Atomistry » Chlorine » PDB 8uz8-8vf3 » 8v8g
Atomistry »
  Chlorine »
    PDB 8uz8-8vf3 »
      8v8g »

Chlorine in PDB 8v8g: Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Catalytic Domain (Residues 1-196) in Complex with Ensitrelvir (Esv)

Enzymatic activity of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Catalytic Domain (Residues 1-196) in Complex with Ensitrelvir (Esv)

All present enzymatic activity of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Catalytic Domain (Residues 1-196) in Complex with Ensitrelvir (Esv):
3.4.22.69;

Protein crystallography data

The structure of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Catalytic Domain (Residues 1-196) in Complex with Ensitrelvir (Esv), PDB code: 8v8g was solved by A.Kovalevsky, L.Coates, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.57 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.538, 62.479, 58.091, 90, 100.38, 90
R / Rfree (%) 15.9 / 20.1

Other elements in 8v8g:

The structure of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Catalytic Domain (Residues 1-196) in Complex with Ensitrelvir (Esv) also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Catalytic Domain (Residues 1-196) in Complex with Ensitrelvir (Esv) (pdb code 8v8g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Catalytic Domain (Residues 1-196) in Complex with Ensitrelvir (Esv), PDB code: 8v8g:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8v8g

Go back to Chlorine Binding Sites List in 8v8g
Chlorine binding site 1 out of 2 in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Catalytic Domain (Residues 1-196) in Complex with Ensitrelvir (Esv)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Catalytic Domain (Residues 1-196) in Complex with Ensitrelvir (Esv) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:21.5
occ:1.00
 CL2 A:7YY201 0.0 21.5 1.0
C22 A:7YY201 1.8 25.8 1.0
C21 A:7YY201 2.7 22.6 1.0
C13 A:7YY201 2.8 24.9 1.0
N12 A:7YY201 3.0 22.9 1.0
C11 A:7YY201 3.2 24.2 1.0
N10 A:7YY201 3.2 18.4 1.0
SG A:CYS145 3.5 19.8 1.0
CB A:CYS145 3.6 15.3 1.0
C34 A:7YY201 3.8 25.8 1.0
CD2 A:HIS41 3.9 19.4 1.0
CD2 A:LEU27 4.0 15.2 1.0
C20 A:7YY201 4.0 26.8 1.0
C14 A:7YY201 4.0 27.1 1.0
N24 A:7YY201 4.1 22.3 1.0
C08 A:7YY201 4.1 20.6 1.0
F33 A:7YY201 4.3 24.3 1.0
CB A:LEU27 4.5 17.4 1.0
C32 A:7YY201 4.5 27.9 1.0
C15 A:7YY201 4.5 26.1 1.0
O A:HOH309 4.7 36.3 1.0
C26 A:7YY201 4.7 21.1 1.0
CG A:LEU27 4.7 17.9 1.0
O09 A:7YY201 4.7 27.7 1.0
O A:THR26 4.7 22.1 1.0
CG A:HIS41 4.8 26.3 1.0
O A:HOH335 4.8 27.4 1.0
N07 A:7YY201 4.8 22.3 1.0
C25 A:7YY201 4.8 24.6 1.0
C35 A:7YY201 4.9 23.1 1.0
CB A:HIS41 4.9 22.1 1.0
NE2 A:HIS41 4.9 25.1 1.0

Chlorine binding site 2 out of 2 in 8v8g

Go back to Chlorine Binding Sites List in 8v8g
Chlorine binding site 2 out of 2 in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Catalytic Domain (Residues 1-196) in Complex with Ensitrelvir (Esv)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease Catalytic Domain (Residues 1-196) in Complex with Ensitrelvir (Esv) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:35.2
occ:0.60
 CL2 B:7YY201 0.0 35.2 0.6
C22 B:7YY201 1.8 34.3 0.6
NE2 B:HIS41 2.3 33.8 0.4
C21 B:7YY201 2.7 35.7 0.6
C13 B:7YY201 2.8 31.2 0.6
CE1 B:HIS41 2.9 29.4 0.4
N12 B:7YY201 3.0 31.4 0.6
N10 B:7YY201 3.1 34.3 0.6
C11 B:7YY201 3.1 29.7 0.6
SG B:CYS145 3.3 27.4 0.4
CD2 B:HIS41 3.4 30.4 0.4
SG B:CYS145 3.5 28.6 0.6
CB B:CYS145 3.6 26.7 0.4
CB B:CYS145 3.6 26.7 0.6
CD2 B:LEU27 3.7 25.2 1.0
C08 B:7YY201 4.0 34.5 0.6
C20 B:7YY201 4.0 34.4 0.6
C14 B:7YY201 4.0 36.3 0.6
ND1 B:HIS41 4.1 32.2 0.4
N24 B:7YY201 4.1 33.2 0.6
C34 B:7YY201 4.2 32.8 0.6
CG B:HIS41 4.4 29.4 0.4
O09 B:7YY201 4.5 32.2 0.6
CB B:LEU27 4.5 18.8 1.0
CG B:LEU27 4.5 25.9 1.0
C15 B:7YY201 4.5 33.6 0.6
CD2 B:HIS41 4.7 34.2 0.6
O B:THR26 4.7 32.2 1.0
CG2 B:THR25 4.7 35.1 1.0
N07 B:7YY201 4.7 30.9 0.6
F33 B:7YY201 4.8 35.9 0.6
C32 B:7YY201 4.9 40.3 0.6
C26 B:7YY201 4.9 35.4 0.6
C35 B:7YY201 4.9 31.4 0.6
C25 B:7YY201 4.9 35.0 0.6
O B:HOH350 5.0 44.5 1.0

Reference:

A.Kovalevsky, A.Aniana, L.Coates, R.Ghirlando, N.T.Nashed, J.M.Louis. Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of Sars-Cov-2 Main Protease. J.Mol.Biol. 68616 2024.
ISSN: ESSN 1089-8638
PubMed: 38762033
DOI: 10.1016/J.JMB.2024.168616
Page generated: Sun Jul 13 15:16:01 2025

Last articles

Na in 1VI6
Na in 1VKG
Na in 1VMJ
Na in 1VMH
Na in 1VMF
Na in 1VLM
Na in 1VK1
Na in 1VIZ
Na in 1VEL
Na in 1VE8
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy