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Chlorine in PDB 7gky: 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 Rub-Pos-1325A9EA-14 (Mpro-P1470)

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 Rub-Pos-1325A9EA-14 (Mpro-P1470)

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 Rub-Pos-1325A9EA-14 (Mpro-P1470):
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 Rub-Pos-1325A9EA-14 (Mpro-P1470), PDB code: 7gky 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) 32.90 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.961, 100.338, 104.47, 90, 90, 90
R / Rfree (%) 21 / 26.3

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 Rub-Pos-1325A9EA-14 (Mpro-P1470) (pdb code 7gky). 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 Rub-Pos-1325A9EA-14 (Mpro-P1470), PDB code: 7gky:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gky

Go back to Chlorine Binding Sites List in 7gky
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 Rub-Pos-1325A9EA-14 (Mpro-P1470)


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 Rub-Pos-1325A9EA-14 (Mpro-P1470) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:28.4
occ:1.00
 NE2 A:GLN110 3.0 29.2 1.0
N A:GLN107 3.4 24.8 1.0
CA A:ILE106 3.8 24.0 1.0
CG A:GLN110 3.8 24.6 1.0
CD A:GLN110 3.9 28.3 1.0
CB A:GLN110 3.9 22.9 1.0
CB A:ILE106 3.9 23.6 1.0
C A:ILE106 4.1 24.9 1.0
CB A:GLN107 4.1 28.1 1.0
CG A:GLN107 4.2 32.7 1.0
CG2 A:ILE106 4.2 23.5 1.0
CA A:GLN107 4.3 25.3 1.0
O A:GLN107 4.6 25.8 1.0
O A:HOH646 4.7 30.9 1.0
O A:ARG105 4.8 26.4 1.0
C A:GLN107 5.0 25.5 1.0

Chlorine binding site 2 out of 3 in 7gky

Go back to Chlorine Binding Sites List in 7gky
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 Rub-Pos-1325A9EA-14 (Mpro-P1470)


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 Rub-Pos-1325A9EA-14 (Mpro-P1470) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:33.3
occ:0.68
 CL A:R1U408 0.0 33.3 0.7
C12 A:R1U408 1.7 32.6 0.7
C13 A:R1U408 2.7 31.6 0.7
C11 A:R1U408 2.7 32.7 0.7
CA A:ASP187 3.5 35.2 1.0
CB A:ASP187 3.6 35.3 1.0
CD2 A:HIS41 3.7 35.4 1.0
CB A:MET165 3.7 28.7 1.0
SD A:MET165 3.7 41.8 1.0
C10 A:R1U408 4.0 32.5 0.7
C8 A:R1U408 4.0 31.0 0.7
C A:ASP187 4.0 37.4 1.0
O A:HIS164 4.0 28.0 1.0
CE A:MET49 4.1 60.0 1.0
NE2 A:HIS41 4.1 36.9 1.0
CG A:MET165 4.2 32.0 1.0
CG A:HIS41 4.2 34.0 1.0
N A:ARG188 4.4 38.8 1.0
C A:HIS164 4.4 26.7 1.0
C9 A:R1U408 4.5 31.9 0.7
CB A:HIS164 4.6 24.5 1.0
O A:ASP187 4.6 37.8 1.0
CB A:HIS41 4.7 30.8 1.0
CE1 A:HIS41 4.7 36.8 1.0
N A:ASP187 4.8 34.8 1.0
CA A:MET165 4.8 27.9 1.0
ND1 A:HIS41 4.8 36.0 1.0
O A:HOH534 4.8 18.8 1.0
N A:MET165 4.8 26.9 1.0
O A:VAL186 4.8 34.2 1.0

Chlorine binding site 3 out of 3 in 7gky

Go back to Chlorine Binding Sites List in 7gky
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 Rub-Pos-1325A9EA-14 (Mpro-P1470)


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 Rub-Pos-1325A9EA-14 (Mpro-P1470) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:42.1
occ:0.68
 CL B:R1U403 0.0 42.1 0.7
C12 B:R1U403 1.7 42.2 0.7
C11 B:R1U403 2.7 42.4 0.7
C13 B:R1U403 2.7 42.1 0.7
CA B:ASP187 3.5 39.9 1.0
CB B:ASP187 3.5 40.4 1.0
CD2 B:HIS41 3.5 45.0 1.0
C B:ASP187 3.7 43.6 1.0
CB B:MET165 3.9 34.2 1.0
SD B:MET165 4.0 51.8 1.0
C10 B:R1U403 4.0 42.7 0.7
N B:ARG188 4.0 45.8 1.0
C8 B:R1U403 4.0 42.1 0.7
O B:HIS164 4.0 32.3 1.0
O B:ASP187 4.1 44.2 1.0
NE2 B:HIS41 4.1 46.2 1.0
CG B:HIS41 4.1 44.0 1.0
CG B:MET165 4.4 38.8 1.0
C B:HIS164 4.5 31.4 1.0
C9 B:R1U403 4.5 42.5 0.7
CB B:HIS41 4.5 40.5 1.0
CB B:HIS164 4.6 30.0 1.0
O B:HOH524 4.6 21.6 1.0
CA B:ARG188 4.8 48.3 1.0
N B:ASP187 4.8 37.3 1.0
CA B:MET165 4.9 32.6 1.0
O B:VAL186 4.9 35.9 1.0
CE1 B:HIS41 4.9 46.5 1.0
CG B:ASP187 4.9 42.3 1.0
N B:MET165 4.9 31.7 1.0
ND1 B:HIS41 4.9 46.3 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: Sun Jul 13 01:46:43 2025

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