Atomistry » Fluorine » PDB 7g9p-7gil » 7gi9
Atomistry »
  Fluorine »
    PDB 7g9p-7gil »
      7gi9 »

Fluorine in PDB 7gi9: 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 Ral-Tha-2D450E86-26 (Mpro-P0061)

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 Ral-Tha-2D450E86-26 (Mpro-P0061)

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 Ral-Tha-2D450E86-26 (Mpro-P0061):
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 Ral-Tha-2D450E86-26 (Mpro-P0061), PDB code: 7gi9 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) 71.52 / 1.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.32, 98.94, 103.49, 90, 90, 90
R / Rfree (%) 23.9 / 28.2

Other elements in 7gi9:

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 Ral-Tha-2D450E86-26 (Mpro-P0061) also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Ral-Tha-2D450E86-26 (Mpro-P0061) (pdb code 7gi9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine 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 Ral-Tha-2D450E86-26 (Mpro-P0061), PDB code: 7gi9:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7gi9

Go back to Fluorine Binding Sites List in 7gi9
Fluorine 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 Ral-Tha-2D450E86-26 (Mpro-P0061)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 Ral-Tha-2D450E86-26 (Mpro-P0061) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:51.2
occ:1.00
 F1 A:QDU404 0.0 51.2 1.0
C3 A:QDU404 1.4 50.4 1.0
C4 A:QDU404 2.3 49.1 1.0
C2 A:QDU404 2.3 50.3 1.0
C5 A:QDU404 2.8 47.5 1.0
NE2 A:GLN189 2.9 72.7 1.0
O A:QDU404 3.3 46.3 1.0
C6 A:QDU404 3.3 46.5 1.0
C16 A:QDU404 3.6 49.5 1.0
C1 A:QDU404 3.6 50.3 1.0
CD A:GLN189 3.8 70.7 1.0
CG A:GLN189 3.9 64.5 1.0
C A:QDU404 4.0 50.3 1.0
O A:DMS403 4.2 86.1 1.0
N A:QDU404 4.5 45.3 1.0
O A:HOH679 4.9 56.0 1.0
CE A:MET49 4.9 72.4 1.0

Fluorine binding site 2 out of 4 in 7gi9

Go back to Fluorine Binding Sites List in 7gi9
Fluorine 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 Ral-Tha-2D450E86-26 (Mpro-P0061)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 Ral-Tha-2D450E86-26 (Mpro-P0061) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:50.6
occ:1.00
 F A:QDU404 0.0 50.6 1.0
C A:QDU404 1.4 50.3 1.0
C16 A:QDU404 2.3 49.5 1.0
C1 A:QDU404 2.3 50.3 1.0
CA A:ASP187 3.3 44.2 1.0
CB A:ASP187 3.3 43.8 1.0
C2 A:QDU404 3.6 50.3 1.0
CD2 A:HIS41 3.6 41.5 1.0
C4 A:QDU404 3.6 49.1 1.0
CB A:MET165 3.7 38.7 1.0
C A:ASP187 3.8 45.6 1.0
SD A:MET165 3.9 55.0 1.0
O A:HIS164 3.9 37.5 1.0
C3 A:QDU404 4.1 50.4 1.0
CE A:MET165 4.1 50.9 1.0
NE2 A:HIS41 4.2 43.1 1.0
CG A:MET165 4.2 43.4 1.0
N A:ARG188 4.2 46.5 1.0
CG A:HIS41 4.2 40.3 1.0
CE A:MET49 4.4 72.4 1.0
O A:ASP187 4.4 46.3 1.0
C A:HIS164 4.5 36.4 1.0
O A:VAL186 4.5 44.7 1.0
N A:ASP187 4.6 44.0 1.0
CB A:HIS41 4.6 38.4 1.0
CB A:HIS164 4.7 34.4 1.0
CA A:MET165 4.8 37.4 1.0
CG A:ASP187 4.8 44.2 1.0
C5 A:QDU404 4.9 47.5 1.0
O A:HOH536 4.9 29.8 1.0
CE1 A:HIS41 4.9 42.9 1.0
N A:MET165 4.9 36.4 1.0
C A:VAL186 5.0 44.0 1.0
ND1 A:HIS41 5.0 42.1 1.0

Fluorine binding site 3 out of 4 in 7gi9

Go back to Fluorine Binding Sites List in 7gi9
Fluorine 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 Ral-Tha-2D450E86-26 (Mpro-P0061)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 Ral-Tha-2D450E86-26 (Mpro-P0061) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F403

b:51.4
occ:1.00
 F1 B:QDU403 0.0 51.4 1.0
C3 B:QDU403 1.4 50.9 1.0
C4 B:QDU403 2.3 50.2 1.0
C2 B:QDU403 2.3 50.8 1.0
C5 B:QDU403 2.8 49.1 1.0
O B:HOH575 3.0 54.7 1.0
NE2 B:GLN189 3.2 60.2 1.0
O B:QDU403 3.3 46.6 1.0
C6 B:QDU403 3.4 47.8 1.0
C16 B:QDU403 3.6 50.4 1.0
C1 B:QDU403 3.6 50.5 1.0
C B:QDU403 4.1 50.6 1.0
CD B:GLN189 4.5 60.3 1.0
N B:QDU403 4.5 47.6 1.0

Fluorine binding site 4 out of 4 in 7gi9

Go back to Fluorine Binding Sites List in 7gi9
Fluorine 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 Ral-Tha-2D450E86-26 (Mpro-P0061)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 Ral-Tha-2D450E86-26 (Mpro-P0061) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F403

b:50.7
occ:1.00
 F B:QDU403 0.0 50.7 1.0
C B:QDU403 1.4 50.6 1.0
C16 B:QDU403 2.3 50.4 1.0
C1 B:QDU403 2.3 50.5 1.0
CA B:ASP187 3.2 40.3 1.0
CB B:ASP187 3.4 40.8 1.0
C B:ASP187 3.5 43.2 1.0
C2 B:QDU403 3.6 50.8 1.0
C4 B:QDU403 3.6 50.2 1.0
N B:ARG188 3.6 44.8 1.0
CE B:MET49 3.8 60.2 1.0
SD B:MET165 3.8 55.7 1.0
CB B:MET165 3.8 39.1 1.0
CD2 B:HIS41 3.9 43.7 1.0
C3 B:QDU403 4.1 50.9 1.0
O B:ASP187 4.2 43.5 1.0
O B:HIS164 4.2 36.0 1.0
CG B:MET165 4.3 43.8 1.0
O B:VAL186 4.3 37.2 1.0
CE B:MET165 4.4 55.6 1.0
N B:ASP187 4.4 38.3 1.0
NE2 B:HIS41 4.5 45.4 1.0
CG B:HIS41 4.5 42.7 1.0
CA B:ARG188 4.6 47.3 1.0
C B:HIS164 4.7 35.8 1.0
C B:VAL186 4.8 37.5 1.0
CB B:HIS164 4.8 33.8 1.0
O B:ARG188 4.8 48.4 1.0
CG B:ASP187 4.8 42.0 1.0
CB B:HIS41 4.8 40.3 1.0
C5 B:QDU403 4.9 49.1 1.0
C B:ARG188 4.9 48.8 1.0
CA B:MET165 5.0 37.4 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: Fri Aug 2 07:37:23 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy