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Chlorine in PDB 7gmk: 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 Pet-Unk-D899BAB6-1 (Mpro-P2201)

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 Pet-Unk-D899BAB6-1 (Mpro-P2201)

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 Pet-Unk-D899BAB6-1 (Mpro-P2201):
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 Pet-Unk-D899BAB6-1 (Mpro-P2201), PDB code: 7gmk 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) 72.12 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.765, 99.966, 104.149, 90, 90, 90
R / Rfree (%) 21.5 / 24

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 Pet-Unk-D899BAB6-1 (Mpro-P2201) (pdb code 7gmk). 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 Pet-Unk-D899BAB6-1 (Mpro-P2201), PDB code: 7gmk:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gmk

Go back to Chlorine Binding Sites List in 7gmk
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 Pet-Unk-D899BAB6-1 (Mpro-P2201)


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 Pet-Unk-D899BAB6-1 (Mpro-P2201) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:20.8
occ:1.00
N A:GLN107 3.2 21.9 1.0
NE2 A:GLN110 3.3 24.2 1.0
CA A:ILE106 3.7 20.8 1.0
CG A:GLN110 3.8 22.1 1.0
CB A:GLN110 3.8 19.9 1.0
CB A:ILE106 3.9 20.1 1.0
C A:ILE106 3.9 22.0 1.0
CD A:GLN110 4.0 24.3 1.0
CB A:GLN107 4.0 24.0 1.0
CA A:GLN107 4.2 22.3 1.0
CG2 A:ILE106 4.2 19.8 1.0
CG A:GLN107 4.2 27.5 1.0
O A:GLN107 4.5 22.8 1.0
O A:HOH513 4.5 47.8 1.0
O A:ARG105 4.8 23.6 1.0
O A:HOH710 4.8 34.0 1.0
O A:HOH560 4.8 45.7 1.0
C A:GLN107 4.8 22.5 1.0
N A:ILE106 5.0 20.8 1.0

Chlorine binding site 2 out of 3 in 7gmk

Go back to Chlorine Binding Sites List in 7gmk
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 Pet-Unk-D899BAB6-1 (Mpro-P2201)


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 Pet-Unk-D899BAB6-1 (Mpro-P2201) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:33.3
occ:0.74
CL A:RKR408 0.0 33.3 0.7
C15 A:RKR408 1.7 32.5 0.7
C16 A:RKR408 2.7 31.6 0.7
C14 A:RKR408 2.7 32.7 0.7
CD2 A:HIS41 3.5 29.8 1.0
CA A:ASP187 3.5 28.3 1.0
CB A:ASP187 3.5 27.4 1.0
SD A:MET165 3.8 41.4 1.0
CB A:MET165 3.8 26.1 1.0
CE A:MET49 3.9 49.6 1.0
C A:ASP187 3.9 29.1 1.0
O A:HIS164 3.9 24.0 1.0
C13 A:RKR408 4.0 32.6 0.7
C11 A:RKR408 4.0 31.1 0.7
NE2 A:HIS41 4.1 31.1 1.0
CG A:HIS41 4.1 28.4 1.0
N A:ARG188 4.3 30.3 1.0
CG A:MET165 4.3 30.3 1.0
C A:HIS164 4.4 22.9 1.0
O A:ASP187 4.4 28.5 1.0
C12 A:RKR408 4.5 32.1 0.7
CB A:HIS41 4.5 25.5 1.0
CB A:HIS164 4.6 19.8 1.0
O A:HOH532 4.8 25.4 1.0
N A:ASP187 4.8 28.8 1.0
O A:VAL186 4.8 29.8 1.0
CA A:MET165 4.9 24.5 1.0
CE1 A:HIS41 4.9 31.3 1.0
N A:MET165 4.9 23.2 1.0
CG A:ASP187 4.9 27.9 1.0
ND1 A:HIS41 4.9 30.9 1.0

Chlorine binding site 3 out of 3 in 7gmk

Go back to Chlorine Binding Sites List in 7gmk
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 Pet-Unk-D899BAB6-1 (Mpro-P2201)


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 Pet-Unk-D899BAB6-1 (Mpro-P2201) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:39.0
occ:0.74
CL B:RKR404 0.0 39.0 0.7
C15 B:RKR404 1.7 39.0 0.7
C16 B:RKR404 2.7 38.4 0.7
C14 B:RKR404 2.7 39.3 0.7
CD2 B:HIS41 3.4 39.8 1.0
CB B:ASP187 3.5 31.6 1.0
CA B:ASP187 3.5 31.8 1.0
SD B:MET165 3.8 50.4 1.0
O B:HIS164 3.8 25.6 1.0
CB B:MET165 3.8 29.6 1.0
C B:ASP187 3.8 35.6 1.0
NE2 B:HIS41 4.0 41.6 1.0
C13 B:RKR404 4.0 39.5 0.7
C11 B:RKR404 4.0 38.3 0.7
N B:ARG188 4.1 37.9 1.0
CG B:HIS41 4.1 38.4 1.0
C B:HIS164 4.2 24.8 1.0
CG B:MET165 4.3 34.5 1.0
CB B:HIS164 4.3 22.7 1.0
C12 B:RKR404 4.5 39.2 0.7
O B:ASP187 4.5 36.4 1.0
CB B:HIS41 4.5 34.9 1.0
O B:HOH544 4.7 22.5 1.0
N B:MET165 4.8 25.3 1.0
N B:ASP187 4.8 29.5 1.0
CA B:MET165 4.8 26.9 1.0
O B:VAL186 4.8 29.4 1.0
CE1 B:HIS41 4.8 41.8 1.0
CA B:HIS164 4.9 22.8 1.0
ND1 B:HIS41 4.9 41.3 1.0
CG B:ASP187 4.9 32.8 1.0
CA B:ARG188 5.0 41.0 1.0
CD2 B:HIS164 5.0 24.7 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 01:56:46 2025

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