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Fluorine in PDB 7lco: Improved Feline Drugs As Sars-Cov-2 Mpro Inhibitors: Structure- Activity Studies & Micellar Solubilization For Enhanced Bioavailability

Enzymatic activity of Improved Feline Drugs As Sars-Cov-2 Mpro Inhibitors: Structure- Activity Studies & Micellar Solubilization For Enhanced Bioavailability

All present enzymatic activity of Improved Feline Drugs As Sars-Cov-2 Mpro Inhibitors: Structure- Activity Studies & Micellar Solubilization For Enhanced Bioavailability:
3.4.22.69;

Protein crystallography data

The structure of Improved Feline Drugs As Sars-Cov-2 Mpro Inhibitors: Structure- Activity Studies & Micellar Solubilization For Enhanced Bioavailability, PDB code: 7lco was solved by M.B.Khan, J.Lu, E.Arutyunova, H.S.Young, M.J.Lemieux, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.05 / 1.90
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 114.26, 53.35, 45.63, 90, 101.95, 90
R / Rfree (%) 19.8 / 24.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Improved Feline Drugs As Sars-Cov-2 Mpro Inhibitors: Structure- Activity Studies & Micellar Solubilization For Enhanced Bioavailability (pdb code 7lco). 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 Improved Feline Drugs As Sars-Cov-2 Mpro Inhibitors: Structure- Activity Studies & Micellar Solubilization For Enhanced Bioavailability, PDB code: 7lco:

Fluorine binding site 1 out of 1 in 7lco

Go back to Fluorine Binding Sites List in 7lco
Fluorine binding site 1 out of 1 in the Improved Feline Drugs As Sars-Cov-2 Mpro Inhibitors: Structure- Activity Studies & Micellar Solubilization For Enhanced Bioavailability


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Improved Feline Drugs As Sars-Cov-2 Mpro Inhibitors: Structure- Activity Studies & Micellar Solubilization For Enhanced Bioavailability within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:63.2
occ:1.00
 F28 A:XTJ401 0.0 63.2 1.0
C27 A:XTJ401 1.4 58.0 1.0
C29 A:XTJ401 2.4 51.5 1.0
C26 A:XTJ401 2.5 57.5 1.0
H291 A:XTJ401 2.6 61.8 1.0
HG3 A:GLN189 2.6 66.5 1.0
H261 A:XTJ401 2.7 69.0 1.0
HA A:THR190 3.1 55.6 1.0
C A:THR190 3.3 53.8 1.0
C A:GLN189 3.3 46.7 1.0
N A:THR190 3.4 43.2 1.0
CG A:GLN189 3.4 55.4 1.0
CA A:THR190 3.4 46.3 1.0
HG2 A:GLN189 3.5 66.5 1.0
O A:THR190 3.5 55.1 1.0
HA A:GLN189 3.6 47.9 1.0
O A:GLN189 3.6 50.6 1.0
C25 A:XTJ401 3.7 55.1 1.0
N A:ALA191 3.7 52.3 1.0
C23 A:XTJ401 3.8 54.4 1.0
H A:ALA191 3.9 62.8 1.0
CA A:GLN189 3.9 39.9 1.0
H A:THR190 3.9 51.9 1.0
CB A:GLN189 4.1 43.9 1.0
C24 A:XTJ401 4.2 52.4 1.0
HA A:ALA191 4.3 71.3 1.0
H251 A:XTJ401 4.4 66.2 1.0
CD A:GLN189 4.5 53.3 1.0
HB2 A:GLN189 4.5 52.7 1.0
HE21 A:GLN189 4.5 63.2 1.0
CA A:ALA191 4.6 59.4 1.0
NE2 A:GLN189 4.9 52.7 1.0
HB3 A:GLN189 4.9 52.7 1.0
HB2 A:ALA191 5.0 74.0 1.0
CB A:THR190 5.0 57.3 1.0

Reference:

W.Vuong, C.Fischer, M.B.Khan, M.J.Van Belkum, T.Lamer, K.D.Willoughby, J.Lu, E.Arutyunova, M.A.Joyce, H.A.Saffran, J.A.Shields, H.S.Young, J.A.Nieman, D.L.Tyrrell, M.J.Lemieux, J.C.Vederas. Improved Sars-Cov-2 M Pro Inhibitors Based on Feline Antiviral Drug GC376: Structural Enhancements, Increased Solubility, and Micellar Studies. Eur.J.Med.Chem. V. 222 13584 2021.
ISSN: ISSN 0223-5234
PubMed: 34118724
DOI: 10.1016/J.EJMECH.2021.113584
Page generated: Fri Aug 2 08:51:35 2024

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