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Chlorine in PDB 7gk9: 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-Pos-477DC5B7-5 (Mpro-P0811)

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-Pos-477DC5B7-5 (Mpro-P0811)

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-Pos-477DC5B7-5 (Mpro-P0811):
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-Pos-477DC5B7-5 (Mpro-P0811), PDB code: 7gk9 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) 71.40 / 2.02
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.34, 98.98, 103.1, 90, 90, 90
R / Rfree (%) 23.3 / 27.8

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-Pos-477DC5B7-5 (Mpro-P0811) (pdb code 7gk9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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-Pos-477DC5B7-5 (Mpro-P0811), PDB code: 7gk9:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7gk9

Go back to Chlorine Binding Sites List in 7gk9
Chlorine binding site 1 out of 4 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-Pos-477DC5B7-5 (Mpro-P0811)


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-Pos-477DC5B7-5 (Mpro-P0811) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:33.0
occ:1.00
 N A:GLN107 3.2 33.5 1.0
NE2 A:GLN110 3.2 34.3 1.0
CA A:ILE106 3.7 33.3 1.0
CG A:GLN110 3.8 30.5 1.0
CB A:GLN110 3.8 29.0 1.0
C A:ILE106 3.9 34.1 1.0
CB A:ILE106 3.9 32.8 1.0
CD A:GLN110 3.9 33.6 1.0
CB A:GLN107 4.0 34.3 1.0
CG A:GLN107 4.1 36.7 1.0
CA A:GLN107 4.1 33.8 1.0
CG2 A:ILE106 4.2 33.2 1.0
O A:HOH621 4.3 50.5 1.0
O A:GLN107 4.5 34.1 1.0
C A:GLN107 4.8 34.2 1.0
O A:ARG105 4.8 35.9 1.0
O A:HOH672 4.8 38.6 1.0
N A:ILE106 5.0 33.5 1.0

Chlorine binding site 2 out of 4 in 7gk9

Go back to Chlorine Binding Sites List in 7gk9
Chlorine binding site 2 out of 4 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-Pos-477DC5B7-5 (Mpro-P0811)


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-Pos-477DC5B7-5 (Mpro-P0811) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:45.9
occ:1.00
 CL A:QV0408 0.0 45.9 1.0
C A:QV0408 1.7 46.7 1.0
C1 A:QV0408 2.7 47.4 1.0
C21 A:QV0408 2.7 46.8 1.0
O A:HIS164 3.4 30.5 1.0
CB A:ASP187 3.4 40.1 1.0
CA A:ASP187 3.5 40.6 1.0
CD2 A:HIS41 3.5 39.1 1.0
CB A:MET165 3.6 36.5 1.0
C A:HIS164 3.9 30.9 1.0
C2 A:QV0408 4.0 47.7 1.0
C20 A:QV0408 4.0 46.8 1.0
CB A:HIS164 4.0 29.2 1.0
NE2 A:HIS41 4.0 40.2 1.0
C A:ASP187 4.1 42.1 1.0
SD A:MET165 4.2 51.5 1.0
CG A:MET165 4.2 42.5 1.0
CG A:HIS41 4.3 38.9 1.0
CA A:MET165 4.4 34.0 1.0
CZ A:PHE181 4.4 36.8 1.0
N A:MET165 4.4 31.9 1.0
O A:HOH582 4.4 22.4 1.0
C3 A:QV0408 4.5 47.6 1.0
CA A:HIS164 4.5 29.8 1.0
N A:ARG188 4.6 43.1 1.0
N A:ASP187 4.7 40.6 1.0
CD2 A:HIS164 4.7 30.5 1.0
O A:ASP187 4.7 41.9 1.0
O A:VAL186 4.7 40.6 1.0
CG A:HIS164 4.8 30.0 1.0
CB A:HIS41 4.9 36.9 1.0
CG A:ASP187 4.9 40.5 1.0
CE1 A:HIS41 4.9 41.0 1.0

Chlorine binding site 3 out of 4 in 7gk9

Go back to Chlorine Binding Sites List in 7gk9
Chlorine binding site 3 out of 4 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-Pos-477DC5B7-5 (Mpro-P0811)


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-Pos-477DC5B7-5 (Mpro-P0811) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:37.3
occ:0.66
 CL B:QV0403 0.0 37.3 0.7
C B:QV0403 1.7 37.5 0.7
C1 B:QV0403 2.7 37.7 0.7
C21 B:QV0403 2.7 37.6 0.7
CB B:ASP187 3.4 43.5 1.0
CA B:ASP187 3.4 43.6 1.0
CD2 B:HIS41 3.5 43.4 1.0
CB B:MET165 3.6 38.2 1.0
O B:HIS164 3.6 35.0 1.0
CB B:HIS164 3.9 34.1 1.0
C B:ASP187 3.9 46.8 1.0
C B:HIS164 4.0 34.9 1.0
C2 B:QV0403 4.0 38.1 0.7
C20 B:QV0403 4.0 37.5 0.7
NE2 B:HIS41 4.0 44.6 1.0
CG B:MET165 4.1 43.3 1.0
CG B:HIS41 4.3 42.5 1.0
SD B:MET165 4.3 56.1 1.0
O B:ASP187 4.4 47.0 1.0
N B:ARG188 4.4 49.1 1.0
N B:MET165 4.5 35.2 1.0
C3 B:QV0403 4.5 37.9 0.7
CA B:HIS164 4.5 33.7 1.0
CA B:MET165 4.5 36.1 1.0
O B:HOH535 4.6 28.2 1.0
CZ B:PHE181 4.6 33.3 1.0
N B:ASP187 4.6 42.3 1.0
CD2 B:HIS164 4.7 36.8 1.0
O B:VAL186 4.7 43.0 1.0
CG B:HIS164 4.7 36.1 1.0
CG B:ASP187 4.8 43.8 1.0
CB B:HIS41 4.8 40.3 1.0
CE1 B:HIS41 4.9 45.0 1.0

Chlorine binding site 4 out of 4 in 7gk9

Go back to Chlorine Binding Sites List in 7gk9
Chlorine binding site 4 out of 4 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-Pos-477DC5B7-5 (Mpro-P0811)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 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-Pos-477DC5B7-5 (Mpro-P0811) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl407

b:72.2
occ:1.00
 CG B:PRO252 3.7 41.3 1.0
O B:ILE249 3.9 41.6 1.0
CG2 B:VAL297 4.0 35.1 1.0
CD B:PRO252 4.1 39.9 1.0
CB B:PRO252 4.2 40.6 1.0
CE1 B:PHE294 4.6 42.3 1.0
CB B:VAL297 4.7 34.7 1.0
CZ B:PHE294 4.7 42.1 1.0
CD1 B:PHE294 4.7 41.2 1.0
O B:PRO293 4.8 31.7 1.0
CE2 B:PHE294 4.9 42.3 1.0
CG B:PHE294 4.9 39.1 1.0
CG1 B:VAL297 4.9 34.3 1.0
CD2 B:PHE294 5.0 41.3 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 21:45:02 2024

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