Chlorine in PDB 8hef: The Crystal Structure of Deuterated S-217622 (Ensitrelvir) Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2

Enzymatic activity of The Crystal Structure of Deuterated S-217622 (Ensitrelvir) Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2

All present enzymatic activity of The Crystal Structure of Deuterated S-217622 (Ensitrelvir) Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2:
3.4.22.69;

Protein crystallography data

The structure of The Crystal Structure of Deuterated S-217622 (Ensitrelvir) Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2, PDB code: 8hef was solved by M.Yan, H.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.27 / 1.51
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.8, 99.06, 59.67, 90, 108.8, 90
R / Rfree (%) 13.3 / 17

Other elements in 8hef:

The structure of The Crystal Structure of Deuterated S-217622 (Ensitrelvir) Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Crystal Structure of Deuterated S-217622 (Ensitrelvir) Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 (pdb code 8hef). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Crystal Structure of Deuterated S-217622 (Ensitrelvir) Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2, PDB code: 8hef:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8hef

Go back to Chlorine Binding Sites List in 8hef
Chlorine binding site 1 out of 2 in the The Crystal Structure of Deuterated S-217622 (Ensitrelvir) Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Deuterated S-217622 (Ensitrelvir) Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:15.5
occ:1.00
 CL2 A:7YY401 0.0 15.5 1.0
C22 A:7YY401 1.8 16.1 1.0
C21 A:7YY401 2.7 16.7 1.0
C13 A:7YY401 2.8 16.1 1.0
N12 A:7YY401 3.1 14.2 1.0
N10 A:7YY401 3.2 16.0 1.0
C11 A:7YY401 3.3 15.3 1.0
SG A:CYS145 3.4 12.6 1.0
CB A:CYS145 3.5 11.2 1.0
CD2 A:HIS41 3.8 15.1 1.0
C34 A:7YY401 4.0 14.7 1.0
C20 A:7YY401 4.0 17.2 1.0
CD2 A:LEU27 4.0 15.3 1.0
C14 A:7YY401 4.0 16.9 1.0
C08 A:7YY401 4.1 16.2 1.0
N24 A:7YY401 4.2 14.6 1.0
F33 A:7YY401 4.4 14.0 1.0
C15 A:7YY401 4.5 18.3 1.0
CB A:LEU27 4.5 15.0 1.0
C32 A:7YY401 4.6 15.8 1.0
O09 A:7YY401 4.6 15.7 1.0
CG A:HIS41 4.6 15.2 1.0
CB A:HIS41 4.7 15.1 1.0
O A:HOH646 4.7 23.2 1.0
CG A:LEU27 4.7 14.2 1.0
O A:THR26 4.7 17.4 1.0
C26 A:7YY401 4.8 15.1 1.0
N07 A:7YY401 4.8 14.1 1.0
O A:HOH606 4.8 18.4 1.0
NE2 A:HIS41 4.8 16.9 1.0
C35 A:7YY401 4.9 14.7 1.0
C25 A:7YY401 4.9 15.2 1.0

Chlorine binding site 2 out of 2 in 8hef

Go back to Chlorine Binding Sites List in 8hef
Chlorine binding site 2 out of 2 in the The Crystal Structure of Deuterated S-217622 (Ensitrelvir) Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Deuterated S-217622 (Ensitrelvir) Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:14.3
occ:1.00
 CL2 B:7YY401 0.0 14.3 1.0
C22 B:7YY401 1.7 14.0 1.0
C21 B:7YY401 2.7 13.8 1.0
C13 B:7YY401 2.7 14.4 1.0
N12 B:7YY401 3.1 14.2 1.0
N10 B:7YY401 3.3 14.4 1.0
C11 B:7YY401 3.3 14.7 1.0
SG B:CYS145 3.4 12.2 1.0
CB B:CYS145 3.5 10.9 1.0
CD2 B:HIS41 3.8 13.9 1.0
C34 B:7YY401 3.9 14.0 1.0
C20 B:7YY401 4.0 15.3 1.0
CD2 B:LEU27 4.0 12.8 1.0
C14 B:7YY401 4.0 16.7 1.0
C08 B:7YY401 4.1 14.6 1.0
N24 B:7YY401 4.2 15.2 1.0
F33 B:7YY401 4.3 15.1 1.0
CB B:LEU27 4.5 11.4 1.0
C15 B:7YY401 4.5 15.9 1.0
C32 B:7YY401 4.5 14.6 1.0
CG B:HIS41 4.6 13.2 1.0
O09 B:7YY401 4.6 14.7 1.0
CG B:LEU27 4.7 12.0 1.0
CB B:HIS41 4.7 13.2 1.0
C26 B:7YY401 4.7 15.6 1.0
O B:THR26 4.7 13.8 1.0
O B:HOH702 4.7 22.6 1.0
NE2 B:HIS41 4.8 14.3 1.0
O B:HOH798 4.8 17.4 1.0
N07 B:7YY401 4.9 14.0 1.0
C25 B:7YY401 4.9 14.7 1.0
C35 B:7YY401 5.0 14.8 1.0

Reference:

Y.Yang, L.Cao, M.Yan, J.Zhou, S.Yang, T.Xu, S.Huang, K.Li, Q.Zhou, G.Li, Y.Zhu, F.Cong, H.Zhang, D.Guo, Y.Li, X.Zhang. Synthesis of Deuterated S-217622 (Ensitrelvir) with Antiviral Activity Against Coronaviruses Including Sars-Cov-2. Antiviral Res. V. 213 05586 2023.
ISSN: ISSN 0166-3542
PubMed: 36997073
DOI: 10.1016/J.ANTIVIRAL.2023.105586
Page generated: Tue Jul 30 10:20:18 2024

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