Chlorine in PDB 8e5c: Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States

Enzymatic activity of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States

All present enzymatic activity of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States, PDB code: 8e5c was solved by A.M.Shaqra, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.41 / 2.20
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 45.129, 63.693, 105.323, 90, 90, 90
R / Rfree (%) 19.6 / 25.4

Other elements in 8e5c:

The structure of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States also contains other interesting chemical elements:

Fluorine (F) 6 atoms
Sodium (Na) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States (pdb code 8e5c). 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 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States, PDB code: 8e5c:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8e5c

Go back to Chlorine Binding Sites List in 8e5c
Chlorine binding site 1 out of 4 in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States


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 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:32.1
occ:1.00
 CG A:ARG4 3.4 22.3 1.0
O A:HOH670 3.6 16.8 1.0
N A:LYS5 3.6 15.0 1.0
CB A:LYS5 3.8 13.4 1.0
NE A:ARG4 3.9 27.2 1.0
CD A:ARG4 4.0 16.9 1.0
CA A:LYS5 4.3 10.9 1.0
CB A:ARG4 4.5 15.5 1.0
CA A:ARG4 4.5 6.3 1.0
O A:LYS5 4.5 15.7 1.0
C A:ARG4 4.6 7.6 1.0
C1 A:DMS501 4.7 26.9 1.0
C A:LYS5 4.8 7.8 1.0

Chlorine binding site 2 out of 4 in 8e5c

Go back to Chlorine Binding Sites List in 8e5c
Chlorine binding site 2 out of 4 in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States


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 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl510

b:64.5
occ:1.00
 O A:HOH826 2.6 41.6 1.0
ND2 A:ASN142 3.1 36.7 1.0
O A:ASN142 3.4 8.1 1.0
C A:ASN142 3.6 13.0 1.0
N A:GLY143 3.6 18.1 1.0
CA A:GLY143 3.7 11.8 1.0
CG A:ASN142 3.9 20.4 1.0
CB A:ASN142 4.1 12.8 1.0
CA A:ASN142 4.5 18.9 1.0
O A:HOH713 4.6 24.0 1.0
OD1 A:ASN142 4.9 24.2 1.0

Chlorine binding site 3 out of 4 in 8e5c

Go back to Chlorine Binding Sites List in 8e5c
Chlorine binding site 3 out of 4 in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States


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 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl511

b:63.4
occ:1.00
 O A:HOH841 3.9 43.0 1.0
O A:HOH846 4.2 24.4 1.0

Chlorine binding site 4 out of 4 in 8e5c

Go back to Chlorine Binding Sites List in 8e5c
Chlorine binding site 4 out of 4 in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States


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 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl512

b:45.4
occ:0.50
 CD1 A:LEU220 4.0 8.8 1.0
O A:HOH733 4.1 31.4 1.0
CB A:ARG217 4.2 23.8 1.0
NA A:NA505 4.3 41.4 1.0
CD A:ARG217 4.3 39.9 1.0
CG1 A:VAL212 4.5 10.7 1.0
CG A:ARG217 4.8 43.8 1.0

Reference:

A.M.Shaqra, C.A.Schiffer. Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States To Be Published.
Page generated: Tue Jul 30 08:56:33 2024

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