Chlorine in PDB 8h3l: Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I 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 (T21I and E166V) in Complex with Inhibitor Enstrelvir, PDB code: 8h3l 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) 44.64 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.37, 107.525, 118.281, 90, 100.26, 90
R / Rfree (%) 20.6 / 23.1

Other elements in 8h3l:

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir also contains other interesting chemical elements:

Fluorine (F) 12 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir (pdb code 8h3l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir, PDB code: 8h3l:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8h3l

Go back to Chlorine Binding Sites List in 8h3l
Chlorine binding site 1 out of 4 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I 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 (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:40.9
occ:1.00
 CL2 A:7YY401 0.0 40.9 1.0
C22 A:7YY401 1.8 38.5 1.0
C21 A:7YY401 2.8 37.6 1.0
C13 A:7YY401 2.8 41.5 1.0
N12 A:7YY401 3.1 40.0 1.0
N10 A:7YY401 3.2 40.6 1.0
C11 A:7YY401 3.2 43.6 1.0
SG A:CYS145 3.7 36.2 1.0
CB A:CYS145 3.7 32.9 1.0
C34 A:7YY401 3.8 36.3 1.0
CD2 A:HIS41 3.8 39.0 1.0
CD2 A:LEU27 4.0 29.4 1.0
C08 A:7YY401 4.1 41.1 1.0
C20 A:7YY401 4.1 41.5 1.0
C14 A:7YY401 4.1 32.4 1.0
N24 A:7YY401 4.1 40.0 1.0
F33 A:7YY401 4.3 35.0 1.0
C32 A:7YY401 4.4 38.3 1.0
O09 A:7YY401 4.6 38.5 1.0
C15 A:7YY401 4.6 38.3 1.0
C26 A:7YY401 4.6 41.2 1.0
CB A:LEU27 4.7 28.4 1.0
CG A:HIS41 4.7 40.1 1.0
O A:HOH562 4.7 37.3 1.0
O A:THR26 4.7 41.5 1.0
C25 A:7YY401 4.8 41.8 1.0
N07 A:7YY401 4.8 41.8 1.0
C35 A:7YY401 4.8 40.2 1.0
NE2 A:HIS41 4.8 39.9 1.0
CB A:HIS41 4.9 32.6 1.0
CE A:MET49 4.9 58.5 1.0
CG A:LEU27 5.0 30.9 1.0
CG2 A:THR25 5.0 40.9 1.0

Chlorine binding site 2 out of 4 in 8h3l

Go back to Chlorine Binding Sites List in 8h3l
Chlorine binding site 2 out of 4 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I 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 (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:35.9
occ:1.00
 CL2 B:7YY401 0.0 35.9 1.0
C22 B:7YY401 1.8 35.4 1.0
C21 B:7YY401 2.7 38.6 1.0
C13 B:7YY401 2.8 35.5 1.0
N12 B:7YY401 3.1 36.2 1.0
N10 B:7YY401 3.2 34.3 1.0
C11 B:7YY401 3.3 34.4 1.0
SG B:CYS145 3.4 27.0 1.0
CB B:CYS145 3.6 26.0 1.0
CD2 B:HIS41 3.7 38.1 1.0
C34 B:7YY401 3.9 31.7 1.0
C20 B:7YY401 4.1 36.7 1.0
C14 B:7YY401 4.1 31.4 1.0
C08 B:7YY401 4.1 35.9 1.0
N24 B:7YY401 4.2 36.3 1.0
F33 B:7YY401 4.3 33.1 1.0
CD2 B:LEU27 4.4 32.5 1.0
C32 B:7YY401 4.4 32.7 1.0
O09 B:7YY401 4.6 28.9 1.0
CG B:HIS41 4.6 37.2 1.0
C15 B:7YY401 4.6 33.9 1.0
NE2 B:HIS41 4.7 40.6 1.0
CB B:LEU27 4.7 32.8 1.0
C26 B:7YY401 4.7 36.0 1.0
O B:HOH534 4.7 43.3 1.0
CB B:HIS41 4.8 34.5 1.0
N07 B:7YY401 4.9 40.2 1.0
C25 B:7YY401 4.9 38.9 1.0
C35 B:7YY401 4.9 33.6 1.0
O B:THR26 4.9 31.9 1.0

Chlorine binding site 3 out of 4 in 8h3l

Go back to Chlorine Binding Sites List in 8h3l
Chlorine binding site 3 out of 4 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I 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 3 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:37.3
occ:1.00
 CL2 C:7YY401 0.0 37.3 1.0
C22 C:7YY401 1.8 33.2 1.0
C21 C:7YY401 2.8 31.4 1.0
C13 C:7YY401 2.8 31.3 1.0
N12 C:7YY401 3.1 33.2 1.0
N10 C:7YY401 3.2 33.8 1.0
C11 C:7YY401 3.2 33.4 1.0
SG C:CYS145 3.5 31.6 1.0
CB C:CYS145 3.6 26.9 1.0
CD2 C:HIS41 3.8 32.0 1.0
C34 C:7YY401 3.9 35.4 1.0
C08 C:7YY401 4.0 37.7 1.0
C20 C:7YY401 4.1 30.2 1.0
C14 C:7YY401 4.1 26.4 1.0
N24 C:7YY401 4.1 37.0 1.0
F33 C:7YY401 4.3 28.6 1.0
CD2 C:LEU27 4.4 28.7 1.0
C32 C:7YY401 4.4 33.8 1.0
O09 C:7YY401 4.5 36.7 1.0
C15 C:7YY401 4.6 30.7 1.0
CG C:HIS41 4.6 35.4 1.0
CB C:LEU27 4.7 28.0 1.0
C26 C:7YY401 4.7 34.5 1.0
CB C:HIS41 4.8 26.4 1.0
NE2 C:HIS41 4.8 37.4 1.0
O C:THR26 4.8 33.9 1.0
N07 C:7YY401 4.8 33.5 1.0
C25 C:7YY401 4.8 32.1 1.0
C35 C:7YY401 4.9 32.9 1.0
O C:HOH548 5.0 39.5 1.0

Chlorine binding site 4 out of 4 in 8h3l

Go back to Chlorine Binding Sites List in 8h3l
Chlorine binding site 4 out of 4 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I 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 4 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:37.6
occ:1.00
 CL2 D:7YY401 0.0 37.6 1.0
C22 D:7YY401 1.8 32.9 1.0
C21 D:7YY401 2.7 36.0 1.0
C13 D:7YY401 2.8 34.2 1.0
N12 D:7YY401 3.1 37.4 1.0
N10 D:7YY401 3.2 36.1 1.0
C11 D:7YY401 3.3 32.8 1.0
SG D:CYS145 3.5 33.3 1.0
CB D:CYS145 3.6 23.0 1.0
CD2 D:HIS41 3.8 31.5 1.0
C34 D:7YY401 3.9 30.1 1.0
CD2 D:LEU27 3.9 31.8 1.0
C20 D:7YY401 4.1 37.4 1.0
C14 D:7YY401 4.1 30.1 1.0
C08 D:7YY401 4.1 31.0 1.0
F33 D:7YY401 4.2 29.9 1.0
N24 D:7YY401 4.2 38.6 1.0
C32 D:7YY401 4.4 31.6 1.0
C15 D:7YY401 4.6 35.9 1.0
O09 D:7YY401 4.6 31.8 1.0
CB D:LEU27 4.6 29.4 1.0
CG D:HIS41 4.6 34.1 1.0
C26 D:7YY401 4.7 30.0 1.0
CG D:LEU27 4.8 35.6 1.0
NE2 D:HIS41 4.8 38.4 1.0
O D:THR26 4.8 31.8 1.0
O D:HOH545 4.8 35.7 1.0
CB D:HIS41 4.8 30.8 1.0
N07 D:7YY401 4.9 39.9 1.0
C25 D:7YY401 4.9 40.4 1.0
C35 D:7YY401 4.9 38.4 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 10:13:28 2024

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