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Chlorine in PDB 8wts: Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor

Enzymatic activity of Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor

All present enzymatic activity of Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor:
3.4.22.69;

Protein crystallography data

The structure of Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor, PDB code: 8wts was solved by J.Peng, D.Sun, X.Ding, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.31 / 1.56
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 98.46, 80.98, 51.34, 90, 115.69, 90
R / Rfree (%) 17.9 / 20.7

Other elements in 8wts:

The structure of Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor (pdb code 8wts). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor, PDB code: 8wts:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 8wts

Go back to Chlorine Binding Sites List in 8wts
Chlorine binding site 1 out of 5 in the Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:44.4
occ:1.00
 CL2 A:XDQ401 0.0 44.4 1.0
C25 A:XDQ401 1.7 36.5 1.0
F26 A:XDQ401 2.4 40.5 1.0
O24 A:XDQ401 2.5 27.5 1.0
F27 A:XDQ401 2.6 27.2 1.0
C22 A:XDQ401 3.0 24.6 1.0
C31 A:XDQ401 3.3 36.3 1.0
C23 A:XDQ401 3.4 21.5 1.0
C32 A:XDQ401 3.6 38.9 1.0
C A:ARG188 3.7 30.7 1.0
CA A:ARG188 3.8 28.2 1.0
N A:GLN189 3.9 28.5 1.0
C21 A:XDQ401 3.9 26.1 1.0
CE A:MET165 3.9 30.1 0.5
CE A:MET49 4.1 76.4 1.0
N A:ARG188 4.2 23.7 1.0
O A:ARG188 4.2 28.6 1.0
CG A:MET49 4.3 74.5 1.0
O33 A:XDQ401 4.4 40.1 1.0
C19 A:XDQ401 4.5 18.5 1.0
C A:ASP187 4.5 23.5 1.0
SD A:MET49 4.6 78.5 1.0
O A:ASP187 4.6 23.9 1.0
CA A:GLN189 4.7 32.8 1.0
O A:MET49 4.8 41.6 1.0
C29 A:XDQ401 4.8 29.6 1.0
CE A:MET165 4.8 25.1 0.5
SD A:MET165 4.8 34.0 0.5
CB A:GLN189 4.9 32.8 1.0
C20 A:XDQ401 4.9 26.1 1.0

Chlorine binding site 2 out of 5 in 8wts

Go back to Chlorine Binding Sites List in 8wts
Chlorine binding site 2 out of 5 in the Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:34.7
occ:1.00
 N A:LYS5 3.2 19.6 1.0
CD A:ARG4 3.4 26.4 1.0
NH1 A:ARG4 3.4 28.0 1.0
CB A:LYS5 3.7 28.0 1.0
CA A:ARG4 3.9 20.6 1.0
CA A:LYS5 4.0 21.9 1.0
C A:ARG4 4.1 17.6 1.0
CG A:LYS5 4.1 36.1 1.0
O A:HOH575 4.1 34.8 1.0
CB A:ARG4 4.2 21.8 1.0
CZ A:ARG4 4.3 27.8 1.0
NE A:ARG4 4.4 26.3 1.0
CG A:ARG4 4.4 21.4 1.0
O A:LYS5 4.5 27.0 1.0
C A:LYS5 4.8 23.4 1.0

Chlorine binding site 3 out of 5 in 8wts

Go back to Chlorine Binding Sites List in 8wts
Chlorine binding site 3 out of 5 in the Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:44.6
occ:1.00
 O A:HOH560 2.8 26.7 1.0
N A:LEU287 2.9 20.6 1.0
O A:HOH743 3.3 47.9 1.0
CB A:LEU286 3.4 24.2 0.5
CB A:LEU287 3.6 21.1 1.0
CG A:LEU287 3.7 22.8 1.0
CA A:LEU286 3.7 22.3 0.5
CA A:LEU286 3.7 22.9 0.5
C A:LEU286 3.8 20.1 1.0
CA A:LEU287 3.8 20.4 1.0
CD2 A:LEU286 3.9 26.3 0.5
CB A:LEU286 4.0 24.3 0.5
CD1 A:LEU287 4.0 25.9 1.0
O A:HOH533 4.2 40.2 1.0
O A:LEU287 4.2 26.5 1.0
O A:HOH517 4.4 43.1 1.0
CG A:LEU286 4.5 24.5 0.5
C A:LEU287 4.5 19.6 1.0
CG A:LEU286 4.6 26.3 0.5
OH A:TYR239 4.8 22.7 1.0
CD2 A:LEU286 4.9 25.8 0.5
O A:LEU286 5.0 20.4 1.0

Chlorine binding site 4 out of 5 in 8wts

Go back to Chlorine Binding Sites List in 8wts
Chlorine binding site 4 out of 5 in the Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:76.6
occ:1.00
 N A:GLN74 3.1 50.1 1.0
CB A:GLN74 3.2 56.5 1.0
CA A:GLN74 3.7 47.4 1.0
C A:VAL73 4.1 51.5 1.0
O A:GLN74 4.1 51.0 1.0
OE1 A:GLN74 4.3 76.5 1.0
CA A:VAL73 4.3 49.3 1.0
O A:ASN72 4.4 73.2 1.0
C A:GLN74 4.4 48.8 1.0
CG A:GLN74 4.6 63.6 1.0
CD A:GLN74 4.9 67.5 1.0
CG1 A:VAL73 5.0 50.9 1.0

Chlorine binding site 5 out of 5 in 8wts

Go back to Chlorine Binding Sites List in 8wts
Chlorine binding site 5 out of 5 in the Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:36.5
occ:1.00
 OG1 A:THR169 2.8 26.3 1.0
N A:ALA194 3.2 23.5 1.0
N A:THR169 3.3 25.0 1.0
O A:HOH531 3.3 36.4 1.0
CD A:PRO168 3.5 24.3 1.0
CG2 A:THR169 3.6 27.8 1.0
CB A:LEU167 3.6 22.2 1.0
N A:PRO168 3.6 25.9 1.0
CB A:THR169 3.6 26.7 1.0
CA A:ALA193 3.7 26.1 1.0
CB A:ALA194 3.7 23.3 1.0
CB A:ALA193 3.9 30.4 1.0
C A:ALA193 3.9 22.4 1.0
CA A:THR169 4.1 27.3 1.0
C A:LEU167 4.1 22.4 1.0
CA A:ALA194 4.1 22.4 1.0
C A:PRO168 4.1 27.3 1.0
CA A:PRO168 4.2 26.9 1.0
CB A:PRO168 4.2 28.2 1.0
CG A:PRO168 4.3 28.9 1.0
CA A:LEU167 4.4 21.3 1.0
CG A:LEU167 4.6 22.2 1.0
CD1 A:LEU167 4.6 21.7 1.0
O A:HOH537 4.7 30.3 1.0
O A:ALA194 4.8 22.9 1.0
CG2 A:VAL171 4.8 16.9 1.0
O A:LEU167 4.8 23.0 1.0
O A:GLN192 4.9 23.5 1.0
CD2 A:LEU167 5.0 25.4 1.0
C A:ALA194 5.0 27.5 1.0

Reference:

J.Peng, D.Sun, X.Ding. Sars-Cov-2 3CLPRO Bound to Covalent Inhibitor To Be Published.
Page generated: Sun Jul 13 15:36:32 2025

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