Fluorine in PDB 7nw2: Crystal Structure of Sars-Cov-2 Main Protease in Complex with Lon-Wei- ADC59DF6-47

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Lon-Wei- ADC59DF6-47

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Lon-Wei- ADC59DF6-47:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Lon-Wei- ADC59DF6-47, PDB code: 7nw2 was solved by D.Fearon, A.Douangamath, A.Aimon, J.Brandao-Neto, A.Dias, L.Dunnett, P.Gehrtz, T.J.Gorrie-Stone, P.Lukacik, A.J.Powell, R.Skyner, C.M.Strain-Damerell, D.Zaidman, N.London, M.A.Walsh, F.Von Delft, Covid Moonshotconsortium, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.87 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.449, 99.748, 103.605, 90, 90, 90
R / Rfree (%) 19.2 / 22.4

Other elements in 7nw2:

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Lon-Wei- ADC59DF6-47 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Lon-Wei- ADC59DF6-47 (pdb code 7nw2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Lon-Wei- ADC59DF6-47, PDB code: 7nw2:

Fluorine binding site 1 out of 1 in 7nw2

Go back to Fluorine Binding Sites List in 7nw2
Fluorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Lon-Wei- ADC59DF6-47


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Lon-Wei- ADC59DF6-47 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:60.9
occ:1.00
 F A:USZ401 0.0 60.9 1.0
C9 A:USZ401 1.4 60.1 1.0
C10 A:USZ401 2.3 59.8 1.0
C8 A:USZ401 2.4 59.2 1.0
C11 A:USZ401 3.6 59.3 1.0
C7 A:USZ401 3.6 57.8 1.0
O A:THR190 3.7 53.1 1.0
CG A:PRO168 3.9 40.7 1.0
CD A:PRO168 4.1 38.8 1.0
C12 A:USZ401 4.1 58.6 1.0
O A:HOH624 4.1 52.7 1.0
O A:HOH696 4.4 54.2 1.0
C A:THR190 4.6 52.5 1.0
O A:GLN192 4.7 52.8 1.0
C A:GLN189 4.7 49.1 1.0
C6 A:USZ401 4.9 55.5 1.0
N A:THR190 4.9 49.8 1.0
CA A:GLN189 4.9 46.8 1.0
CG A:GLN189 4.9 55.7 1.0
N A:GLN192 4.9 52.4 1.0
N A:PRO168 4.9 39.0 1.0

Reference:

D.Zaidman, P.Gehrtz, M.Filep, D.Fearon, R.Gabizon, A.Douangamath, J.Prilusky, S.Duberstein, G.Cohen, C.D.Owen, E.Resnick, C.Strain-Damerell, P.Lukacik, H.Barr, M.A.Walsh, F.Von Delft, N.London. An Automatic Pipeline For the Design of Irreversible Derivatives Identifies A Potent Sars-Cov-2 M Pro Inhibitor. Cell Chem Biol 2021.
ISSN: ESSN 2451-9456
PubMed: 34174194
DOI: 10.1016/J.CHEMBIOL.2021.05.018
Page generated: Fri Aug 2 10:16:07 2024

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