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Chlorine 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:
| Fluorine | (F) | 6 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;
Chlorine binding site 1 out of 2 in 9cms
Go back to
Chlorine Binding Sites List in 9cms
Chlorine binding site 1 out
of 2 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 Chlorine with other atoms in the Cl 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:
|
Chlorine binding site 2 out of 2 in 9cms
Go back to
Chlorine Binding Sites List in 9cms
Chlorine binding site 2 out
of 2 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 Chlorine with other atoms in the Cl 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:
|
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 18:10:22 2024
ISSN: ISSN 0022-2623
PubMed: 39370853
DOI: 10.1021/ACS.JMEDCHEM.4C01781
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