Chlorine in PDB 9cmu: Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (L50F, E166V) in Complex with Ensitrelvir (Esv)

Enzymatic activity of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (L50F, 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 (L50F, E166V) in Complex with Ensitrelvir (Esv):
3.4.22.69;

Protein crystallography data

The structure of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (L50F, E166V) in Complex with Ensitrelvir (Esv), PDB code: 9cmu 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) 28.35 / 2.00
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 52.039, 83.007, 90.866, 90, 95.29, 90
R / Rfree (%) 15.9 / 20.2

Other elements in 9cmu:

The structure of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (L50F, E166V) in Complex with Ensitrelvir (Esv) also contains other interesting chemical elements:

Fluorine (F) 3 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 (L50F, E166V) in Complex with Ensitrelvir (Esv) (pdb code 9cmu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (L50F, E166V) in Complex with Ensitrelvir (Esv), PDB code: 9cmu:

Chlorine binding site 1 out of 1 in 9cmu

Go back to Chlorine Binding Sites List in 9cmu
Chlorine binding site 1 out of 1 in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Drug Resistant Mutant (L50F, E166V) in Complex with Ensitrelvir (Esv)


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 (L50F, E166V) in Complex with Ensitrelvir (Esv) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:38.9
occ:1.00
 CL2 A:7YY401 0.0 38.9 1.0
C22 A:7YY401 1.8 37.5 1.0
C21 A:7YY401 2.7 40.6 1.0
C13 A:7YY401 2.8 34.6 1.0
N12 A:7YY401 3.0 36.4 1.0
C11 A:7YY401 3.2 35.4 1.0
N10 A:7YY401 3.3 39.2 1.0
SG A:CYS145 3.4 33.9 1.0
CB A:CYS145 3.5 25.5 1.0
C34 A:7YY401 3.8 31.2 1.0
CD2 A:LEU27 3.9 35.0 1.0
CD2 A:HIS41 3.9 31.2 1.0
C20 A:7YY401 4.0 43.5 1.0
C14 A:7YY401 4.1 38.6 1.0
C08 A:7YY401 4.2 36.9 1.0
N24 A:7YY401 4.2 37.2 1.0
F33 A:7YY401 4.3 37.8 1.0
C32 A:7YY401 4.4 30.9 1.0
C15 A:7YY401 4.5 42.5 1.0
CB A:LEU27 4.6 30.7 1.0
O A:HOH532 4.7 41.5 1.0
C26 A:7YY401 4.7 29.9 1.0
O09 A:7YY401 4.7 39.3 1.0
CG A:LEU27 4.7 36.5 1.0
CG A:HIS41 4.7 36.1 1.0
O A:HOH505 4.7 46.3 1.0
CB A:HIS41 4.8 29.1 1.0
O A:THR26 4.8 34.6 1.0
N07 A:7YY401 4.8 37.9 1.0
C25 A:7YY401 4.9 35.0 1.0
C35 A:7YY401 4.9 31.5 1.0
NE2 A:HIS41 5.0 37.3 1.0

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 18:10:27 2024

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