Atomistry » Chlorine » PDB 7gmh-7gnk » 7gni
Atomistry »
  Chlorine »
    PDB 7gmh-7gnk »
      7gni »

Chlorine in PDB 7gni: 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 Edg-Med-B1EF7FE3-1 (Mpro-P2660)

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 Edg-Med-B1EF7FE3-1 (Mpro-P2660)

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 Edg-Med-B1EF7FE3-1 (Mpro-P2660):
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 Edg-Med-B1EF7FE3-1 (Mpro-P2660), PDB code: 7gni 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) 72.45 / 1.64
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.892, 100.677, 104.339, 90, 90, 90
R / Rfree (%) 21.4 / 24.1

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 Edg-Med-B1EF7FE3-1 (Mpro-P2660) (pdb code 7gni). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 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 Edg-Med-B1EF7FE3-1 (Mpro-P2660), PDB code: 7gni:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7gni

Go back to Chlorine Binding Sites List in 7gni
Chlorine binding site 1 out of 5 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 Edg-Med-B1EF7FE3-1 (Mpro-P2660)


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 Edg-Med-B1EF7FE3-1 (Mpro-P2660) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:20.1
occ:1.00
 NE2 A:GLN110 3.2 24.6 1.0
N A:GLN107 3.3 16.0 1.0
CA A:ILE106 3.7 15.4 1.0
CB A:GLN110 3.8 15.3 1.0
CG A:GLN110 3.8 18.6 1.0
CB A:ILE106 3.9 14.6 1.0
C A:ILE106 4.0 15.9 1.0
CD A:GLN110 4.0 23.2 1.0
CB A:GLN107 4.1 18.4 1.0
CG A:GLN107 4.2 22.2 1.0
CG2 A:ILE106 4.2 14.8 1.0
CA A:GLN107 4.3 17.1 1.0
O A:GLN107 4.5 17.9 1.0
O A:ARG105 4.8 18.2 1.0
C A:GLN107 4.9 17.9 1.0
O A:HOH723 4.9 28.1 1.0
N A:ILE106 5.0 15.6 1.0

Chlorine binding site 2 out of 5 in 7gni

Go back to Chlorine Binding Sites List in 7gni
Chlorine binding site 2 out of 5 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 Edg-Med-B1EF7FE3-1 (Mpro-P2660)


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 Edg-Med-B1EF7FE3-1 (Mpro-P2660) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:22.2
occ:0.86
 CL1 A:RZF408 0.0 22.2 0.9
C19 A:RZF408 1.7 22.5 0.9
C20 A:RZF408 2.7 23.1 0.9
C18 A:RZF408 2.7 22.1 0.9
CB A:ASP187 3.3 21.8 1.0
CA A:ASP187 3.4 22.5 1.0
ND1 A:HIS41 3.5 23.2 1.0
O A:HIS164 3.7 18.6 1.0
CE1 A:HIS41 3.8 23.2 1.0
C A:ASP187 3.9 24.7 1.0
SD A:MET165 4.0 34.2 1.0
C21 A:RZF408 4.0 23.4 0.9
CE A:MET49 4.0 36.9 1.0
C17 A:RZF408 4.0 22.2 0.9
CB A:MET165 4.0 20.7 1.0
CB A:HIS164 4.1 14.4 1.0
CG A:HIS41 4.2 20.4 1.0
C A:HIS164 4.2 17.5 1.0
O A:HOH556 4.3 12.6 1.0
N A:ARG188 4.4 26.3 1.0
CG A:MET165 4.4 24.6 1.0
O A:ASP187 4.4 24.7 1.0
C22 A:RZF408 4.5 23.1 0.9
CB A:HIS41 4.6 18.0 1.0
NE2 A:HIS41 4.6 22.8 1.0
N A:ASP187 4.7 22.2 1.0
CA A:HIS164 4.7 15.1 1.0
ND1 A:HIS164 4.7 15.3 1.0
CG A:ASP187 4.8 21.1 1.0
CZ A:PHE181 4.8 17.1 1.0
N A:MET165 4.8 17.4 1.0
CD2 A:HIS41 4.8 21.6 1.0
O A:VAL186 4.8 23.4 1.0
CA A:MET165 5.0 19.0 1.0
CG A:HIS164 5.0 14.2 1.0

Chlorine binding site 3 out of 5 in 7gni

Go back to Chlorine Binding Sites List in 7gni
Chlorine binding site 3 out of 5 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 Edg-Med-B1EF7FE3-1 (Mpro-P2660)


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 Edg-Med-B1EF7FE3-1 (Mpro-P2660) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:28.2
occ:0.86
 CL A:RZF408 0.0 28.2 0.9
C14 A:RZF408 1.7 25.9 0.9
C15 A:RZF408 2.7 24.3 0.9
C13 A:RZF408 2.7 24.6 0.9
ND2 A:ASN142 3.5 34.0 1.0
O A:HOH759 3.6 38.5 1.0
C A:RZF408 3.8 25.2 0.9
O A:RZF408 3.9 26.4 0.9
O A:HOH536 4.0 45.8 1.0
C12 A:RZF408 4.0 23.5 0.9
C1 A:RZF408 4.0 25.4 0.9
C16 A:RZF408 4.0 22.9 0.9
N A:RZF408 4.1 25.0 0.9
C11 A:RZF408 4.5 22.6 0.9
CG A:ASN142 4.5 32.1 1.0
O B:HOH650 4.6 46.6 1.0
C2 A:RZF408 4.8 24.4 0.9
CB A:ASN142 4.9 26.2 1.0
O A:HOH654 4.9 29.6 1.0

Chlorine binding site 4 out of 5 in 7gni

Go back to Chlorine Binding Sites List in 7gni
Chlorine binding site 4 out of 5 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 Edg-Med-B1EF7FE3-1 (Mpro-P2660)


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 Edg-Med-B1EF7FE3-1 (Mpro-P2660) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:24.6
occ:0.86
 CL1 B:RZF404 0.0 24.6 0.9
C19 B:RZF404 1.7 24.5 0.9
C20 B:RZF404 2.7 24.9 0.9
C18 B:RZF404 2.7 24.8 0.9
ND1 B:HIS41 3.4 29.1 1.0
CB B:ASP187 3.4 21.5 1.0
CA B:ASP187 3.6 21.8 1.0
O B:HIS164 3.6 17.6 1.0
CE1 B:HIS41 3.7 30.1 1.0
C B:ASP187 4.0 25.5 1.0
C21 B:RZF404 4.0 25.7 0.9
C17 B:RZF404 4.0 25.3 0.9
CB B:HIS164 4.0 14.8 1.0
CB B:MET165 4.1 19.4 1.0
CE B:MET49 4.1 60.2 1.0
CG B:HIS41 4.1 26.9 1.0
C B:HIS164 4.2 16.2 1.0
N B:ARG188 4.3 27.4 1.0
SD B:MET165 4.3 32.1 1.0
O B:HOH567 4.3 12.5 1.0
CG B:MET165 4.4 23.9 1.0
C22 B:RZF404 4.5 26.0 0.9
O B:ASP187 4.5 26.2 1.0
NE2 B:HIS41 4.6 30.3 1.0
CB B:HIS41 4.6 24.5 1.0
ND1 B:HIS164 4.6 17.5 1.0
CA B:HIS164 4.7 14.7 1.0
CD2 B:HIS41 4.8 28.6 1.0
N B:MET165 4.8 16.1 1.0
N B:ASP187 4.8 19.7 1.0
O B:VAL186 4.9 19.3 1.0
CG B:ASP187 4.9 22.1 1.0
CG B:HIS164 4.9 16.0 1.0
CA B:MET165 5.0 17.1 1.0
CZ B:PHE181 5.0 15.7 1.0

Chlorine binding site 5 out of 5 in 7gni

Go back to Chlorine Binding Sites List in 7gni
Chlorine binding site 5 out of 5 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 Edg-Med-B1EF7FE3-1 (Mpro-P2660)


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 Edg-Med-B1EF7FE3-1 (Mpro-P2660) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:27.9
occ:0.86
 CL B:RZF404 0.0 27.9 0.9
C14 B:RZF404 1.7 26.4 0.9
C15 B:RZF404 2.7 25.3 0.9
C13 B:RZF404 2.7 25.9 0.9
ND2 B:ASN142 3.4 37.8 1.0
O B:HOH524 3.9 42.8 1.0
C B:RZF404 3.9 28.0 0.9
N B:RZF404 3.9 28.0 0.9
C12 B:RZF404 4.0 25.1 0.9
C1 B:RZF404 4.0 28.1 0.9
C16 B:RZF404 4.0 24.6 0.9
O B:RZF404 4.0 28.6 0.9
O B:HOH608 4.1 56.2 1.0
CG B:ASN142 4.4 35.6 1.0
C11 B:RZF404 4.5 24.6 0.9
O B:HOH593 4.6 35.2 1.0
O B:HOH654 4.7 41.0 1.0
C2 B:RZF404 4.8 27.4 0.9
CB B:ASN142 4.8 28.4 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: Sun Jul 13 02:01:16 2025

Last articles

Mn in 7RKP
Mn in 7QPR
Mn in 7QWJ
Mn in 7QOE
Mn in 7QOD
Mn in 7QHO
Mn in 7QHM
Mn in 7QJJ
Mn in 7QFB
Mn in 7PI0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy