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Chlorine in PDB 6wtt: Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376

Enzymatic activity of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376

All present enzymatic activity of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376:
3.4.22.69;

Protein crystallography data

The structure of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376, PDB code: 6wtt was solved by M.Sacco, C.Ma, Y.Chen, J.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.56 / 2.15
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 101.824, 101.824, 160.012, 90.00, 90.00, 120.00
R / Rfree (%) 21.5 / 30

Other elements in 6wtt:

The structure of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 (pdb code 6wtt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376, PDB code: 6wtt:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 6wtt

Go back to Chlorine Binding Sites List in 6wtt
Chlorine binding site 1 out of 5 in the Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:97.6
occ:1.00
 CD1 A:PHE8 4.0 51.6 1.0
CD A:PRO9 4.1 54.6 1.0
CG2 A:ILE152 4.2 60.9 1.0
CB A:ILE152 4.4 61.1 1.0
CE1 A:PHE8 4.4 52.8 1.0
CG A:PRO9 4.5 58.4 1.0
O A:TYR154 5.0 1.0 1.0
O A:ILE152 5.0 73.8 1.0

Chlorine binding site 2 out of 5 in 6wtt

Go back to Chlorine Binding Sites List in 6wtt
Chlorine binding site 2 out of 5 in the Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:90.4
occ:1.00
 N A:GLN127 3.2 54.6 1.0
CA A:TYR126 3.5 54.8 1.0
CB A:TYR126 3.8 57.1 1.0
O A:LYS5 3.8 65.9 1.0
C A:TYR126 3.8 57.1 1.0
CB A:GLN127 3.9 59.8 1.0
CB A:LYS5 4.1 57.4 1.0
CA A:GLN127 4.2 56.3 1.0
CG A:LYS5 4.2 64.4 1.0
C A:LYS5 4.2 56.4 1.0
N A:ALA7 4.5 48.9 1.0
CB A:ALA7 4.7 49.0 1.0
N A:MET6 4.7 53.9 1.0
O A:VAL125 4.7 55.2 1.0
O A:GLN127 4.7 57.8 1.0
N A:TYR126 4.7 54.6 1.0
CA A:LYS5 4.9 56.8 1.0
C A:MET6 4.9 58.4 1.0
CA A:MET6 4.9 58.4 1.0

Chlorine binding site 3 out of 5 in 6wtt

Go back to Chlorine Binding Sites List in 6wtt
Chlorine binding site 3 out of 5 in the Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:87.3
occ:1.00
 N A:PHE103 3.5 62.9 1.0
CA A:LYS102 4.1 68.3 1.0
CG A:PHE103 4.2 62.7 1.0
CB A:PHE103 4.2 62.1 1.0
C A:LYS102 4.2 69.8 1.0
CD2 A:PHE103 4.4 60.2 1.0
CA A:PHE103 4.5 57.0 1.0
CE1 A:TYR101 4.6 72.5 1.0
CD1 A:PHE103 4.6 62.3 1.0
O A:TYR101 4.8 79.2 1.0
O A:PHE103 4.9 65.5 1.0
CD1 A:TYR101 4.9 72.8 1.0
CB A:LYS102 4.9 78.8 1.0

Chlorine binding site 4 out of 5 in 6wtt

Go back to Chlorine Binding Sites List in 6wtt
Chlorine binding site 4 out of 5 in the Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:93.2
occ:1.00
 CG B:LEU67 3.3 80.7 1.0
CD1 B:LEU67 3.5 88.9 1.0
CD2 B:LEU67 3.7 80.7 1.0
O B:ASN65 3.9 78.5 1.0
N B:GLY23 4.3 79.0 1.0
O B:HOH534 4.5 79.7 1.0
C B:ASN65 4.5 73.4 1.0
O B:THR21 4.5 77.0 1.0
CB B:LEU67 4.6 71.9 1.0
O B:GLY23 4.6 74.4 1.0
N B:LEU67 4.7 70.9 1.0
O B:HIS64 4.7 62.3 1.0
CA B:GLY23 4.8 71.8 1.0
CG2 B:THR21 4.8 65.8 1.0
CA B:CYS22 4.9 70.2 1.0
C B:THR21 4.9 75.3 1.0

Chlorine binding site 5 out of 5 in 6wtt

Go back to Chlorine Binding Sites List in 6wtt
Chlorine binding site 5 out of 5 in the Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl402

b:89.3
occ:1.00
 CG C:PRO184 3.8 55.4 1.0
CB C:PRO184 4.0 50.7 1.0
O C:ALA193 4.2 65.5 1.0
O C:PRO184 4.5 57.4 1.0

Reference:

C.Ma, M.Sacco, B.Hurst, Y.Hu, T.Szeto, X.Zhang, B.Tarbet, Y.Chen, J.Wang. Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 To Be Published.
Page generated: Mon Jul 29 16:53:47 2024

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