Chlorine in PDB 7gkh: 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 Alp-Uni-8D415491-1 (Mpro-P0884)

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 Alp-Uni-8D415491-1 (Mpro-P0884)

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 Alp-Uni-8D415491-1 (Mpro-P0884):
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 Alp-Uni-8D415491-1 (Mpro-P0884), PDB code: 7gkh 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) 56.41 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.29, 99.03, 103.47, 90, 90, 90
R / Rfree (%) 23.9 / 28.2

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 Alp-Uni-8D415491-1 (Mpro-P0884) (pdb code 7gkh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 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 Alp-Uni-8D415491-1 (Mpro-P0884), PDB code: 7gkh:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gkh

Go back to Chlorine Binding Sites List in 7gkh
Chlorine binding site 1 out of 3 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 Alp-Uni-8D415491-1 (Mpro-P0884)


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 Alp-Uni-8D415491-1 (Mpro-P0884) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:39.0
occ:1.00
 NE2 A:GLN110 3.1 32.6 1.0
N A:GLN107 3.2 35.9 1.0
CA A:ILE106 3.7 35.1 1.0
CG A:GLN110 3.8 32.3 1.0
CB A:GLN110 3.8 32.2 1.0
CB A:ILE106 3.9 34.9 1.0
C A:ILE106 3.9 36.0 1.0
CD A:GLN110 3.9 32.6 1.0
CB A:GLN107 4.0 37.8 1.0
CG A:GLN107 4.1 42.6 1.0
CA A:GLN107 4.1 36.3 1.0
CG2 A:ILE106 4.2 34.9 1.0
O A:HOH578 4.3 43.7 1.0
O A:GLN107 4.4 36.6 1.0
O A:HOH657 4.7 37.9 1.0
O A:ARG105 4.8 38.1 1.0
C A:GLN107 4.8 36.8 1.0
N A:ILE106 5.0 35.0 1.0

Chlorine binding site 2 out of 3 in 7gkh

Go back to Chlorine Binding Sites List in 7gkh
Chlorine binding site 2 out of 3 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 Alp-Uni-8D415491-1 (Mpro-P0884)


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 Alp-Uni-8D415491-1 (Mpro-P0884) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:58.9
occ:0.85
 CL1 A:QX3408 0.0 58.9 0.8
C17 A:QX3408 1.7 59.1 0.8
C16 A:QX3408 2.7 58.5 0.8
C A:QX3408 2.7 60.0 0.8
CD2 A:HIS41 3.1 45.5 1.0
CL A:QX3408 3.2 61.5 0.8
NE2 A:HIS41 3.7 47.1 1.0
CB A:ASP187 3.7 44.9 1.0
CG A:HIS41 3.7 44.9 1.0
CB A:MET165 3.8 40.0 1.0
O A:HIS164 3.8 38.7 1.0
CA A:ASP187 3.9 44.7 1.0
SD A:MET165 3.9 48.5 1.0
CE A:MET49 3.9 74.8 1.0
C15 A:QX3408 4.0 58.1 0.8
C1 A:QX3408 4.0 59.2 0.8
CB A:HIS41 4.2 41.8 1.0
C A:ASP187 4.3 45.8 1.0
C A:HIS164 4.4 37.8 1.0
CE1 A:HIS41 4.4 47.5 1.0
ND1 A:HIS41 4.4 47.4 1.0
CG A:MET165 4.5 42.7 1.0
C2 A:QX3408 4.5 58.5 0.8
O A:HOH525 4.7 25.1 1.0
CB A:HIS164 4.7 35.3 1.0
O A:ASP187 4.8 45.9 1.0
N A:ARG188 4.8 47.1 1.0
CA A:MET165 4.8 39.4 1.0
N A:MET165 4.9 38.7 1.0

Chlorine binding site 3 out of 3 in 7gkh

Go back to Chlorine Binding Sites List in 7gkh
Chlorine binding site 3 out of 3 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 Alp-Uni-8D415491-1 (Mpro-P0884)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 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 Alp-Uni-8D415491-1 (Mpro-P0884) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:61.5
occ:0.85
 CL A:QX3408 0.0 61.5 0.8
C A:QX3408 1.7 60.0 0.8
C1 A:QX3408 2.7 59.2 0.8
C17 A:QX3408 2.7 59.1 0.8
CE A:MET49 2.9 74.8 1.0
C A:ARG188 3.0 50.1 1.0
CL1 A:QX3408 3.2 58.9 0.8
O A:ARG188 3.2 49.2 1.0
N A:GLN189 3.3 52.5 1.0
N A:ARG188 3.3 47.1 1.0
CA A:ARG188 3.5 48.4 1.0
C A:ASP187 3.7 45.8 1.0
CA A:GLN189 3.8 55.9 1.0
C2 A:QX3408 4.0 58.5 0.8
C16 A:QX3408 4.0 58.5 0.8
CG A:GLN189 4.2 65.4 1.0
CA A:ASP187 4.2 44.7 1.0
O A:ASP187 4.3 45.9 1.0
CB A:GLN189 4.4 59.4 1.0
SD A:MET165 4.4 48.5 1.0
SD A:MET49 4.5 77.5 1.0
C15 A:QX3408 4.5 58.1 0.8
O A:MET49 4.7 62.2 1.0
CG A:MET49 4.7 70.0 1.0
O A:VAL186 4.7 45.2 1.0
C1 A:DMS403 4.8 99.7 1.0
OE1 A:GLN189 4.8 75.0 1.0
CB A:MET49 4.8 66.6 1.0
CD A:GLN189 4.9 72.1 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 21:45:42 2024

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