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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy