS41 4.9 26.0 1.0
O A:HOH517 4.9 15.2 1.0
ND1 A:HIS41 5.0 25.5 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: Mon Jul 29 21:54:31 2024

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