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Fluorine in PDB 8udx: Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17

Enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17, PDB code: 8udx was solved by F.Forouhar, H.Liu, A.Zack, S.Iketani, A.Williams, D.R.Vaz, D.L.Habashi, S.J.Resnick, A.Chavez, D.D.Ho, B.R.Stockwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.94 / 1.79
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 99.254, 80.994, 52.249, 90, 115.11, 90
R / Rfree (%) 18 / 21.2

Other elements in 8udx:

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17 (pdb code 8udx). 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 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17, PDB code: 8udx:

Fluorine binding site 1 out of 1 in 8udx

Go back to Fluorine Binding Sites List in 8udx
Fluorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17


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 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:55.7
occ:1.00
 F1 A:WCZ401 0.0 55.7 1.0
C17 A:WCZ401 1.4 58.7 1.0
C18 A:WCZ401 2.4 54.0 1.0
C16 A:WCZ401 2.4 60.5 1.0
C A:THR190 3.3 49.8 1.0
N A:ALA191 3.3 48.6 1.0
CA A:THR190 3.4 47.1 1.0
N A:THR190 3.6 48.9 1.0
O A:GLN189 3.6 52.5 1.0
C19 A:WCZ401 3.6 49.7 1.0
C15 A:WCZ401 3.7 57.2 1.0
C A:GLN189 3.7 53.9 1.0
O A:THR190 3.8 50.8 1.0
CA A:ALA191 4.0 53.0 1.0
CG A:GLN189 4.1 64.5 1.0
C14 A:WCZ401 4.2 50.7 1.0
CB A:ALA191 4.4 57.2 1.0
CA A:GLN189 4.6 52.7 1.0
CB A:THR190 4.9 55.6 1.0
CB A:GLN189 4.9 57.7 1.0

Reference:

H.Liu, A.Zack, F.Forouhar, S.Iketani, A.Williams, D.R.Vaz, D.L.Habashi, K.Choi, S.J.Resnick, A.Chavez, D.D.Ho, B.R.Stockwell. Development of Small Molecule Non-Covalent Coronavirus 3CL Protease Inhibitors From Dna-Encoded Chemical Library Screening To Be Published.
Page generated: Sat Feb 8 18:16:01 2025

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