Fluorine in PDB 7grk: Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-7

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-7

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-7:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-7, PDB code: 7grk was solved by C.-Y.Huang, A.Metz, M.Sharpe, A.Sweeney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 56.25 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.83, 100.65, 104.01, 90, 90, 90
R / Rfree (%) 19.6 / 23.6

Other elements in 7grk:

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-7 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-7 (pdb code 7grk). 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 Cpd-7, PDB code: 7grk:

Fluorine binding site 1 out of 1 in 7grk

Go back to Fluorine Binding Sites List in 7grk
Fluorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-7


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 Cpd-7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:34.2
occ:0.80
 F06 A:Y1H402 0.0 34.2 0.8
C05 A:Y1H402 1.4 31.1 0.8
C07 A:Y1H402 2.4 32.4 0.8
C04 A:Y1H402 2.4 30.9 0.8
O A:HOH748 2.9 47.9 1.0
SD A:MET49 3.4 55.0 1.0
O A:HOH530 3.5 23.0 1.0
C03 A:Y1H402 3.7 33.0 0.8
C08 A:Y1H402 3.7 32.0 0.8
O A:HOH508 3.8 27.2 1.0
O A:HIS41 4.0 20.2 1.0
CE A:MET49 4.1 45.7 1.0
CB A:CYS44 4.1 25.9 1.0
C09 A:Y1H402 4.2 30.9 0.8
ND1 A:HIS41 4.2 18.8 1.0
O A:HOH747 4.4 32.6 1.0
O A:CYS44 4.5 28.5 1.0
CG A:HIS41 4.9 20.8 1.0
C13 A:Y1H402 4.9 31.5 0.8
CB A:HIS41 4.9 22.1 1.0
CE1 A:HIS41 4.9 25.5 1.0
C A:HIS41 4.9 15.4 1.0
SG A:CYS44 5.0 32.9 1.0
C02 A:Y1H402 5.0 27.5 0.8
C A:CYS44 5.0 28.8 1.0

Reference:

C.Y.Huang, A.Metz, R.Lange, N.Artico, C.Potot, J.Hazemann, M.Muller, M.Dos Santos, A.Chambovey, D.Ritz, D.Eris, S.Meyer, G.Bourquin, M.Sharpe, A.Mac Sweeney. Fragment-Based Screening Targeting An Open Form of the Sars-Cov-2 Main Protease Binding Pocket. Acta Crystallogr D Struct V. 80 123 2024BIOL.
ISSN: ISSN 2059-7983
PubMed: 38289714
DOI: 10.1107/S2059798324000329
Page generated: Fri Aug 2 07:44:14 2024

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