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Fluorine in PDB 7lcr: 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: 7lcr was solved by M.B.Khan, 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) 38.00 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.74, 101.51, 102.95, 90, 90, 90
R / Rfree (%) 23.8 / 27.7

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 7lcr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Improved Feline Drugs As Sars-Cov-2 Mpro Inhibitors: Structure- Activity Studies & Micellar Solubilization For Enhanced Bioavailability, PDB code: 7lcr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7lcr

Go back to Fluorine Binding Sites List in 7lcr
Fluorine binding site 1 out of 2 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:82.4
occ:1.00
 F28 A:XTM401 0.0 82.4 1.0
C27 A:XTM401 1.4 87.6 1.0
C29 A:XTM401 2.3 76.6 1.0
H291 A:XTM401 2.5 91.9 1.0
C26 A:XTM401 2.5 92.6 1.0
H261 A:XTM401 2.7 111.1 1.0
H081 A:XTM401 3.0 69.6 1.0
OD1 A:ASN142 3.0 76.2 1.0
H072 A:XTM401 3.1 64.7 1.0
C08 A:XTM401 3.6 58.0 1.0
C25 A:XTM401 3.7 94.5 1.0
H082 A:XTM401 3.7 69.6 1.0
C23 A:XTM401 3.7 79.8 1.0
HD22 A:ASN142 3.7 100.6 1.0
C07 A:XTM401 3.7 54.0 1.0
CG A:ASN142 4.0 78.2 1.0
H071 A:XTM401 4.1 64.7 1.0
C24 A:XTM401 4.2 90.3 1.0
ND2 A:ASN142 4.2 83.9 1.0
H251 A:XTM401 4.5 113.4 1.0
O01 A:XTM401 4.6 47.6 1.0
O21 A:XTM401 4.9 78.5 1.0
C22 A:XTM401 5.0 77.0 1.0
N09 A:XTM401 5.0 59.5 1.0

Fluorine binding site 2 out of 2 in 7lcr

Go back to Fluorine Binding Sites List in 7lcr
Fluorine binding site 2 out of 2 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 2 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
B:F401

b:118.8
occ:1.00
 F28 B:XTM401 0.0 118.8 1.0
C27 B:XTM401 1.4 105.1 1.0
C29 B:XTM401 2.3 90.6 1.0
H291 B:XTM401 2.5 108.7 1.0
C26 B:XTM401 2.5 98.6 1.0
H261 B:XTM401 2.7 118.3 1.0
HD22 B:ASN142 2.8 107.7 1.0
H072 B:XTM401 3.3 112.3 1.0
H082 B:XTM401 3.5 85.9 1.0
ND2 B:ASN142 3.6 89.8 1.0
C25 B:XTM401 3.7 94.0 1.0
C23 B:XTM401 3.7 90.0 1.0
H081 B:XTM401 3.8 85.9 1.0
C07 B:XTM401 3.8 93.6 1.0
H071 B:XTM401 3.8 112.3 1.0
C08 B:XTM401 3.9 71.6 1.0
HD21 B:ASN142 4.2 107.7 1.0
OD1 B:ASN142 4.2 82.3 1.0
C24 B:XTM401 4.2 92.8 1.0
CG B:ASN142 4.3 83.3 1.0
H251 B:XTM401 4.5 112.7 1.0
H051 B:XTM401 5.0 71.7 1.0
C22 B:XTM401 5.0 86.9 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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