Chlorine in PDB 8h3k: Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir, PDB code: 8h3k was solved by H.Wang, M.Lin, Y.Duan, X.Zhang, H.Zhou, Q.Bian, X.Liu, Z.Rao, H.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.83 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.543, 98.875, 58.991, 90, 108, 90
R / Rfree (%) 16.8 / 20.1

Other elements in 8h3k:

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir (pdb code 8h3k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir, PDB code: 8h3k:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8h3k

Go back to Chlorine Binding Sites List in 8h3k
Chlorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:24.5
occ:1.00
 CL2 A:7YY401 0.0 24.5 1.0
C22 A:7YY401 1.8 26.5 1.0
C21 A:7YY401 2.7 22.9 1.0
C13 A:7YY401 2.8 23.4 1.0
N12 A:7YY401 3.1 22.3 1.0
N10 A:7YY401 3.2 24.6 1.0
C11 A:7YY401 3.3 23.4 1.0
SG A:CYS145 3.4 22.8 1.0
CB A:CYS145 3.5 19.6 1.0
CD2 A:LEU27 3.7 21.4 1.0
CD2 A:HIS41 3.8 25.4 1.0
C34 A:7YY401 3.9 25.5 1.0
C20 A:7YY401 4.0 27.5 1.0
C14 A:7YY401 4.0 27.0 1.0
C08 A:7YY401 4.1 22.6 1.0
N24 A:7YY401 4.2 26.2 1.0
F33 A:7YY401 4.4 23.5 1.0
CB A:LEU27 4.5 21.8 1.0
C32 A:7YY401 4.5 23.2 1.0
C15 A:7YY401 4.5 28.3 1.0
CG A:HIS41 4.6 22.5 1.0
CG A:LEU27 4.6 22.4 1.0
CB A:HIS41 4.7 19.9 1.0
O09 A:7YY401 4.7 25.0 1.0
C26 A:7YY401 4.7 26.5 1.0
O A:HOH642 4.7 31.7 0.9
O A:THR26 4.8 24.3 1.0
N07 A:7YY401 4.9 22.8 1.0
C25 A:7YY401 4.9 27.9 1.0
NE2 A:HIS41 4.9 27.6 1.0
C35 A:7YY401 4.9 24.1 1.0
O A:HOH604 4.9 27.9 1.0

Chlorine binding site 2 out of 2 in 8h3k

Go back to Chlorine Binding Sites List in 8h3k
Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:26.9
occ:1.00
 CL2 B:7YY401 0.0 26.9 1.0
C22 B:7YY401 1.8 29.2 1.0
C21 B:7YY401 2.7 25.5 1.0
C13 B:7YY401 2.8 24.8 1.0
N12 B:7YY401 3.2 29.5 1.0
N10 B:7YY401 3.3 26.2 1.0
C11 B:7YY401 3.4 24.9 1.0
SG B:CYS145 3.4 23.9 1.0
CB B:CYS145 3.5 24.8 1.0
CD2 B:HIS41 3.6 31.1 1.0
C34 B:7YY401 3.9 31.2 1.0
CD2 B:LEU27 4.0 22.6 1.0
C20 B:7YY401 4.1 29.1 1.0
C14 B:7YY401 4.1 28.8 1.0
C08 B:7YY401 4.1 24.7 1.0
N24 B:7YY401 4.3 31.5 1.0
F33 B:7YY401 4.3 27.1 1.0
C32 B:7YY401 4.4 29.6 1.0
CG B:HIS41 4.5 28.3 1.0
CB B:LEU27 4.5 21.4 1.0
C15 B:7YY401 4.6 29.6 1.0
CB B:HIS41 4.6 25.8 1.0
NE2 B:HIS41 4.7 30.9 1.0
O09 B:7YY401 4.7 27.7 1.0
O B:HOH630 4.7 32.2 1.0
CG B:LEU27 4.8 23.5 1.0
C26 B:7YY401 4.8 24.9 1.0
N07 B:7YY401 4.9 27.3 1.0
O B:THR26 4.9 26.6 1.0
O B:HOH591 4.9 28.7 1.0
C35 B:7YY401 4.9 27.9 1.0
C25 B:7YY401 5.0 23.8 1.0

Reference:

Y.Duan, H.Zhou, X.Liu, S.Iketani, M.Lin, X.Zhang, Q.Bian, H.Wang, H.Sun, S.J.Hong, B.Culbertson, H.Mohri, M.I.Luck, Y.Zhu, X.Liu, Y.Lu, X.Yang, K.Yang, Y.Sabo, A.Chavez, S.P.Goff, Z.Rao, D.D.Ho, H.Yang. Molecular Mechanisms of Sars-Cov-2 Resistance to Nirmatrelvir. Nature 2023.
ISSN: ESSN 1476-4687
PubMed: 37696289
DOI: 10.1038/S41586-023-06609-0
Page generated: Tue Jul 30 10:12:59 2024

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