Chlorine in PDB 8e6a: Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor

Enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor, PDB code: 8e6a was solved by S.Lovell, L.Liu, K.P.Battaile, C.S.Dampalla, W.C.Groutas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.40 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.216, 54.33, 114.74, 90, 100.93, 90
R / Rfree (%) 20.2 / 27.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor (pdb code 8e6a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor, PDB code: 8e6a:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 8e6a

Go back to Chlorine Binding Sites List in 8e6a
Chlorine binding site 1 out of 5 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor


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 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:48.5
occ:1.00
 N B:ALA285 3.4 38.8 1.0
OG A:SER284 3.4 43.8 1.0
N A:ALA285 3.5 30.9 1.0
OG B:SER284 3.5 50.4 1.0
N B:LEU286 4.0 39.2 1.0
N A:LEU286 4.0 38.8 1.0
CB B:ALA285 4.0 40.4 1.0
CA B:ALA285 4.1 39.6 1.0
CA A:SER284 4.1 31.4 1.0
CA B:SER284 4.2 35.4 1.0
C B:SER284 4.3 38.6 1.0
CA A:ALA285 4.3 38.5 1.0
C A:SER284 4.3 34.0 1.0
CB A:ALA285 4.3 40.4 1.0
CB A:SER284 4.3 38.5 1.0
CG B:LEU286 4.4 43.4 1.0
CB B:SER284 4.4 44.3 1.0
C B:ALA285 4.4 33.1 1.0
C A:ALA285 4.5 39.9 1.0
CB A:LEU286 4.5 37.9 1.0
CG A:LEU286 4.6 54.1 1.0
CD1 B:LEU286 4.6 36.6 1.0
CB B:LEU286 4.6 30.8 1.0
CD1 A:LEU286 4.7 50.1 1.0
CA A:LEU286 4.9 34.8 1.0
CA B:LEU286 4.9 41.4 1.0

Chlorine binding site 2 out of 5 in 8e6a

Go back to Chlorine Binding Sites List in 8e6a
Chlorine binding site 2 out of 5 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor


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 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:65.5
occ:0.50
 CL01 A:WIX402 0.0 65.5 0.5
CL01 A:WJ0403 0.5 66.6 0.5
C02 A:WJ0403 1.8 45.8 0.5
C02 A:WIX402 1.8 45.2 0.5
C33 A:WJ0403 2.6 43.7 0.5
C33 A:WIX402 2.7 43.6 0.5
C03 A:WIX402 2.8 45.1 0.5
C03 A:WJ0403 2.8 45.4 0.5
O A:THR190 2.9 39.5 1.0
NE2 A:GLN192 3.5 26.4 1.0
CE A:MET165 3.6 41.8 1.0
O A:ARG188 3.9 34.4 1.0
C32 A:WJ0403 3.9 42.1 0.5
C A:THR190 4.0 50.2 1.0
C32 A:WIX402 4.0 42.2 0.5
C04 A:WIX402 4.1 43.7 0.5
C04 A:WJ0403 4.1 43.7 0.5
N A:THR190 4.2 41.4 1.0
CB A:GLN192 4.2 38.7 1.0
CG A:GLN192 4.3 35.3 1.0
CD A:GLN192 4.3 31.7 1.0
CD2 A:LEU167 4.4 39.5 1.0
CA A:GLN189 4.4 39.3 1.0
N A:GLN192 4.5 36.5 1.0
C31 A:WJ0403 4.5 43.6 0.5
C31 A:WIX402 4.6 43.6 0.5
C A:GLN189 4.6 43.5 1.0
O A:GLU166 4.6 32.9 1.0
CA A:THR190 4.7 50.3 1.0
CD A:PRO168 4.8 61.4 1.0
C A:ALA191 4.8 39.7 1.0
N A:ALA191 4.9 57.9 1.0
C A:ARG188 4.9 29.0 1.0
CA A:ALA191 4.9 47.2 1.0
CA A:LEU167 5.0 37.3 1.0
CA A:GLN192 5.0 39.5 1.0

Chlorine binding site 3 out of 5 in 8e6a

Go back to Chlorine Binding Sites List in 8e6a
Chlorine binding site 3 out of 5 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor


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 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:66.6
occ:0.50
 CL01 A:WJ0403 0.0 66.6 0.5
CL01 A:WIX402 0.5 65.5 0.5
C02 A:WJ0403 1.8 45.8 0.5
C02 A:WIX402 1.9 45.2 0.5
C03 A:WIX402 2.8 45.1 0.5
C33 A:WJ0403 2.8 43.7 0.5
C03 A:WJ0403 2.8 45.4 0.5
C33 A:WIX402 2.9 43.6 0.5
O A:THR190 3.2 39.5 1.0
NE2 A:GLN192 3.7 26.4 1.0
CE A:MET165 3.8 41.8 1.0
CD2 A:LEU167 4.0 39.5 1.0
CB A:GLN192 4.1 38.7 1.0
C32 A:WJ0403 4.1 42.1 0.5
C04 A:WJ0403 4.1 43.7 0.5
C04 A:WIX402 4.1 43.7 0.5
C32 A:WIX402 4.2 42.2 0.5
C A:THR190 4.2 50.2 1.0
CD A:PRO168 4.3 61.4 1.0
CG A:GLN192 4.3 35.3 1.0
N A:GLN192 4.3 36.5 1.0
O A:ARG188 4.4 34.4 1.0
CD A:GLN192 4.4 31.7 1.0
O A:GLU166 4.4 32.9 1.0
CA A:LEU167 4.5 37.3 1.0
C31 A:WJ0403 4.6 43.6 0.5
N A:THR190 4.6 41.4 1.0
C31 A:WIX402 4.7 43.6 0.5
CG A:PRO168 4.8 70.0 1.0
CA A:GLN192 4.8 39.5 1.0
C A:ALA191 4.8 39.7 1.0
N A:PRO168 4.9 60.3 1.0
CA A:GLN189 4.9 39.3 1.0
CA A:ALA191 5.0 47.2 1.0

Chlorine binding site 4 out of 5 in 8e6a

Go back to Chlorine Binding Sites List in 8e6a
Chlorine binding site 4 out of 5 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor


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 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:69.6
occ:0.50
 CL01 B:WIX401 0.0 69.6 0.5
CL01 B:WJ0402 0.0 54.5 0.5
C02 B:WJ0402 1.8 44.7 0.5
C02 B:WIX401 1.8 48.1 0.5
C33 B:WJ0402 2.7 47.0 0.5
C33 B:WIX401 2.8 49.5 0.5
C03 B:WJ0402 2.8 44.4 0.5
C03 B:WIX401 2.8 48.2 0.5
O B:THR190 2.9 52.0 1.0
CE B:MET165 3.5 38.6 1.0
NE2 B:GLN192 3.6 39.5 1.0
C B:THR190 3.9 62.1 1.0
O B:ARG188 3.9 34.6 1.0
C32 B:WJ0402 4.1 43.4 0.5
C32 B:WIX401 4.1 44.3 0.5
C04 B:WJ0402 4.1 43.1 0.5
C04 B:WIX401 4.1 43.6 0.5
CB B:GLN192 4.2 41.8 1.0
N B:THR190 4.2 53.7 1.0
CG B:GLN192 4.2 41.2 1.0
CD B:GLN192 4.3 41.4 1.0
O B:GLU166 4.4 40.8 1.0
CD2 B:LEU167 4.4 42.7 1.0
N B:GLN192 4.5 44.9 1.0
C31 B:WJ0402 4.6 44.7 0.5
C31 B:WIX401 4.6 44.5 0.5
CA B:GLN189 4.7 43.2 1.0
CA B:THR190 4.7 53.8 1.0
C B:ALA191 4.8 59.0 1.0
C B:GLN189 4.8 46.5 1.0
N B:ALA191 4.8 69.4 1.0
CA B:LEU167 4.8 51.8 1.0
CA B:ALA191 4.9 65.5 1.0
CD B:PRO168 4.9 78.7 1.0
CA B:GLN192 5.0 46.1 1.0

Chlorine binding site 5 out of 5 in 8e6a

Go back to Chlorine Binding Sites List in 8e6a
Chlorine binding site 5 out of 5 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Chlorophenylethanol Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:54.5
occ:0.50
 CL01 B:WJ0402 0.0 54.5 0.5
CL01 B:WIX401 0.0 69.6 0.5
C02 B:WJ0402 1.8 44.7 0.5
C02 B:WIX401 1.8 48.1 0.5
C33 B:WJ0402 2.8 47.0 0.5
C03 B:WJ0402 2.8 44.4 0.5
C03 B:WIX401 2.8 48.2 0.5
C33 B:WIX401 2.8 49.5 0.5
O B:THR190 2.9 52.0 1.0
CE B:MET165 3.5 38.6 1.0
NE2 B:GLN192 3.5 39.5 1.0
O B:ARG188 3.9 34.6 1.0
C B:THR190 4.0 62.1 1.0
C32 B:WJ0402 4.1 43.4 0.5
C32 B:WIX401 4.1 44.3 0.5
C04 B:WJ0402 4.1 43.1 0.5
C04 B:WIX401 4.1 43.6 0.5
CB B:GLN192 4.2 41.8 1.0
N B:THR190 4.2 53.7 1.0
CG B:GLN192 4.2 41.2 1.0
CD B:GLN192 4.3 41.4 1.0
O B:GLU166 4.4 40.8 1.0
CD2 B:LEU167 4.4 42.7 1.0
N B:GLN192 4.5 44.9 1.0
C31 B:WJ0402 4.6 44.7 0.5
C31 B:WIX401 4.6 44.5 0.5
CA B:GLN189 4.7 43.2 1.0
CA B:THR190 4.8 53.8 1.0
C B:ALA191 4.8 59.0 1.0
C B:GLN189 4.8 46.5 1.0
CA B:LEU167 4.8 51.8 1.0
N B:ALA191 4.8 69.4 1.0
CA B:ALA191 4.9 65.5 1.0
CD B:PRO168 4.9 78.7 1.0
CA B:GLN192 5.0 46.1 1.0

Reference:

S.Lovell, W.C.Groutas. Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P-Chlorophenylethanol Based Inhibitor To Be Published.
Page generated: Tue Jul 30 08:57:40 2024

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