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Chlorine in PDB 7gi4: 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 Try-Uni-2EDDB1FF-7 (Mpro-P0045)

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 Try-Uni-2EDDB1FF-7 (Mpro-P0045)

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 Try-Uni-2EDDB1FF-7 (Mpro-P0045):
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 Try-Uni-2EDDB1FF-7 (Mpro-P0045), PDB code: 7gi4 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) 56.35 / 1.72
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.34, 99.02, 102.92, 90, 90, 90
R / Rfree (%) 22.2 / 25.4

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 Try-Uni-2EDDB1FF-7 (Mpro-P0045) (pdb code 7gi4). 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 Try-Uni-2EDDB1FF-7 (Mpro-P0045), PDB code: 7gi4:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gi4

Go back to Chlorine Binding Sites List in 7gi4
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 Try-Uni-2EDDB1FF-7 (Mpro-P0045)


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 Try-Uni-2EDDB1FF-7 (Mpro-P0045) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:36.0
occ:1.00
 CL A:QCC402 0.0 36.0 1.0
C10 A:QCC402 1.7 34.6 1.0
C11 A:QCC402 2.7 34.3 1.0
C9 A:QCC402 2.7 33.0 1.0
CD2 A:HIS41 3.4 30.0 1.0
CB A:ASP187 3.4 25.2 1.0
CA A:ASP187 3.5 25.7 1.0
C A:ASP187 3.7 27.6 1.0
CG A:HIS41 3.8 29.2 1.0
NE2 A:HIS41 3.9 31.5 1.0
C12 A:QCC402 4.0 34.3 1.0
C8 A:QCC402 4.0 32.2 1.0
O A:HIS164 4.0 24.1 1.0
CE A:MET49 4.0 46.5 1.0
N A:ARG188 4.1 28.4 1.0
SD A:MET165 4.1 36.9 1.0
O A:ASP187 4.1 28.4 1.0
CB A:HIS41 4.2 27.2 1.0
CB A:MET165 4.2 25.7 1.0
C16 A:QCC402 4.5 33.2 1.0
O A:HOH550 4.5 20.9 1.0
CE1 A:HIS41 4.6 31.6 1.0
ND1 A:HIS41 4.6 31.3 1.0
C A:HIS164 4.7 23.8 1.0
CG A:MET165 4.8 28.4 1.0
CG A:ASP187 4.8 25.6 1.0
CB A:HIS164 4.8 23.0 1.0
N A:ASP187 4.8 25.4 1.0
OH A:TYR54 4.9 30.7 1.0
O A:VAL186 5.0 26.4 1.0

Chlorine binding site 2 out of 3 in 7gi4

Go back to Chlorine Binding Sites List in 7gi4
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 Try-Uni-2EDDB1FF-7 (Mpro-P0045)


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 Try-Uni-2EDDB1FF-7 (Mpro-P0045) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:37.6
occ:1.00
 CL B:QCC404 0.0 37.6 1.0
C10 B:QCC404 1.7 37.4 1.0
C11 B:QCC404 2.7 38.0 1.0
C9 B:QCC404 2.7 36.9 1.0
CB B:ASP187 3.4 26.6 1.0
CA B:ASP187 3.4 27.2 1.0
CD2 B:HIS41 3.5 29.6 1.0
CE B:MET49 3.6 41.1 1.0
C B:ASP187 3.7 28.8 1.0
N B:ARG188 3.9 29.6 1.0
C12 B:QCC404 4.0 38.4 1.0
CG B:HIS41 4.0 28.7 1.0
C8 B:QCC404 4.0 37.0 1.0
SD B:MET165 4.0 37.3 1.0
NE2 B:HIS41 4.1 31.8 1.0
O B:HIS164 4.1 24.7 1.0
CB B:MET165 4.2 24.1 1.0
O B:ASP187 4.2 29.3 1.0
CB B:HIS41 4.4 26.4 1.0
C16 B:QCC404 4.5 37.7 1.0
O B:HOH521 4.6 24.9 1.0
CG B:MET165 4.7 28.4 1.0
ND1 B:HIS41 4.7 31.5 1.0
CE1 B:HIS41 4.7 31.9 1.0
C B:HIS164 4.7 23.2 1.0
N B:ASP187 4.8 26.5 1.0
CB B:HIS164 4.8 20.8 1.0
CG B:ASP187 4.8 27.7 1.0
O B:VAL186 4.8 27.8 1.0
CA B:ARG188 4.8 31.0 1.0
SD B:MET49 4.9 42.6 1.0

Chlorine binding site 3 out of 3 in 7gi4

Go back to Chlorine Binding Sites List in 7gi4
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 Try-Uni-2EDDB1FF-7 (Mpro-P0045)


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 Try-Uni-2EDDB1FF-7 (Mpro-P0045) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl409

b:73.6
occ:1.00
 O B:HOH574 3.7 33.4 1.0
O B:HOH528 4.2 42.5 1.0
O B:HOH581 4.2 48.7 1.0
CD1 B:LEU287 4.3 31.3 1.0
CG B:LEU287 4.3 29.9 1.0
O B:LEU271 4.4 32.9 1.0
O B:HOH655 4.6 43.2 1.0
CA B:GLY275 4.6 36.5 1.0
O B:ALA285 4.8 32.5 1.0
O B:HOH511 4.9 39.6 1.0
CG B:MET276 5.0 42.3 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 01:31:23 2025

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