Atomistry » Chlorine » PDB 7rhm-7rrn » 7rnh
Atomistry »
  Chlorine »
    PDB 7rhm-7rrn »
      7rnh »

Chlorine in PDB 7rnh: Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-45

Enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-45

All present enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-45:
3.4.22.69;

Protein crystallography data

The structure of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-45, PDB code: 7rnh was solved by A.Kovalevsky, D.W.Kneller, L.Coates, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.97 / 2.00
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 52.174, 81.98, 91.366, 90, 95.46, 90
R / Rfree (%) 16.1 / 20.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-45 (pdb code 7rnh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-45, PDB code: 7rnh:

Chlorine binding site 1 out of 1 in 7rnh

Go back to Chlorine Binding Sites List in 7rnh
Chlorine binding site 1 out of 1 in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-45


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 (Mpro) in Complex with Hl-3-45 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:53.4
occ:0.72
 CL16 A:5ZW401 0.0 53.4 0.7
C13 A:5ZW401 1.8 46.8 0.7
C14 A:5ZW401 2.7 44.3 0.7
C12 A:5ZW401 2.8 42.6 0.7
O A:ASP187 3.5 30.9 1.0
OH A:TYR54 3.5 29.3 1.0
CB A:HIS41 3.7 27.0 1.0
C A:ASP187 3.9 38.2 1.0
C15 A:5ZW401 4.0 43.9 0.7
CA A:ARG188 4.0 44.2 1.0
C11 A:5ZW401 4.1 43.4 0.7
CG A:MET49 4.1 74.7 1.0
CA A:MET49 4.1 66.0 1.0
CB A:MET49 4.1 68.2 1.0
N A:ARG188 4.3 30.6 1.0
CG A:HIS41 4.3 35.3 1.0
O A:MET49 4.4 65.2 1.0
SG A:CYS44 4.4 47.9 1.0
C10 A:5ZW401 4.6 41.3 0.7
N A:GLN189 4.6 65.8 1.0
C A:ARG188 4.6 54.6 1.0
CD2 A:HIS41 4.7 31.9 1.0
C A:MET49 4.8 67.0 1.0
CZ A:TYR54 4.8 27.1 1.0
CB A:CYS44 4.9 44.2 1.0
CA A:ASP187 4.9 27.9 1.0
CG A:PRO52 4.9 53.4 1.0
CA A:HIS41 5.0 29.8 1.0
CB A:ASP187 5.0 22.9 1.0

Reference:

D.W.Kneller, H.Li, S.Galanie, G.Phillips, A.Labbe, K.L.Weiss, Q.Zhang, M.A.Arnould, A.Clyde, H.Ma, A.Ramanathan, C.B.Jonsson, M.S.Head, L.Coates, J.M.Louis, P.V.Bonnesen, A.Kovalevsky. Structural, Electronic, and Electrostatic Determinants For Inhibitor Binding to Subsites S1 and S2 in Sars-Cov-2 Main Protease. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34705466
DOI: 10.1021/ACS.JMEDCHEM.1C01475
Page generated: Sun Jul 13 06:45:42 2025

Last articles

Mn in 9LJU
Mn in 9LJW
Mn in 9LJS
Mn in 9LJR
Mn in 9LJT
Mn in 9LJV
Mg in 9UA2
Mg in 9R96
Mg in 9VM1
Mg in 9P01
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy