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Chlorine in PDB 7gaw: 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-E194DF51-1 (SARS2_MPROA-X0862)

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-E194DF51-1 (SARS2_MPROA-X0862)

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-E194DF51-1 (SARS2_MPROA-X0862):
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-E194DF51-1 (SARS2_MPROA-X0862), PDB code: 7gaw 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) 26.49 / 1.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.249, 100.676, 105.008, 90, 90, 90
R / Rfree (%) 23.4 / 25.2

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-E194DF51-1 (SARS2_MPROA-X0862) (pdb code 7gaw). 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 Mat-Pos-E194DF51-1 (SARS2_MPROA-X0862), PDB code: 7gaw:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gaw

Go back to Chlorine Binding Sites List in 7gaw
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 Mat-Pos-E194DF51-1 (SARS2_MPROA-X0862)


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-E194DF51-1 (SARS2_MPROA-X0862) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:29.2
occ:1.00
 NE2 A:GLN110 3.2 32.1 1.0
N A:GLN107 3.2 29.1 1.0
CA A:ILE106 3.7 28.0 1.0
CB A:GLN110 3.8 27.2 1.0
CG A:GLN110 3.8 29.7 1.0
CB A:ILE106 3.9 27.3 1.0
C A:ILE106 3.9 29.3 1.0
CD A:GLN110 4.0 32.3 1.0
CB A:GLN107 4.1 31.1 1.0
CG2 A:ILE106 4.2 26.5 1.0
CA A:GLN107 4.2 29.6 1.0
CG A:GLN107 4.3 34.1 1.0
O A:GLN107 4.5 29.7 1.0
O A:HOH688 4.7 39.8 1.0
O A:ARG105 4.8 30.5 1.0
C A:GLN107 4.9 30.1 1.0
N A:ILE106 5.0 28.2 1.0

Chlorine binding site 2 out of 3 in 7gaw

Go back to Chlorine Binding Sites List in 7gaw
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 Mat-Pos-E194DF51-1 (SARS2_MPROA-X0862)


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-E194DF51-1 (SARS2_MPROA-X0862) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:39.2
occ:0.87
 CL A:KG9406 0.0 39.2 0.9
C A:KG9406 1.7 39.6 0.9
C1 A:KG9406 2.7 40.1 0.9
C18 A:KG9406 2.7 39.6 0.9
CB A:ASP187 3.4 40.6 1.0
CA A:ASP187 3.5 40.4 1.0
ND1 A:HIS41 3.5 41.0 1.0
O A:HIS164 3.6 33.8 1.0
CE1 A:HIS41 3.9 41.1 1.0
CB A:MET165 3.9 36.0 1.0
CE A:MET49 3.9 54.9 1.0
C A:ASP187 3.9 42.0 1.0
C2 A:KG9406 4.0 40.7 0.9
C17 A:KG9406 4.0 40.2 0.9
CG A:HIS41 4.2 38.2 1.0
SD A:MET165 4.3 46.7 1.0
C A:HIS164 4.3 32.8 1.0
CG A:MET165 4.4 40.1 1.0
N A:ARG188 4.4 43.0 1.0
CB A:HIS164 4.4 30.9 1.0
O A:ASP187 4.5 42.1 1.0
C3 A:KG9406 4.5 41.0 0.9
O A:HOH522 4.6 31.5 1.0
CB A:HIS41 4.7 34.9 1.0
NE2 A:HIS41 4.7 40.6 1.0
N A:ASP187 4.7 39.6 1.0
O A:VAL186 4.8 38.3 1.0
CD2 A:HIS41 4.9 39.1 1.0
CG A:ASP187 4.9 42.2 1.0
CA A:MET165 4.9 34.7 1.0
N A:MET165 4.9 33.6 1.0
CA A:HIS164 4.9 30.5 1.0
ND1 A:HIS164 4.9 31.8 1.0
CZ A:PHE181 5.0 32.5 1.0

Chlorine binding site 3 out of 3 in 7gaw

Go back to Chlorine Binding Sites List in 7gaw
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 Mat-Pos-E194DF51-1 (SARS2_MPROA-X0862)


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-E194DF51-1 (SARS2_MPROA-X0862) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:41.1
occ:0.87
 CL B:KG9402 0.0 41.1 0.9
C B:KG9402 1.7 41.5 0.9
C1 B:KG9402 2.7 42.0 0.9
C18 B:KG9402 2.7 41.7 0.9
CB B:ASP187 3.4 36.1 1.0
CA B:ASP187 3.5 34.9 1.0
ND1 B:HIS41 3.5 39.4 1.0
CE1 B:HIS41 3.8 40.1 1.0
O B:HIS164 3.9 32.0 1.0
CB B:MET165 3.9 36.3 1.0
C2 B:KG9402 4.0 42.8 0.9
C17 B:KG9402 4.0 42.1 0.9
C B:ASP187 4.0 37.8 1.0
CB B:HIS164 4.2 30.9 1.0
C B:HIS164 4.3 31.8 1.0
CE B:MET49 4.3 58.9 1.0
CG B:HIS41 4.3 37.6 1.0
N B:ARG188 4.3 39.4 1.0
SD B:MET165 4.4 53.1 1.0
CG B:MET165 4.4 41.5 1.0
O B:HOH543 4.5 26.3 1.0
C3 B:KG9402 4.5 43.4 0.9
O B:ASP187 4.7 38.2 1.0
NE2 B:HIS41 4.7 40.4 1.0
N B:ASP187 4.7 32.6 1.0
O B:VAL186 4.7 31.4 1.0
CA B:HIS164 4.8 30.2 1.0
CB B:HIS41 4.8 34.7 1.0
N B:MET165 4.8 32.4 1.0
CZ B:PHE181 4.8 30.2 1.0
ND1 B:HIS164 4.9 34.6 1.0
CG B:ASP187 4.9 39.7 1.0
CA B:MET165 4.9 33.9 1.0
CD2 B:HIS41 4.9 39.1 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: Sun Jul 13 01:18:54 2025

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