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Fluorine in PDB 9cms: Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv)
Enzymatic activity of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv)
All present enzymatic activity of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv):
3.4.22.69;
3.4.22.69;
Protein crystallography data
The structure of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv), PDB code: 9cms
was solved by
A.Kovalevsky,
L.Coates,
O.Gerlits,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 28.90 / 2.00 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 56.195, 101.26, 59.374, 90, 107.74, 90 |
| R / Rfree (%) | 15.6 / 19.5 |
Other elements in 9cms:
The structure of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv) also contains other interesting chemical elements:
| Chlorine | (Cl) | 2 atoms |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv)
(pdb code 9cms). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv), PDB code: 9cms:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;
In total 6 binding sites of Fluorine where determined in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv), PDB code: 9cms:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;
Fluorine binding site 1 out of 6 in 9cms
Go back to
Fluorine Binding Sites List in 9cms
Fluorine binding site 1 out
of 6 in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv) within 5.0Å range:
|
Fluorine binding site 2 out of 6 in 9cms
Go back to
Fluorine Binding Sites List in 9cms
Fluorine binding site 2 out
of 6 in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv) within 5.0Å range:
|
Fluorine binding site 3 out of 6 in 9cms
Go back to
Fluorine Binding Sites List in 9cms
Fluorine binding site 3 out
of 6 in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv) within 5.0Å range:
|
Fluorine binding site 4 out of 6 in 9cms
Go back to
Fluorine Binding Sites List in 9cms
Fluorine binding site 4 out
of 6 in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv) within 5.0Å range:
|
Fluorine binding site 5 out of 6 in 9cms
Go back to
Fluorine Binding Sites List in 9cms
Fluorine binding site 5 out
of 6 in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv) within 5.0Å range:
|
Fluorine binding site 6 out of 6 in 9cms
Go back to
Fluorine Binding Sites List in 9cms
Fluorine binding site 6 out
of 6 in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (E166V) in Complex with Ensitrelvir (Esv) within 5.0Å range:
|
Reference:
A.Kovalevsky,
A.Aniana,
R.Ghirlando,
L.Coates,
V.N.Drago,
L.Wear,
O.Gerlits,
N.T.Nashed,
J.M.Louis.
Effects of Sars-Cov-2 Main Protease Mutations at Positions L50, E166, and L167 Rendering Resistance to Covalent and Noncovalent Inhibitors. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 39370853
DOI: 10.1021/ACS.JMEDCHEM.4C01781
Page generated: Thu Oct 31 20:07:50 2024
ISSN: ISSN 0022-2623
PubMed: 39370853
DOI: 10.1021/ACS.JMEDCHEM.4C01781
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