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;

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;

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

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:
probe atom residue distance (Å) B Occ
A:Cl401

b:19.4
occ:1.00
 CL2 A:7YY401 0.0 19.4 1.0
C22 A:7YY401 1.8 20.9 1.0
C21 A:7YY401 2.7 19.8 1.0
C13 A:7YY401 2.8 22.3 1.0
N12 A:7YY401 3.0 23.4 1.0
C11 A:7YY401 3.2 22.1 1.0
N10 A:7YY401 3.2 19.8 1.0
SG A:CYS145 3.5 17.2 1.0
CB A:CYS145 3.6 16.6 1.0
O A:HOH604 3.6 29.3 1.0
CD2 A:HIS41 3.9 22.2 1.0
C34 A:7YY401 3.9 18.0 1.0
CD2 A:LEU27 4.0 16.1 1.0
C20 A:7YY401 4.0 25.9 1.0
C14 A:7YY401 4.1 19.2 1.0
C08 A:7YY401 4.1 20.5 1.0
N24 A:7YY401 4.2 19.9 1.0
F33 A:7YY401 4.4 19.4 1.0
C32 A:7YY401 4.5 18.4 1.0
C15 A:7YY401 4.5 24.8 1.0
CB A:LEU27 4.6 17.8 1.0
O09 A:7YY401 4.6 20.5 1.0
CG A:HIS41 4.7 18.3 1.0
C26 A:7YY401 4.7 17.7 1.0
CG A:LEU27 4.8 19.4 1.0
O A:HOH544 4.8 21.4 1.0
O A:THR26 4.8 18.1 1.0
N07 A:7YY401 4.8 18.2 1.0
CB A:HIS41 4.8 17.9 1.0
O A:HOH563 4.8 29.4 1.0
C25 A:7YY401 4.9 20.0 1.0
NE2 A:HIS41 4.9 21.8 1.0
C35 A:7YY401 4.9 19.0 1.0

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

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:
probe atom residue distance (Å) B Occ
B:Cl401

b:19.9
occ:1.00
 CL2 B:7YY401 0.0 19.9 1.0
C22 B:7YY401 1.8 18.1 1.0
C21 B:7YY401 2.7 19.8 1.0
C13 B:7YY401 2.8 24.8 1.0
N12 B:7YY401 3.0 23.4 1.0
C11 B:7YY401 3.2 20.3 1.0
N10 B:7YY401 3.2 19.9 1.0
SG B:CYS145 3.4 18.1 1.0
CB B:CYS145 3.5 16.2 1.0
CD2 B:HIS41 3.8 20.3 1.0
C34 B:7YY401 3.9 16.6 1.0
O B:HOH614 3.9 29.8 1.0
CD2 B:LEU27 3.9 15.8 1.0
C20 B:7YY401 4.0 23.8 1.0
C14 B:7YY401 4.1 20.5 1.0
N24 B:7YY401 4.1 21.6 1.0
C08 B:7YY401 4.1 20.9 1.0
O B:HOH507 4.4 22.8 0.5
F33 B:7YY401 4.4 22.1 1.0
C32 B:7YY401 4.5 22.2 1.0
C15 B:7YY401 4.5 25.3 1.0
CB B:LEU27 4.6 14.6 1.0
CG B:HIS41 4.7 20.9 1.0
O09 B:7YY401 4.7 21.4 1.0
C26 B:7YY401 4.7 17.0 1.0
O B:THR26 4.7 20.1 1.0
CG B:LEU27 4.7 17.6 1.0
NE2 B:HIS41 4.8 24.4 1.0
N07 B:7YY401 4.8 21.0 1.0
C25 B:7YY401 4.8 18.9 1.0
CB B:HIS41 4.8 18.8 1.0
C35 B:7YY401 4.9 19.6 1.0
O B:HOH555 4.9 25.1 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 18:10:22 2024

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