Atomistry » Chlorine » PDB 7g7w-7gbp » 7gav
Atomistry »
  Chlorine »
    PDB 7g7w-7gbp »
      7gav »

Chlorine in PDB 7gav: 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-F7918075-2 (SARS2_MPROA-X0854)

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-F7918075-2 (SARS2_MPROA-X0854)

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-F7918075-2 (SARS2_MPROA-X0854):
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-F7918075-2 (SARS2_MPROA-X0854), PDB code: 7gav 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) 17.81 / 1.77
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.174, 100.195, 104.941, 90, 90, 90
R / Rfree (%) 21.6 / 23.6

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-F7918075-2 (SARS2_MPROA-X0854) (pdb code 7gav). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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-F7918075-2 (SARS2_MPROA-X0854), PDB code: 7gav:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7gav

Go back to Chlorine Binding Sites List in 7gav
Chlorine binding site 1 out of 4 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-F7918075-2 (SARS2_MPROA-X0854)


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-F7918075-2 (SARS2_MPROA-X0854) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:29.1
occ:1.00
 N A:GLN107 3.2 28.6 1.0
NE2 A:GLN110 3.3 28.2 1.0
CA A:ILE106 3.7 27.9 1.0
CG A:GLN110 3.8 28.0 1.0
CB A:GLN110 3.9 25.7 1.0
CB A:ILE106 3.9 27.8 1.0
C A:ILE106 3.9 28.8 1.0
CD A:GLN110 4.0 29.2 1.0
CB A:GLN107 4.0 29.1 1.0
CG2 A:ILE106 4.2 27.5 1.0
CA A:GLN107 4.2 28.8 1.0
CG A:GLN107 4.3 30.6 1.0
O A:GLN107 4.6 30.1 1.0
O A:ARG105 4.7 29.6 1.0
O A:HOH687 4.8 39.8 1.0
C A:GLN107 4.9 29.3 1.0
N A:ILE106 4.9 27.6 1.0

Chlorine binding site 2 out of 4 in 7gav

Go back to Chlorine Binding Sites List in 7gav
Chlorine binding site 2 out of 4 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-F7918075-2 (SARS2_MPROA-X0854)


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-F7918075-2 (SARS2_MPROA-X0854) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:40.9
occ:0.86
 CL A:KFU407 0.0 40.9 0.9
C A:KFU407 1.7 39.6 0.9
C17 A:KFU407 2.7 38.4 0.9
C1 A:KFU407 2.7 39.6 0.9
ND1 A:HIS41 3.4 40.0 1.0
CB A:ASP187 3.6 36.0 1.0
CA A:ASP187 3.6 36.4 1.0
CE1 A:HIS41 3.7 40.3 1.0
O A:HIS164 3.8 31.1 1.0
CB A:MET165 3.9 34.6 1.0
C16 A:KFU407 4.0 38.0 0.9
C2 A:KFU407 4.0 39.4 0.9
CE A:MET49 4.0 58.6 1.0
C A:ASP187 4.1 38.1 1.0
SD A:MET165 4.1 52.0 1.0
CG A:HIS41 4.1 37.5 1.0
C A:HIS164 4.4 31.0 1.0
CG A:MET165 4.4 39.5 1.0
CB A:HIS164 4.4 28.1 1.0
C3 A:KFU407 4.5 39.1 0.9
O A:HOH544 4.5 27.6 1.0
NE2 A:HIS41 4.5 40.2 1.0
N A:ARG188 4.5 39.3 1.0
CB A:HIS41 4.6 34.6 1.0
O A:ASP187 4.6 38.4 1.0
CD2 A:HIS41 4.7 38.8 1.0
N A:ASP187 4.9 36.2 1.0
CA A:MET165 4.9 33.0 1.0
N A:MET165 4.9 31.5 1.0
O A:VAL186 5.0 35.3 1.0
CA A:HIS164 5.0 28.9 1.0

Chlorine binding site 3 out of 4 in 7gav

Go back to Chlorine Binding Sites List in 7gav
Chlorine binding site 3 out of 4 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-F7918075-2 (SARS2_MPROA-X0854)


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-F7918075-2 (SARS2_MPROA-X0854) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:40.1
occ:0.86
 CL B:KFU405 0.0 40.1 0.9
C B:KFU405 1.7 39.4 0.9
C17 B:KFU405 2.7 39.0 0.9
C1 B:KFU405 2.7 39.4 0.9
CB B:ASP187 3.4 34.6 1.0
CA B:ASP187 3.4 34.0 1.0
ND1 B:HIS41 3.6 39.9 1.0
CB B:MET165 3.9 35.3 1.0
SD B:MET165 3.9 56.7 1.0
C B:ASP187 3.9 36.4 1.0
O B:HIS164 4.0 31.7 1.0
C16 B:KFU405 4.0 38.9 0.9
C2 B:KFU405 4.0 39.4 0.9
CE1 B:HIS41 4.0 41.1 1.0
CE B:MET49 4.1 58.2 1.0
N B:ARG188 4.2 38.1 1.0
CG B:MET165 4.3 41.0 1.0
CG B:HIS41 4.3 37.9 1.0
CB B:HIS164 4.4 28.5 1.0
C B:HIS164 4.5 30.9 1.0
C3 B:KFU405 4.5 39.4 0.9
O B:ASP187 4.6 36.4 1.0
O B:VAL186 4.6 32.1 1.0
N B:ASP187 4.7 32.5 1.0
O B:HOH531 4.7 29.6 1.0
CB B:HIS41 4.7 34.6 1.0
NE2 B:HIS41 4.8 41.2 1.0
CG B:ASP187 4.9 37.5 1.0
CZ B:PHE181 5.0 29.8 1.0
CA B:MET165 5.0 32.5 1.0
N B:MET165 5.0 31.1 1.0

Chlorine binding site 4 out of 4 in 7gav

Go back to Chlorine Binding Sites List in 7gav
Chlorine binding site 4 out of 4 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-F7918075-2 (SARS2_MPROA-X0854)


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-F7918075-2 (SARS2_MPROA-X0854) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl409

b:70.8
occ:1.00
 O B:HOH587 3.8 37.5 1.0
O B:LEU271 4.2 36.1 1.0
O B:HOH586 4.3 48.0 1.0
CG B:LEU287 4.3 33.2 1.0
CD1 B:LEU287 4.4 33.9 1.0
CA B:GLY275 4.4 43.7 1.0
O B:HOH526 4.5 40.0 1.0
O B:HOH576 4.7 53.2 1.0
CG B:MET276 4.7 49.9 1.0
O B:ALA285 4.7 35.1 1.0
O B:HOH660 4.8 46.6 1.0
C B:GLY275 4.9 44.0 1.0
N B:MET276 4.9 44.8 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

Last articles

Mg in 6XU1
Mg in 6Y0Z
Mg in 6Y0T
Mg in 6Y0Y
Mg in 6Y09
Mg in 6XYD
Mg in 6XYB
Mg in 6XY5
Mg in 6XXC
Mg in 6XXQ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy