Chlorine in PDB 7gio: 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 Mat-Pos-FCE787C2-3 (Mpro-P0121)

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 Mat-Pos-FCE787C2-3 (Mpro-P0121)

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 Mat-Pos-FCE787C2-3 (Mpro-P0121):
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 Mat-Pos-FCE787C2-3 (Mpro-P0121), PDB code: 7gio 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) 71.39 / 2.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.274, 98.668, 103.421, 90, 90, 90
R / Rfree (%) 21.7 / 26.2

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 Mat-Pos-FCE787C2-3 (Mpro-P0121) (pdb code 7gio). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 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 Mat-Pos-FCE787C2-3 (Mpro-P0121), PDB code: 7gio:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7gio

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Chlorine binding site 1 out of 7 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 Mat-Pos-FCE787C2-3 (Mpro-P0121)


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 Mat-Pos-FCE787C2-3 (Mpro-P0121) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:52.7
occ:0.85
 CL1 A:QI4404 0.0 52.7 0.8
C16 A:QI4404 1.7 51.7 0.8
C17 A:QI4404 2.7 50.5 0.8
C15 A:QI4404 2.7 51.8 0.8
CL A:QI4404 3.2 52.8 0.8
CD2 A:HIS41 3.2 35.8 1.0
CG A:HIS41 3.7 35.3 1.0
CB A:ASP187 3.7 41.5 1.0
NE2 A:HIS41 3.8 36.9 1.0
O A:HIS164 3.8 32.6 1.0
CA A:ASP187 3.9 41.1 1.0
CE A:MET49 3.9 71.5 1.0
CB A:MET165 4.0 35.1 1.0
C12 A:QI4404 4.0 49.5 0.8
CE A:MET165 4.0 51.5 1.0
C14 A:QI4404 4.0 50.8 0.8
CB A:HIS41 4.1 35.1 1.0
SD A:MET165 4.1 50.9 1.0
C A:ASP187 4.2 42.2 1.0
O A:ASP187 4.4 42.6 1.0
ND1 A:HIS41 4.4 36.8 1.0
C A:HIS164 4.5 31.7 1.0
CE1 A:HIS41 4.5 36.7 1.0
C13 A:QI4404 4.5 49.9 0.8
O A:HOH537 4.6 35.2 1.0
CG A:MET165 4.6 39.5 1.0
CB A:HIS164 4.7 29.3 1.0
N A:ARG188 4.9 42.8 1.0
CA A:MET165 5.0 33.9 1.0

Chlorine binding site 2 out of 7 in 7gio

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Chlorine binding site 2 out of 7 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 Mat-Pos-FCE787C2-3 (Mpro-P0121)


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 Mat-Pos-FCE787C2-3 (Mpro-P0121) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:52.8
occ:0.85
 CL A:QI4404 0.0 52.8 0.8
C15 A:QI4404 1.7 51.8 0.8
C14 A:QI4404 2.7 50.8 0.8
C16 A:QI4404 2.7 51.7 0.8
CE A:MET165 2.9 51.5 1.0
O A:ARG188 3.0 45.4 1.0
C A:ARG188 3.0 45.2 1.0
CL1 A:QI4404 3.2 52.7 0.8
N A:ARG188 3.4 42.8 1.0
N A:GLN189 3.5 46.5 1.0
CE A:MET49 3.6 71.5 1.0
CA A:ARG188 3.7 44.0 1.0
C A:ASP187 3.7 42.2 1.0
CA A:GLN189 3.9 48.9 1.0
C13 A:QI4404 4.0 49.9 0.8
C17 A:QI4404 4.0 50.5 0.8
O A:ASP187 4.1 42.6 1.0
SD A:MET165 4.1 50.9 1.0
CA A:ASP187 4.2 41.1 1.0
O A:VAL186 4.4 40.0 1.0
NE2 A:GLN189 4.5 61.7 1.0
C12 A:QI4404 4.5 49.5 0.8
CD A:GLN189 4.6 61.9 1.0
NE2 A:GLN192 4.7 55.8 1.0
OE1 A:GLN189 4.7 64.0 1.0
S A:DMS403 4.7 72.8 1.0
O A:DMS403 4.8 72.5 1.0
CB A:GLN189 4.8 51.3 1.0
CB A:MET165 4.9 35.1 1.0
CG A:MET49 5.0 71.6 1.0

Chlorine binding site 3 out of 7 in 7gio

Go back to Chlorine Binding Sites List in 7gio
Chlorine binding site 3 out of 7 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 Mat-Pos-FCE787C2-3 (Mpro-P0121)


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 Mat-Pos-FCE787C2-3 (Mpro-P0121) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:70.3
occ:1.00
 O A:HOH532 3.7 38.8 1.0
O A:ILE249 4.0 35.2 1.0
CG2 A:VAL297 4.2 39.2 1.0
CG A:PRO252 4.3 34.4 1.0
O A:PRO293 4.5 30.1 1.0
C A:PRO293 4.6 29.5 1.0
CA A:PHE294 4.6 30.4 1.0
N A:PHE294 4.7 30.2 1.0
CD A:PRO252 4.7 32.8 1.0
CB A:PRO252 4.7 33.6 1.0
CB A:VAL297 4.8 38.8 1.0
CB A:PRO293 4.8 28.5 1.0

Chlorine binding site 4 out of 7 in 7gio

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Chlorine binding site 4 out of 7 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 Mat-Pos-FCE787C2-3 (Mpro-P0121)


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 Mat-Pos-FCE787C2-3 (Mpro-P0121) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:69.4
occ:1.00
 CL1 B:QI4403 0.0 69.4 1.0
C16 B:QI4403 1.7 68.9 1.0
C17 B:QI4403 2.7 68.0 1.0
C15 B:QI4403 2.7 69.1 1.0
CL B:QI4403 3.2 69.6 1.0
CD2 B:HIS41 3.4 41.5 1.0
CE B:MET49 3.6 89.7 1.0
CB B:ASP187 3.6 43.0 1.0
CA B:ASP187 3.7 44.4 1.0
CG B:HIS41 3.8 40.6 1.0
CB B:MET165 3.9 34.7 1.0
C12 B:QI4403 4.0 67.5 1.0
NE2 B:HIS41 4.0 42.5 1.0
C14 B:QI4403 4.0 68.7 1.0
C B:ASP187 4.0 47.5 1.0
SD B:MET165 4.0 53.4 1.0
O B:HIS164 4.1 33.7 1.0
CB B:HIS41 4.2 38.8 1.0
O B:ASP187 4.4 48.0 1.0
CG B:MET165 4.5 39.6 1.0
C13 B:QI4403 4.5 68.1 1.0
C B:HIS164 4.6 32.6 1.0
N B:ARG188 4.6 49.8 1.0
O B:HOH521 4.6 31.5 1.0
ND1 B:HIS41 4.6 42.2 1.0
CE1 B:HIS41 4.6 42.6 1.0
SD B:MET49 4.7 91.4 1.0
CB B:HIS164 4.9 31.2 1.0
CA B:MET165 5.0 32.8 1.0

Chlorine binding site 5 out of 7 in 7gio

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Chlorine binding site 5 out of 7 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 Mat-Pos-FCE787C2-3 (Mpro-P0121)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 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 Mat-Pos-FCE787C2-3 (Mpro-P0121) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:69.6
occ:1.00
 CL B:QI4403 0.0 69.6 1.0
C15 B:QI4403 1.7 69.1 1.0
C14 B:QI4403 2.7 68.7 1.0
C16 B:QI4403 2.7 68.9 1.0
O B:ARG188 3.0 55.3 1.0
C B:ARG188 3.0 55.1 1.0
CL1 B:QI4403 3.2 69.4 1.0
N B:ARG188 3.2 49.8 1.0
CE B:MET49 3.3 89.7 1.0
N B:GLN189 3.5 56.5 1.0
C1 B:DMS406 3.5 97.8 1.0
CA B:ARG188 3.5 52.9 1.0
C B:ASP187 3.7 47.5 1.0
CA B:GLN189 4.0 58.0 1.0
C13 B:QI4403 4.0 68.1 1.0
SD B:MET165 4.0 53.4 1.0
C17 B:QI4403 4.0 68.0 1.0
CA B:ASP187 4.1 44.4 1.0
O B:ASP187 4.3 48.0 1.0
O B:VAL186 4.4 43.8 1.0
S B:DMS406 4.5 97.9 1.0
C12 B:QI4403 4.5 67.5 1.0
NE2 B:GLN192 4.7 54.1 1.0
O B:DMS406 4.7 97.9 1.0
CB B:GLN189 4.8 60.5 1.0
OE1 B:GLN189 4.8 72.8 1.0
CB B:MET165 5.0 34.7 1.0
SD B:MET49 5.0 91.4 1.0

Chlorine binding site 6 out of 7 in 7gio

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Chlorine binding site 6 out of 7 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 Mat-Pos-FCE787C2-3 (Mpro-P0121)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 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 Mat-Pos-FCE787C2-3 (Mpro-P0121) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl407

b:62.8
occ:1.00
 O B:ILE249 3.7 40.7 1.0
CD1 B:PHE294 3.9 40.2 1.0
CE1 B:PHE294 4.0 41.2 1.0
CG B:PRO252 4.1 40.9 1.0
CG2 B:VAL297 4.2 34.6 1.0
CD B:PRO252 4.4 39.4 1.0
O B:PRO293 4.6 31.9 1.0
CG B:PHE294 4.6 38.4 1.0
CB B:PRO252 4.6 40.1 1.0
CZ B:PHE294 4.6 40.9 1.0
CA B:PHE294 4.7 33.4 1.0
CB B:VAL297 4.8 34.6 1.0
C B:PRO293 4.8 31.5 1.0
N B:PHE294 4.8 32.3 1.0
C B:ILE249 4.9 40.6 1.0
CB B:PRO293 5.0 29.9 1.0

Chlorine binding site 7 out of 7 in 7gio

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Chlorine binding site 7 out of 7 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 Mat-Pos-FCE787C2-3 (Mpro-P0121)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 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 Mat-Pos-FCE787C2-3 (Mpro-P0121) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl408

b:55.2
occ:1.00
 N A:ALA285 3.3 38.4 1.0
OG B:SER284 3.4 44.0 1.0
N B:ALA285 3.4 36.0 1.0
OG A:SER284 3.7 47.9 1.0
N A:LEU286 3.8 36.6 1.0
N B:LEU286 3.9 36.2 1.0
CA B:SER284 4.0 37.6 1.0
CA A:ALA285 4.1 38.0 1.0
CB A:ALA285 4.1 38.4 1.0
C B:SER284 4.2 36.6 1.0
CB B:SER284 4.2 39.7 1.0
C A:SER284 4.2 39.5 1.0
CA A:SER284 4.2 41.2 1.0
C A:ALA285 4.3 37.3 1.0
CA B:ALA285 4.3 36.1 1.0
CB B:LEU286 4.3 38.5 1.0
CG B:LEU286 4.4 42.8 1.0
CB A:LEU286 4.4 36.5 1.0
CG A:LEU286 4.4 38.1 1.0
CB B:ALA285 4.5 35.8 1.0
C B:ALA285 4.5 36.2 1.0
CB A:SER284 4.5 43.8 1.0
CD1 B:LEU286 4.6 44.3 1.0
CA B:LEU286 4.7 37.0 1.0
CA A:LEU286 4.7 36.4 1.0
CD1 A:LEU286 4.8 38.4 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 21:33:52 2024

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